ditert-butyl-[cyclopenta-1,3-dien-1-yl-(2-dicyclohexylphosphanylcyclopenta-1,3-dien-1-yl)methyl]phosphane

C31H50P2 — CID 71290444

IUPACditert-butyl-[cyclopenta-1,3-dien-1-yl-(2-dicyclohexylphosphanylcyclopenta-1,3-dien-1-yl)methyl]phosphane
SMILESCC(C)(C)P(C(C1=CC=CC1)C1=C(P(C2CCCCC2)C2CCCCC2)C=CC1)C(C)(C)C
InChIInChI=1S/C31H50P2/c1-30(2,3)33(31(4,5)6)29(24-16-13-14-17-24)27-22-15-23-28(27)32(25-18-9-7-10-19-25)26-20-11-8-12-21-26/h13-16,23,25-26,29H,7-12,17-22H2,1-6H3
InChIKeyCLEHBHUNTOBZMG-UHFFFAOYSA-N
MW484.69 g/mol
LogP10.68
Rot. Bonds6

About ditert-butyl-[cyclopenta-1,3-dien-1-yl-(2-dicyclohexylphosphanylcyclopenta-1,3-dien-1-yl)methyl]phosphane

ditert-butyl-[cyclopenta-1,3-dien-1-yl-(2-dicyclohexylphosphanylcyclopenta-1,3-dien-1-yl)methyl]phosphane (PubChem CID 71290444) has the molecular formula C31H50P2 and a molecular weight of 484.69 g/mol. Its IUPAC name is ditert-butyl-[cyclopenta-1,3-dien-1-yl-(2-dicyclohexylphosphanylcyclopenta-1,3-dien-1-yl)methyl]phosphane.

Molecular Properties

Compound Nameditert-butyl-[cyclopenta-1,3-dien-1-yl-(2-dicyclohexylphosphanylcyclopenta-1,3-dien-1-yl)methyl]phosphane
PubChem CID71290444
Molecular FormulaC31H50P2
Molecular Weight484.69 g/mol
Exact Mass484.34
IUPAC Nameditert-butyl-[cyclopenta-1,3-dien-1-yl-(2-dicyclohexylphosphanylcyclopenta-1,3-dien-1-yl)methyl]phosphane
SMILESCC(C)(C)P(C(C1=CC=CC1)C1=C(P(C2CCCCC2)C2CCCCC2)C=CC1)C(C)(C)C
InChIInChI=1S/C31H50P2/c1-30(2,3)33(31(4,5)6)29(24-16-13-14-17-24)27-22-15-23-28(27)32(25-18-9-7-10-19-25)26-20-11-8-12-21-26/h13-16,23,25-26,29H,7-12,17-22H2,1-6H3
InChIKeyCLEHBHUNTOBZMG-UHFFFAOYSA-N
XLogP10.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.69
LogP ≤ 510.68
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 ditert-butyl-[cyclopenta-1,3-dien-1-yl-(2-dicyclohexylphosphanylcyclopenta-1,3-dien-1-yl)methyl]phosphane?
The IUPAC name of ditert-butyl-[cyclopenta-1,3-dien-1-yl-(2-dicyclohexylphosphanylcyclopenta-1,3-dien-1-yl)methyl]phosphane (CID 71290444) is ditert-butyl-[cyclopenta-1,3-dien-1-yl-(2-dicyclohexylphosphanylcyclopenta-1,3-dien-1-yl)methyl]phosphane.
What is the SMILES notation for ditert-butyl-[cyclopenta-1,3-dien-1-yl-(2-dicyclohexylphosphanylcyclopenta-1,3-dien-1-yl)methyl]phosphane?
The canonical SMILES for ditert-butyl-[cyclopenta-1,3-dien-1-yl-(2-dicyclohexylphosphanylcyclopenta-1,3-dien-1-yl)methyl]phosphane is CC(C)(C)P(C(C1=CC=CC1)C1=C(P(C2CCCCC2)C2CCCCC2)C=CC1)C(C)(C)C.
What is the InChIKey of ditert-butyl-[cyclopenta-1,3-dien-1-yl-(2-dicyclohexylphosphanylcyclopenta-1,3-dien-1-yl)methyl]phosphane?
The InChIKey is CLEHBHUNTOBZMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H50P2/c1-30(2,3)33(31(4,5)6)29(24-16-13-14-17-24)27-22-15-23-28(27)32(25-18-9-7-10-19-25)26-20-11-8-12-21-26/h13-16,23,25-26,29H,7-12,17-22H2,1-6H3.
What are the key properties of ditert-butyl-[cyclopenta-1,3-dien-1-yl-(2-dicyclohexylphosphanylcyclopenta-1,3-dien-1-yl)methyl]phosphane?
ditert-butyl-[cyclopenta-1,3-dien-1-yl-(2-dicyclohexylphosphanylcyclopenta-1,3-dien-1-yl)methyl]phosphane has a molecular weight of 484.69 g/mol, XLogP of 10.68, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl-[cyclopenta-1,3-dien-1-yl-(2-dicyclohexylphosphanylcyclopenta-1,3-dien-1-yl)methyl]phosphane is sourced from PubChem (CID 71290444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).