[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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Related Compounds

CID 634876
CID 634876
CID 10985391
CID 10985391
CID 2734940
CID 2734940
CID 4189905
CID 4189905
CID 4189906
CID 4189906
CID 4366894
CID 4366894
CID 4642097
CID 4642097
CID 11155794
CID 11155794
CID 11309256
CID 11309256
CID 57341466
CID 57341466
CID 57341468
CID 57341468
CID 57341827
CID 57341827

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).