1-(11bR)-Dinaphtho[2,1-d:1',2'-f][1,3,2]dioxaphosphepin-4-yl-1,2,3,4-tetrahydroquinoline

Catalog Number	ACM1360145090
CAS	1360145-09-0
Structure
Synonyms	(R)-THQphos
IUPAC Name	1-(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-yl)-3,4-dihydro-2H-quinoline
Molecular Weight	447.46
Molecular Formula	C29H22NO2P
InChI	YQTDEFANHFXFGX-UHFFFAOYSA-N
InChI Key	InChI=1S/C29H22NO2P/c1-4-12-23-20(8-1)15-17-26-28(23)29-24-13-5-2-9-21(24)16-18-27(29)32-33(31-26)30-19-7-11-22-10-3-6-14-25(22)30/h1-6,8-10,12-18H,7,11,19H2
Boiling Point	653.5±48.0 °C(Predicted)
Purity	98%
Isomeric SMILES	C1CC2=CC=CC=C2N(C1)P3OC4=C(C5=CC=CC=C5C=C4)C6=C(O3)C=CC7=CC=CC=C76
pKa	1.29±0.20(Predicted)

Q&A

What is the molecular weight of 1-(11bR)-Dinaphtho[2,1-d:1',2'-f][1,3,2]dioxaphosphepin-4-yl-1,2,3,4-tetrahydroquinoline?

The molecular weight is 447.5g/mol.

What is the exact mass of the compound?

The exact mass is 447.13881594.

How many heavy atoms are present in the compound?

There are 33 heavy atoms.

How many hydrogen bond acceptors are there?

There are 3 hydrogen bond acceptors.

What is the canonical SMILES of the compound?

C1CC2=CC=CC=C2N(C1)P3OC4=C(C5=CC=CC=C5C=C4)C6=C(O3)C=CC7=CC=CC=C76

What is the InChI of the compound?

InChI=1S/C29H22NO2P/c1-4-12-23-20(8-1)15-17-26-28(23)29-24-13-5-2-9-21(24)16-18-27(29)32-33(31-26)30-19-7-11-22-10-3-6-14-25(22)30/h1-6,8-10,12-18H,7,11,19H2

How many rotatable bonds are there in the compound?

There is 1 rotatable bond.

What is the XLogP3 value of the compound?

The XLogP3 value is 8.3.

Provide a depositor-supplied synonym of the compound.

(R)-THQphos

What is the IUPAC name of the compound?

1-(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-yl)-3,4-dihydro-2H-quinoline