bis(1-adamantyl)-[[2-(ditert-butylphosphanylmethyl)cyclopenta-1,4-dien-1-yl]methyl]phosphane

C35H56P2 — CID 157306654

IUPACbis(1-adamantyl)-[[2-(ditert-butylphosphanylmethyl)cyclopenta-1,4-dien-1-yl]methyl]phosphane
SMILESCC(C)(C)P(CC1=C(CP(C23CC4CC(CC(C4)C2)C3)C23CC4CC(CC(C4)C2)C3)C=CC1)C(C)(C)C
InChIInChI=1S/C35H56P2/c1-32(2,3)36(33(4,5)6)22-30-8-7-9-31(30)23-37(34-16-24-10-25(17-34)12-26(11-24)18-34)35-19-27-13-28(20-35)15-29(14-27)21-35/h7,9,24-29H,8,10-23H2,1-6H3
InChIKeyFJYLIWQGVWWZKH-UHFFFAOYSA-N
MW538.78 g/mol
LogP10.74
Rot. Bonds6

About bis(1-adamantyl)-[[2-(ditert-butylphosphanylmethyl)cyclopenta-1,4-dien-1-yl]methyl]phosphane

bis(1-adamantyl)-[[2-(ditert-butylphosphanylmethyl)cyclopenta-1,4-dien-1-yl]methyl]phosphane (PubChem CID 157306654) has the molecular formula C35H56P2 and a molecular weight of 538.78 g/mol. Its IUPAC name is bis(1-adamantyl)-[[2-(ditert-butylphosphanylmethyl)cyclopenta-1,4-dien-1-yl]methyl]phosphane.

Molecular Properties

Compound Namebis(1-adamantyl)-[[2-(ditert-butylphosphanylmethyl)cyclopenta-1,4-dien-1-yl]methyl]phosphane
PubChem CID157306654
Molecular FormulaC35H56P2
Molecular Weight538.78 g/mol
Exact Mass538.39
IUPAC Namebis(1-adamantyl)-[[2-(ditert-butylphosphanylmethyl)cyclopenta-1,4-dien-1-yl]methyl]phosphane
SMILESCC(C)(C)P(CC1=C(CP(C23CC4CC(CC(C4)C2)C3)C23CC4CC(CC(C4)C2)C3)C=CC1)C(C)(C)C
InChIInChI=1S/C35H56P2/c1-32(2,3)36(33(4,5)6)22-30-8-7-9-31(30)23-37(34-16-24-10-25(17-34)12-26(11-24)18-34)35-19-27-13-28(20-35)15-29(14-27)21-35/h7,9,24-29H,8,10-23H2,1-6H3
InChIKeyFJYLIWQGVWWZKH-UHFFFAOYSA-N
XLogP10.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.78
LogP ≤ 510.74
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(1-adamantyl)-[[2-(ditert-butylphosphanylmethyl)phenyl]methyl]phosphane
CID 87284879
bis(1-adamantyl)-[[2-[bis(1-adamantyl)phosphanylmethyl]-4,5-ditert-butylphenyl]methyl]phosphane
CID 87463484
bis(1-adamantyl)-[[4-tert-butyl-2-[phosphanyl-di(piperazin-2-yl)methyl]cyclopenta-1,4-dien-1-yl]methyl]phosphane
CID 161237191
bis(1-adamantyl)-benzylphosphane;palladium
CID 87886000
bis(1-adamantyl)-[[2-[bis(2-methylphenyl)phosphanylmethyl]-4,5-ditert-butylphenyl]methyl]phosphane
CID 87315189
bis(1-adamantyl)-butylphosphane;hydrobromide
CID 153370159
bis(1-adamantyl)-[[4,5-ditert-butyl-2-[phosphanyl-bis(1H-pyrrol-2-yl)methyl]phenyl]methyl]phosphane
CID 140667827
bis(1-adamantyl)-(1-cyclohexyl-2-ditert-butylphosphanylethyl)phosphane
CID 90960480
bis(1-adamantyl)-[[4-tert-butyl-2-(dipyridin-2-ylphosphanylmethyl)phenyl]methyl]phosphane
CID 87343531
bis(1-adamantyl)-prop-2-enylphosphane
CID 11633204
bis(1-adamantyl)-propan-2-ylphosphane
CID 12040497
bis(1-adamantyl)-[[2-[bis(1,3-diazinan-2-yl)-phosphanylmethyl]-4,5-bis(trimethylsilyl)phenyl]methyl]phosphane
CID 140667851

Frequently Asked Questions

What is the IUPAC name of bis(1-adamantyl)-[[2-(ditert-butylphosphanylmethyl)cyclopenta-1,4-dien-1-yl]methyl]phosphane?
The IUPAC name of bis(1-adamantyl)-[[2-(ditert-butylphosphanylmethyl)cyclopenta-1,4-dien-1-yl]methyl]phosphane (CID 157306654) is bis(1-adamantyl)-[[2-(ditert-butylphosphanylmethyl)cyclopenta-1,4-dien-1-yl]methyl]phosphane.
What is the SMILES notation for bis(1-adamantyl)-[[2-(ditert-butylphosphanylmethyl)cyclopenta-1,4-dien-1-yl]methyl]phosphane?
The canonical SMILES for bis(1-adamantyl)-[[2-(ditert-butylphosphanylmethyl)cyclopenta-1,4-dien-1-yl]methyl]phosphane is CC(C)(C)P(CC1=C(CP(C23CC4CC(CC(C4)C2)C3)C23CC4CC(CC(C4)C2)C3)C=CC1)C(C)(C)C.
What is the InChIKey of bis(1-adamantyl)-[[2-(ditert-butylphosphanylmethyl)cyclopenta-1,4-dien-1-yl]methyl]phosphane?
The InChIKey is FJYLIWQGVWWZKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H56P2/c1-32(2,3)36(33(4,5)6)22-30-8-7-9-31(30)23-37(34-16-24-10-25(17-34)12-26(11-24)18-34)35-19-27-13-28(20-35)15-29(14-27)21-35/h7,9,24-29H,8,10-23H2,1-6H3.
What are the key properties of bis(1-adamantyl)-[[2-(ditert-butylphosphanylmethyl)cyclopenta-1,4-dien-1-yl]methyl]phosphane?
bis(1-adamantyl)-[[2-(ditert-butylphosphanylmethyl)cyclopenta-1,4-dien-1-yl]methyl]phosphane has a molecular weight of 538.78 g/mol, XLogP of 10.74, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-adamantyl)-[[2-(ditert-butylphosphanylmethyl)cyclopenta-1,4-dien-1-yl]methyl]phosphane is sourced from PubChem (CID 157306654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).