[2-[bis[(3,5-dimethyl-1-adamantyl)phosphanyl]methyl]phenyl]methyl-bis(2-methylphenyl)phosphane

C46H61P3 — CID 87241694

IUPAC[2-[bis[(3,5-dimethyl-1-adamantyl)phosphanyl]methyl]phenyl]methyl-bis(2-methylphenyl)phosphane
SMILESCc1ccccc1P(Cc1ccccc1C(PC12CC3CC(C)(CC(C)(C3)C1)C2)PC12CC3CC(C)(CC(C)(C3)C1)C2)c1ccccc1C
InChIInChI=1S/C46H61P3/c1-32-13-7-11-17-38(32)49(39-18-12-8-14-33(39)2)25-36-15-9-10-16-37(36)40(47-45-23-34-19-41(3,28-45)26-42(4,20-34)29-45)48-46-24-35-21-43(5,30-46)27-44(6,22-35)31-46/h7-18,34-35,40,47-48H,19-31H2,1-6H3
InChIKeyJSWWQYTUCKNLOK-UHFFFAOYSA-N
MW706.92 g/mol
LogP12.79
Rot. Bonds9

About [2-[bis[(3,5-dimethyl-1-adamantyl)phosphanyl]methyl]phenyl]methyl-bis(2-methylphenyl)phosphane

[2-[bis[(3,5-dimethyl-1-adamantyl)phosphanyl]methyl]phenyl]methyl-bis(2-methylphenyl)phosphane (PubChem CID 87241694) has the molecular formula C46H61P3 and a molecular weight of 706.92 g/mol. Its IUPAC name is [2-[bis[(3,5-dimethyl-1-adamantyl)phosphanyl]methyl]phenyl]methyl-bis(2-methylphenyl)phosphane.

Molecular Properties

Compound Name[2-[bis[(3,5-dimethyl-1-adamantyl)phosphanyl]methyl]phenyl]methyl-bis(2-methylphenyl)phosphane
PubChem CID87241694
Molecular FormulaC46H61P3
Molecular Weight706.92 g/mol
Exact Mass706.40
IUPAC Name[2-[bis[(3,5-dimethyl-1-adamantyl)phosphanyl]methyl]phenyl]methyl-bis(2-methylphenyl)phosphane
SMILESCc1ccccc1P(Cc1ccccc1C(PC12CC3CC(C)(CC(C)(C3)C1)C2)PC12CC3CC(C)(CC(C)(C3)C1)C2)c1ccccc1C
InChIInChI=1S/C46H61P3/c1-32-13-7-11-17-38(32)49(39-18-12-8-14-33(39)2)25-36-15-9-10-16-37(36)40(47-45-23-34-19-41(3,28-45)26-42(4,20-34)29-45)48-46-24-35-21-43(5,30-46)27-44(6,22-35)31-46/h7-18,34-35,40,47-48H,19-31H2,1-6H3
InChIKeyJSWWQYTUCKNLOK-UHFFFAOYSA-N
XLogP12.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.92
LogP ≤ 512.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[bis[(3,5-dimethyl-1-adamantyl)phosphanyl]methyl]phenyl]methyl-bis(2-methylphenyl)phosphane?
The IUPAC name of [2-[bis[(3,5-dimethyl-1-adamantyl)phosphanyl]methyl]phenyl]methyl-bis(2-methylphenyl)phosphane (CID 87241694) is [2-[bis[(3,5-dimethyl-1-adamantyl)phosphanyl]methyl]phenyl]methyl-bis(2-methylphenyl)phosphane.
What is the SMILES notation for [2-[bis[(3,5-dimethyl-1-adamantyl)phosphanyl]methyl]phenyl]methyl-bis(2-methylphenyl)phosphane?
The canonical SMILES for [2-[bis[(3,5-dimethyl-1-adamantyl)phosphanyl]methyl]phenyl]methyl-bis(2-methylphenyl)phosphane is Cc1ccccc1P(Cc1ccccc1C(PC12CC3CC(C)(CC(C)(C3)C1)C2)PC12CC3CC(C)(CC(C)(C3)C1)C2)c1ccccc1C.
What is the InChIKey of [2-[bis[(3,5-dimethyl-1-adamantyl)phosphanyl]methyl]phenyl]methyl-bis(2-methylphenyl)phosphane?
The InChIKey is JSWWQYTUCKNLOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H61P3/c1-32-13-7-11-17-38(32)49(39-18-12-8-14-33(39)2)25-36-15-9-10-16-37(36)40(47-45-23-34-19-41(3,28-45)26-42(4,20-34)29-45)48-46-24-35-21-43(5,30-46)27-44(6,22-35)31-46/h7-18,34-35,40,47-48H,19-31H2,1-6H3.
What are the key properties of [2-[bis[(3,5-dimethyl-1-adamantyl)phosphanyl]methyl]phenyl]methyl-bis(2-methylphenyl)phosphane?
[2-[bis[(3,5-dimethyl-1-adamantyl)phosphanyl]methyl]phenyl]methyl-bis(2-methylphenyl)phosphane has a molecular weight of 706.92 g/mol, XLogP of 12.79, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[bis[(3,5-dimethyl-1-adamantyl)phosphanyl]methyl]phenyl]methyl-bis(2-methylphenyl)phosphane is sourced from PubChem (CID 87241694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).