[3-bis(4-methylphenyl)phosphanyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-2-yl]-bis(4-methylphenyl)phosphane

C38H42P2 — CID 87964515

IUPAC[3-bis(4-methylphenyl)phosphanyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-2-yl]-bis(4-methylphenyl)phosphane
SMILESCc1ccc(P(c2ccc(C)cc2)C2CC3=CCCCC3CC2P(c2ccc(C)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C38H42P2/c1-27-9-17-33(18-10-27)39(34-19-11-28(2)12-20-34)37-25-31-7-5-6-8-32(31)26-38(37)40(35-21-13-29(3)14-22-35)36-23-15-30(4)16-24-36/h7,9-24,32,37-38H,5-6,8,25-26H2,1-4H3
InChIKeyJBAKIXDXJOJSPH-UHFFFAOYSA-N
MW560.70 g/mol
LogP8.74
Rot. Bonds6

About [3-bis(4-methylphenyl)phosphanyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-2-yl]-bis(4-methylphenyl)phosphane

[3-bis(4-methylphenyl)phosphanyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-2-yl]-bis(4-methylphenyl)phosphane (PubChem CID 87964515) has the molecular formula C38H42P2 and a molecular weight of 560.70 g/mol. Its IUPAC name is [3-bis(4-methylphenyl)phosphanyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-2-yl]-bis(4-methylphenyl)phosphane.

Molecular Properties

Compound Name[3-bis(4-methylphenyl)phosphanyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-2-yl]-bis(4-methylphenyl)phosphane
PubChem CID87964515
Molecular FormulaC38H42P2
Molecular Weight560.70 g/mol
Exact Mass560.28
IUPAC Name[3-bis(4-methylphenyl)phosphanyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-2-yl]-bis(4-methylphenyl)phosphane
SMILESCc1ccc(P(c2ccc(C)cc2)C2CC3=CCCCC3CC2P(c2ccc(C)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C38H42P2/c1-27-9-17-33(18-10-27)39(34-19-11-28(2)12-20-34)37-25-31-7-5-6-8-32(31)26-38(37)40(35-21-13-29(3)14-22-35)36-23-15-30(4)16-24-36/h7,9-24,32,37-38H,5-6,8,25-26H2,1-4H3
InChIKeyJBAKIXDXJOJSPH-UHFFFAOYSA-N
XLogP8.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.70
LogP ≤ 58.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-bis(4-methylphenyl)phosphanyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-2-yl]-bis(4-methylphenyl)phosphane?
The IUPAC name of [3-bis(4-methylphenyl)phosphanyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-2-yl]-bis(4-methylphenyl)phosphane (CID 87964515) is [3-bis(4-methylphenyl)phosphanyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-2-yl]-bis(4-methylphenyl)phosphane.
What is the SMILES notation for [3-bis(4-methylphenyl)phosphanyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-2-yl]-bis(4-methylphenyl)phosphane?
The canonical SMILES for [3-bis(4-methylphenyl)phosphanyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-2-yl]-bis(4-methylphenyl)phosphane is Cc1ccc(P(c2ccc(C)cc2)C2CC3=CCCCC3CC2P(c2ccc(C)cc2)c2ccc(C)cc2)cc1.
What is the InChIKey of [3-bis(4-methylphenyl)phosphanyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-2-yl]-bis(4-methylphenyl)phosphane?
The InChIKey is JBAKIXDXJOJSPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42P2/c1-27-9-17-33(18-10-27)39(34-19-11-28(2)12-20-34)37-25-31-7-5-6-8-32(31)26-38(37)40(35-21-13-29(3)14-22-35)36-23-15-30(4)16-24-36/h7,9-24,32,37-38H,5-6,8,25-26H2,1-4H3.
What are the key properties of [3-bis(4-methylphenyl)phosphanyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-2-yl]-bis(4-methylphenyl)phosphane?
[3-bis(4-methylphenyl)phosphanyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-2-yl]-bis(4-methylphenyl)phosphane has a molecular weight of 560.70 g/mol, XLogP of 8.74, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bis(4-methylphenyl)phosphanyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-2-yl]-bis(4-methylphenyl)phosphane is sourced from PubChem (CID 87964515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).