bis(2-adamantyl)-[1-[bis(2-adamantyl)phosphanyl]butyl]phosphane

C44H68P2 — CID 87940963

IUPACbis(2-adamantyl)-[1-[bis(2-adamantyl)phosphanyl]butyl]phosphane
SMILESCCCC(P(C1C2CC3CC(C2)CC1C3)C1C2CC3CC(C2)CC1C3)P(C1C2CC3CC(C2)CC1C3)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C44H68P2/c1-2-3-40(45(41-32-8-24-4-25(10-32)11-33(41)9-24)42-34-12-26-5-27(14-34)15-35(42)13-26)46(43-36-16-28-6-29(18-36)19-37(43)17-28)44-38-20-30-7-31(22-38)23-39(44)21-30/h24-44H,2-23H2,1H3
InChIKeyJEJDHMMMNAWSKF-UHFFFAOYSA-N
MW658.98 g/mol
LogP12.38
Rot. Bonds8

About bis(2-adamantyl)-[1-[bis(2-adamantyl)phosphanyl]butyl]phosphane

bis(2-adamantyl)-[1-[bis(2-adamantyl)phosphanyl]butyl]phosphane (PubChem CID 87940963) has the molecular formula C44H68P2 and a molecular weight of 658.98 g/mol. Its IUPAC name is bis(2-adamantyl)-[1-[bis(2-adamantyl)phosphanyl]butyl]phosphane.

Molecular Properties

Compound Namebis(2-adamantyl)-[1-[bis(2-adamantyl)phosphanyl]butyl]phosphane
PubChem CID87940963
Molecular FormulaC44H68P2
Molecular Weight658.98 g/mol
Exact Mass658.48
IUPAC Namebis(2-adamantyl)-[1-[bis(2-adamantyl)phosphanyl]butyl]phosphane
SMILESCCCC(P(C1C2CC3CC(C2)CC1C3)C1C2CC3CC(C2)CC1C3)P(C1C2CC3CC(C2)CC1C3)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C44H68P2/c1-2-3-40(45(41-32-8-24-4-25(10-32)11-33(41)9-24)42-34-12-26-5-27(14-34)15-35(42)13-26)46(43-36-16-28-6-29(18-36)19-37(43)17-28)44-38-20-30-7-31(22-38)23-39(44)21-30/h24-44H,2-23H2,1H3
InChIKeyJEJDHMMMNAWSKF-UHFFFAOYSA-N
XLogP12.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.98
LogP ≤ 512.38
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

2-adamantyl-bis(2-methylbutan-2-yl)phosphane
CID 139972819
1-(2-adamantyl)-N,2-dimethylpentan-1-amine
CID 107893397
adamantane;hexane
CID 157109132
1-(2-adamantyl)hexan-1-ol
CID 115784330
ethane;2-ethyladamantane
CID 91302679
bis(2-adamantyl)-[[2-[bis(2-adamantyl)phosphanylmethyl]-4,5-dimethylcyclohexyl]methyl]phosphane
CID 87285036
1-(2-adamantyl)-N-methylhexan-1-amine
CID 115837552
adamantane;hydrate
CID 137498586
2-adamantyl(tripropyl)azanium chloride
CID 175064726
1-(2-adamantyl)octylhydrazine
CID 105293660
2-(1-adamantyl)pentanenitrile
CID 4183520
N,N-diethyladamantan-2-amine
CID 14054651

Frequently Asked Questions

What is the IUPAC name of bis(2-adamantyl)-[1-[bis(2-adamantyl)phosphanyl]butyl]phosphane?
The IUPAC name of bis(2-adamantyl)-[1-[bis(2-adamantyl)phosphanyl]butyl]phosphane (CID 87940963) is bis(2-adamantyl)-[1-[bis(2-adamantyl)phosphanyl]butyl]phosphane.
What is the SMILES notation for bis(2-adamantyl)-[1-[bis(2-adamantyl)phosphanyl]butyl]phosphane?
The canonical SMILES for bis(2-adamantyl)-[1-[bis(2-adamantyl)phosphanyl]butyl]phosphane is CCCC(P(C1C2CC3CC(C2)CC1C3)C1C2CC3CC(C2)CC1C3)P(C1C2CC3CC(C2)CC1C3)C1C2CC3CC(C2)CC1C3.
What is the InChIKey of bis(2-adamantyl)-[1-[bis(2-adamantyl)phosphanyl]butyl]phosphane?
The InChIKey is JEJDHMMMNAWSKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H68P2/c1-2-3-40(45(41-32-8-24-4-25(10-32)11-33(41)9-24)42-34-12-26-5-27(14-34)15-35(42)13-26)46(43-36-16-28-6-29(18-36)19-37(43)17-28)44-38-20-30-7-31(22-38)23-39(44)21-30/h24-44H,2-23H2,1H3.
What are the key properties of bis(2-adamantyl)-[1-[bis(2-adamantyl)phosphanyl]butyl]phosphane?
bis(2-adamantyl)-[1-[bis(2-adamantyl)phosphanyl]butyl]phosphane has a molecular weight of 658.98 g/mol, XLogP of 12.38, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-adamantyl)-[1-[bis(2-adamantyl)phosphanyl]butyl]phosphane is sourced from PubChem (CID 87940963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).