[3,4-diphenyl-2-[2-(phosphanylmethyl)-2-adamantyl]cyclopenta-2,4-dien-1-yl]methyl-bis(2-methylphenyl)phosphane

C43H46P2 — CID 176529660

IUPAC[3,4-diphenyl-2-[2-(phosphanylmethyl)-2-adamantyl]cyclopenta-2,4-dien-1-yl]methyl-bis(2-methylphenyl)phosphane
SMILESCc1ccccc1P(CC1C=C(c2ccccc2)C(c2ccccc2)=C1C1(CP)C2CC3CC(C2)CC1C3)c1ccccc1C
InChIInChI=1S/C43H46P2/c1-29-13-9-11-19-39(29)45(40-20-12-10-14-30(40)2)27-35-26-38(33-15-5-3-6-16-33)41(34-17-7-4-8-18-34)42(35)43(28-44)36-22-31-21-32(24-36)25-37(43)23-31/h3-20,26,31-32,35-37H,21-25,27-28,44H2,1-2H3
InChIKeyMRYSJHJOKQGWFX-UHFFFAOYSA-N
MW624.79 g/mol
LogP10.22
Rot. Bonds8

About [3,4-diphenyl-2-[2-(phosphanylmethyl)-2-adamantyl]cyclopenta-2,4-dien-1-yl]methyl-bis(2-methylphenyl)phosphane

[3,4-diphenyl-2-[2-(phosphanylmethyl)-2-adamantyl]cyclopenta-2,4-dien-1-yl]methyl-bis(2-methylphenyl)phosphane (PubChem CID 176529660) has the molecular formula C43H46P2 and a molecular weight of 624.79 g/mol. Its IUPAC name is [3,4-diphenyl-2-[2-(phosphanylmethyl)-2-adamantyl]cyclopenta-2,4-dien-1-yl]methyl-bis(2-methylphenyl)phosphane.

Molecular Properties

Compound Name[3,4-diphenyl-2-[2-(phosphanylmethyl)-2-adamantyl]cyclopenta-2,4-dien-1-yl]methyl-bis(2-methylphenyl)phosphane
PubChem CID176529660
Molecular FormulaC43H46P2
Molecular Weight624.79 g/mol
Exact Mass624.31
IUPAC Name[3,4-diphenyl-2-[2-(phosphanylmethyl)-2-adamantyl]cyclopenta-2,4-dien-1-yl]methyl-bis(2-methylphenyl)phosphane
SMILESCc1ccccc1P(CC1C=C(c2ccccc2)C(c2ccccc2)=C1C1(CP)C2CC3CC(C2)CC1C3)c1ccccc1C
InChIInChI=1S/C43H46P2/c1-29-13-9-11-19-39(29)45(40-20-12-10-14-30(40)2)27-35-26-38(33-15-5-3-6-16-33)41(34-17-7-4-8-18-34)42(35)43(28-44)36-22-31-21-32(24-36)25-37(43)23-31/h3-20,26,31-32,35-37H,21-25,27-28,44H2,1-2H3
InChIKeyMRYSJHJOKQGWFX-UHFFFAOYSA-N
XLogP10.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.79
LogP ≤ 510.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

bis(2-methylphenyl)-[[2-[2-(phosphanylmethyl)-2-adamantyl]-5-trimethylsilylphenyl]methyl]phosphane
CID 87241751
2,2-bis(2-methylphenyl)adamantane
CID 173019574
(2-methylphenyl)-[3-[(2-methylphenyl)-phenylphosphanyl]propyl]-phenylphosphane
CID 18962661
2-(2-methylphenyl)adamantan-2-ol
CID 14198294
bis(2-methylphenyl)-[[5-(2-phenylpropan-2-yl)-2-[2-(phosphanylmethyl)-1-adamantyl]phenyl]methyl]phosphane
CID 87241816
bis(1-adamantyl)-[[2-[bis(2-methylphenyl)phosphanylmethyl]-4,5-ditert-butylphenyl]methyl]phosphane
CID 87315189
(4-methoxyphenyl)methyl-(2-methylphenyl)-phenylphosphane
CID 174887519
CID 58850505
CID 58850505
[2-tert-butyl-3,4-diphenyl-5-(phosphanylmethyl)cyclopenta-2,4-dien-1-yl]methyl-bis(2-methylphenyl)phosphane;cyclopentane;iron
CID 87241826
bis(1-adamantyl)-[[2-[bis(2-methylphenyl)-phosphanylmethyl]-4,5-diphenylphenyl]methyl]phosphane
CID 118353007
(2-bromo-2-adamantyl)-phenylmethanone
CID 10245377
4,5-diphenylspiro[1,3-oxathiole-2,2'-adamantane]
CID 15364629

Frequently Asked Questions

What is the IUPAC name of [3,4-diphenyl-2-[2-(phosphanylmethyl)-2-adamantyl]cyclopenta-2,4-dien-1-yl]methyl-bis(2-methylphenyl)phosphane?
The IUPAC name of [3,4-diphenyl-2-[2-(phosphanylmethyl)-2-adamantyl]cyclopenta-2,4-dien-1-yl]methyl-bis(2-methylphenyl)phosphane (CID 176529660) is [3,4-diphenyl-2-[2-(phosphanylmethyl)-2-adamantyl]cyclopenta-2,4-dien-1-yl]methyl-bis(2-methylphenyl)phosphane.
What is the SMILES notation for [3,4-diphenyl-2-[2-(phosphanylmethyl)-2-adamantyl]cyclopenta-2,4-dien-1-yl]methyl-bis(2-methylphenyl)phosphane?
The canonical SMILES for [3,4-diphenyl-2-[2-(phosphanylmethyl)-2-adamantyl]cyclopenta-2,4-dien-1-yl]methyl-bis(2-methylphenyl)phosphane is Cc1ccccc1P(CC1C=C(c2ccccc2)C(c2ccccc2)=C1C1(CP)C2CC3CC(C2)CC1C3)c1ccccc1C.
What is the InChIKey of [3,4-diphenyl-2-[2-(phosphanylmethyl)-2-adamantyl]cyclopenta-2,4-dien-1-yl]methyl-bis(2-methylphenyl)phosphane?
The InChIKey is MRYSJHJOKQGWFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H46P2/c1-29-13-9-11-19-39(29)45(40-20-12-10-14-30(40)2)27-35-26-38(33-15-5-3-6-16-33)41(34-17-7-4-8-18-34)42(35)43(28-44)36-22-31-21-32(24-36)25-37(43)23-31/h3-20,26,31-32,35-37H,21-25,27-28,44H2,1-2H3.
What are the key properties of [3,4-diphenyl-2-[2-(phosphanylmethyl)-2-adamantyl]cyclopenta-2,4-dien-1-yl]methyl-bis(2-methylphenyl)phosphane?
[3,4-diphenyl-2-[2-(phosphanylmethyl)-2-adamantyl]cyclopenta-2,4-dien-1-yl]methyl-bis(2-methylphenyl)phosphane has a molecular weight of 624.79 g/mol, XLogP of 10.22, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4-diphenyl-2-[2-(phosphanylmethyl)-2-adamantyl]cyclopenta-2,4-dien-1-yl]methyl-bis(2-methylphenyl)phosphane is sourced from PubChem (CID 176529660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).