ditert-butyl-[1-(2-diphenylphosphanylcyclopenta-1,3-dien-1-yl)ethyl]phosphane

C27H36P2 — CID 85432950

IUPACditert-butyl-[1-(2-diphenylphosphanylcyclopenta-1,3-dien-1-yl)ethyl]phosphane
SMILESCC(C1=C(P(c2ccccc2)c2ccccc2)C=CC1)P(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C27H36P2/c1-21(29(26(2,3)4)27(5,6)7)24-19-14-20-25(24)28(22-15-10-8-11-16-22)23-17-12-9-13-18-23/h8-18,20-21H,19H2,1-7H3
InChIKeySIZMJNVIUHVGLI-UHFFFAOYSA-N
MW422.53 g/mol
LogP7.80
Rot. Bonds5

About ditert-butyl-[1-(2-diphenylphosphanylcyclopenta-1,3-dien-1-yl)ethyl]phosphane

ditert-butyl-[1-(2-diphenylphosphanylcyclopenta-1,3-dien-1-yl)ethyl]phosphane (PubChem CID 85432950) has the molecular formula C27H36P2 and a molecular weight of 422.53 g/mol. Its IUPAC name is ditert-butyl-[1-(2-diphenylphosphanylcyclopenta-1,3-dien-1-yl)ethyl]phosphane.

Molecular Properties

Compound Nameditert-butyl-[1-(2-diphenylphosphanylcyclopenta-1,3-dien-1-yl)ethyl]phosphane
PubChem CID85432950
Molecular FormulaC27H36P2
Molecular Weight422.53 g/mol
Exact Mass422.23
IUPAC Nameditert-butyl-[1-(2-diphenylphosphanylcyclopenta-1,3-dien-1-yl)ethyl]phosphane
SMILESCC(C1=C(P(c2ccccc2)c2ccccc2)C=CC1)P(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C27H36P2/c1-21(29(26(2,3)4)27(5,6)7)24-19-14-20-25(24)28(22-15-10-8-11-16-22)23-17-12-9-13-18-23/h8-18,20-21H,19H2,1-7H3
InChIKeySIZMJNVIUHVGLI-UHFFFAOYSA-N
XLogP7.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.53
LogP ≤ 57.80
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

[(1R)-1-(2-diphenylphosphanylcyclopenta-1,3-dien-1-yl)ethyl]phosphonic acid
CID 118687805
(R)-(2-diphenylphosphanylcyclopenta-1,3-dien-1-yl)-phenylmethanamine
CID 101255313
[(1S)-1-[2-[(1S)-1-diphenylphosphanylethyl]cyclopenta-1,3-dien-1-yl]ethyl]-diphenylphosphane
CID 101070950
dicyclohexyl-[2-[(1R)-1-diphenylphosphanylethyl]cyclopenta-1,4-dien-1-yl]phosphane
CID 70795771
[2-[(1R)-1-bis(3,5-dimethylphenyl)phosphanylethyl]cyclopenta-1,4-dien-1-yl]-ditert-butylphosphane
CID 70795737
1-(2-diphenylphosphanylcyclopenta-1,3-dien-1-yl)-N,N-dimethylmethanamine
CID 12658202
1-[(1R)-1-(2-diphenylphosphanylcyclopenta-1,3-dien-1-yl)ethyl]-3-(4-methylphenyl)sulfonylthiourea
CID 118687923
2,2-dimethylpropane;triphenylphosphane
CID 143924519
[(1R)-1-[2-bis[3,5-bis(trifluoromethyl)phenyl]phosphanylcyclopenta-1,3-dien-1-yl]ethyl]-bis(3,5-dimethylphenyl)phosphane
CID 88976943
[2-[(1R)-1-bis(3,5-dimethylphenyl)phosphanylethyl]cyclopenta-1,4-dien-1-yl]-bis(2-propan-2-yloxyphenyl)phosphane
CID 70795829
[2-(2-methylsulfanylbutyl)cyclopenta-1,4-dien-1-yl]-diphenylphosphane
CID 102370895
[2-[(S)-(2-diphenylphosphanylphenyl)-methoxymethyl]cyclopenta-1,4-dien-1-yl]-naphthalen-1-yl-phenylphosphane
CID 101405218

Frequently Asked Questions

What is the IUPAC name of ditert-butyl-[1-(2-diphenylphosphanylcyclopenta-1,3-dien-1-yl)ethyl]phosphane?
The IUPAC name of ditert-butyl-[1-(2-diphenylphosphanylcyclopenta-1,3-dien-1-yl)ethyl]phosphane (CID 85432950) is ditert-butyl-[1-(2-diphenylphosphanylcyclopenta-1,3-dien-1-yl)ethyl]phosphane.
What is the SMILES notation for ditert-butyl-[1-(2-diphenylphosphanylcyclopenta-1,3-dien-1-yl)ethyl]phosphane?
The canonical SMILES for ditert-butyl-[1-(2-diphenylphosphanylcyclopenta-1,3-dien-1-yl)ethyl]phosphane is CC(C1=C(P(c2ccccc2)c2ccccc2)C=CC1)P(C(C)(C)C)C(C)(C)C.
What is the InChIKey of ditert-butyl-[1-(2-diphenylphosphanylcyclopenta-1,3-dien-1-yl)ethyl]phosphane?
The InChIKey is SIZMJNVIUHVGLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36P2/c1-21(29(26(2,3)4)27(5,6)7)24-19-14-20-25(24)28(22-15-10-8-11-16-22)23-17-12-9-13-18-23/h8-18,20-21H,19H2,1-7H3.
What are the key properties of ditert-butyl-[1-(2-diphenylphosphanylcyclopenta-1,3-dien-1-yl)ethyl]phosphane?
ditert-butyl-[1-(2-diphenylphosphanylcyclopenta-1,3-dien-1-yl)ethyl]phosphane has a molecular weight of 422.53 g/mol, XLogP of 7.80, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl-[1-(2-diphenylphosphanylcyclopenta-1,3-dien-1-yl)ethyl]phosphane is sourced from PubChem (CID 85432950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).