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(11aR)-5-[3,5-Bis(1,1-dimethylethyl)-4-methoxyphenyl]-5,6,10,11,12,13-hexahydro-4H-Diindeno[7,1-cd:1',7'-ef]phosphocin

Catalog Number ACM1201325883
CAS 1201325-88-3
Synonyms 4H-Diindeno[7,1-cd:1',7'-ef]phosphocin, 5-[3,5-bis(1,1-dimethylethyl)-4-methoxyphenyl]-5,6,10,11,12,13-hexahydro-, (11aR)-
IUPAC Name 10-(3,5-ditert-butyl-4-methoxyphenyl)-10-phosphapentacyclo[10.6.1.11,4.016,19.08,20]icosa-4(20),5,7,12,14,16(19)-hexaene
Molecular Weight 496.66
Molecular Formula C34H41OP
InChI VFIGZXLUGVMNDE-UHFFFAOYSA-N
InChI Key InChI=1S/C34H41OP/c1-32(2,3)27-18-26(19-28(31(27)35-7)33(4,5)6)36-20-24-12-8-10-22-14-16-34(29(22)24)17-15-23-11-9-13-25(21-36)30(23)34/h8-13,18-19H,14-17,20-21H2,1-7H3
Purity 98%+
Isomeric SMILES CC(C)(C)C1=CC(=CC(=C1OC)C(C)(C)C)P2CC3=CC=CC4=C3C5(CC4)CCC6=C5C(=CC=C6)C2
Q&A

What is the exact mass of the compound?

The exact mass of the compound is 496.28950292.

What is the IUPAC name of the compound?

The IUPAC name of the compound is 10-(3,5-ditert-butyl-4-methoxyphenyl)-10-phosphapentacyclo[10.6.1.11,4.016,19.08,20]icosa-4(20),5,7,12,14,16(19)-hexaene.

How many heavy atoms are present in the compound?

There are 36 heavy atoms present in the compound.

What is the Monoisotopic Mass of the compound?

The Monoisotopic Mass of the compound is 496.28950292.

How many rotatable bonds are present in the compound?

There are 4 rotatable bonds present in the compound.

What is the topological polar surface area of the compound?

The topological polar surface area of the compound is 9.2.

How many hydrogen bond acceptors are present in the compound?

There is 1 hydrogen bond acceptor present in the compound.

What is the Canonical SMILES of the compound?

The Canonical SMILES of the compound is CC(C)(C)C1=CC(=CC(=C1OC)C(C)(C)C)P2CC3=CC=CC4=C3C5(CC4)CCC6=C5C(=CC=C6)C2.

What is the name of the compound in the Depositor-Supplied Synonyms?

The compound is also known as (11aS)-5-[3,5-Bis(1,1-dimethylethyl)-4-methoxyphenyl]-5,6,10,11,12,13-hexahydro-4H-Diindeno[7,1-cd:1',7'-ef]phosphocin

What is the InChI of the compound?

The InChI of the compound is InChI=1S/C34H41OP/c1-32(2,3)27-18-26(19-28(31(27)35-7)33(4,5)6)36-20-24-12-8-10-22-14-16-34(29(22)24)17-15-23-11-9-13-25(21-36)30(23)34/h8-13,18-19H,14-17,20-21H2,1-7H3.

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