N-Methyl-N-[(S)-1-phenylethyl]-dinaphtho[2,1-d:1',2'-f][1,3,2]dioxaphosphepin-4-amine

Catalog Number	ACM712352040
CAS	712352-04-0
Structure
Synonyms	S-N-Methyl-N-[(1S)-1-phenylethyl]-Dinaphtho[2,1-d:1',2'-f][1,3,2]dioxaphosphepin-4-aMine
IUPAC Name	N-methyl-N-[(1S)-1-phenylethyl]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine
Molecular Weight	449.48
Molecular Formula	C29H24NO2P
InChI	WZQUIEYZCMZJOB-FQEVSTJZSA-N
InChI Key	InChI=1S/C29H24NO2P/c1-20(21-10-4-3-5-11-21)30(2)33-31-26-18-16-22-12-6-8-14-24(22)28(26)29-25-15-9-7-13-23(25)17-19-27(29)32-33/h3-20H,1-2H3/t20-/m0/s1
Boiling Point	633.4±48.0 °C(Predicted)
Purity	98%
Isomeric SMILES	C[C@@H](C1=CC=CC=C1)N(C)P2OC3=C(C4=CC=CC=C4C=C3)C5=C(O2)C=CC6=CC=CC=C65
pKa	0.32±0.20(Predicted)

Q&A

What is the molecular weight of N-Methyl-N-[(S)-1-phenylethyl]-dinaphtho[2,1-d:1',2'-f][1,3,2]dioxaphosphepin-4-amine?

The molecular weight is 449.5g/mol.

How many hydrogen bond acceptors does N-Methyl-N-[(S)-1-phenylethyl]-dinaphtho[2,1-d:1',2'-f][1,3,2]dioxaphosphepin-4-amine have?

It has 3 hydrogen bond acceptors.

What is the Canonical SMILES representation of N-Methyl-N-[(S)-1-phenylethyl]-dinaphtho[2,1-d:1',2'-f][1,3,2]dioxaphosphepin-4-amine?

CC(C1=CC=CC=C1)N(C)P2OC3=C(C4=CC=CC=C4C=C3)C5=C(O2)C=CC6=CC=CC=C65

Is N-Methyl-N-[(S)-1-phenylethyl]-dinaphtho[2,1-d:1',2'-f][1,3,2]dioxaphosphepin-4-amine optically active?

Yes, it has 1 defined atom stereocenter.

What is the InChIKey of N-Methyl-N-[(S)-1-phenylethyl]-dinaphtho[2,1-d:1',2'-f][1,3,2]dioxaphosphepin-4-amine?

WZQUIEYZCMZJOB-FQEVSTJZSA-N

How many heavy atoms does N-Methyl-N-[(S)-1-phenylethyl]-dinaphtho[2,1-d:1',2'-f][1,3,2]dioxaphosphepin-4-amine contain?

It contains 33 heavy atoms.

What is the IUPAC name of N-Methyl-N-[(S)-1-phenylethyl]-dinaphtho[2,1-d:1',2'-f][1,3,2]dioxaphosphepin-4-amine?

N-methyl-N-[(1S)-1-phenylethyl]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine

What is the topological polar surface area of N-Methyl-N-[(S)-1-phenylethyl]-dinaphtho[2,1-d:1',2'-f][1,3,2]dioxaphosphepin-4-amine?

The topological polar surface area is 29.5.

How many rotatable bonds does N-Methyl-N-[(S)-1-phenylethyl]-dinaphtho[2,1-d:1',2'-f][1,3,2]dioxaphosphepin-4-amine have?

It has 3 rotatable bonds.

What is the exact mass of N-Methyl-N-[(S)-1-phenylethyl]-dinaphtho[2,1-d:1',2'-f][1,3,2]dioxaphosphepin-4-amine?

The exact mass is 449.15446601.