[2-[(1R)-1-bis(3,5-dimethylphenyl)phosphanylethyl]cyclopenta-1,4-dien-1-yl]-ditert-butylphosphane

C31H44P2 — CID 70795737

IUPAC[2-[(1R)-1-bis(3,5-dimethylphenyl)phosphanylethyl]cyclopenta-1,4-dien-1-yl]-ditert-butylphosphane
SMILESCc1cc(C)cc(P(c2cc(C)cc(C)c2)[C@H](C)C2=C(P(C(C)(C)C)C(C)(C)C)C=CC2)c1
InChIInChI=1S/C31H44P2/c1-21-15-22(2)18-26(17-21)32(27-19-23(3)16-24(4)20-27)25(5)28-13-12-14-29(28)33(30(6,7)8)31(9,10)11/h12,14-20,25H,13H2,1-11H3/t25-/m1/s1
InChIKeySHKZTOULLHNCOG-RUZDIDTESA-N
MW478.64 g/mol
LogP9.03
Rot. Bonds5

About [2-[(1R)-1-bis(3,5-dimethylphenyl)phosphanylethyl]cyclopenta-1,4-dien-1-yl]-ditert-butylphosphane

[2-[(1R)-1-bis(3,5-dimethylphenyl)phosphanylethyl]cyclopenta-1,4-dien-1-yl]-ditert-butylphosphane (PubChem CID 70795737) has the molecular formula C31H44P2 and a molecular weight of 478.64 g/mol. Its IUPAC name is [2-[(1R)-1-bis(3,5-dimethylphenyl)phosphanylethyl]cyclopenta-1,4-dien-1-yl]-ditert-butylphosphane.

Molecular Properties

Compound Name[2-[(1R)-1-bis(3,5-dimethylphenyl)phosphanylethyl]cyclopenta-1,4-dien-1-yl]-ditert-butylphosphane
PubChem CID70795737
Molecular FormulaC31H44P2
Molecular Weight478.64 g/mol
Exact Mass478.29
IUPAC Name[2-[(1R)-1-bis(3,5-dimethylphenyl)phosphanylethyl]cyclopenta-1,4-dien-1-yl]-ditert-butylphosphane
SMILESCc1cc(C)cc(P(c2cc(C)cc(C)c2)[C@H](C)C2=C(P(C(C)(C)C)C(C)(C)C)C=CC2)c1
InChIInChI=1S/C31H44P2/c1-21-15-22(2)18-26(17-21)32(27-19-23(3)16-24(4)20-27)25(5)28-13-12-14-29(28)33(30(6,7)8)31(9,10)11/h12,14-20,25H,13H2,1-11H3/t25-/m1/s1
InChIKeySHKZTOULLHNCOG-RUZDIDTESA-N
XLogP9.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.64
LogP ≤ 59.03
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 [2-[(1R)-1-bis(3,5-dimethylphenyl)phosphanylethyl]cyclopenta-1,4-dien-1-yl]-ditert-butylphosphane?
The IUPAC name of [2-[(1R)-1-bis(3,5-dimethylphenyl)phosphanylethyl]cyclopenta-1,4-dien-1-yl]-ditert-butylphosphane (CID 70795737) is [2-[(1R)-1-bis(3,5-dimethylphenyl)phosphanylethyl]cyclopenta-1,4-dien-1-yl]-ditert-butylphosphane.
What is the SMILES notation for [2-[(1R)-1-bis(3,5-dimethylphenyl)phosphanylethyl]cyclopenta-1,4-dien-1-yl]-ditert-butylphosphane?
The canonical SMILES for [2-[(1R)-1-bis(3,5-dimethylphenyl)phosphanylethyl]cyclopenta-1,4-dien-1-yl]-ditert-butylphosphane is Cc1cc(C)cc(P(c2cc(C)cc(C)c2)[C@H](C)C2=C(P(C(C)(C)C)C(C)(C)C)C=CC2)c1.
What is the InChIKey of [2-[(1R)-1-bis(3,5-dimethylphenyl)phosphanylethyl]cyclopenta-1,4-dien-1-yl]-ditert-butylphosphane?
The InChIKey is SHKZTOULLHNCOG-RUZDIDTESA-N. The full InChI is InChI=1S/C31H44P2/c1-21-15-22(2)18-26(17-21)32(27-19-23(3)16-24(4)20-27)25(5)28-13-12-14-29(28)33(30(6,7)8)31(9,10)11/h12,14-20,25H,13H2,1-11H3/t25-/m1/s1.
What are the key properties of [2-[(1R)-1-bis(3,5-dimethylphenyl)phosphanylethyl]cyclopenta-1,4-dien-1-yl]-ditert-butylphosphane?
[2-[(1R)-1-bis(3,5-dimethylphenyl)phosphanylethyl]cyclopenta-1,4-dien-1-yl]-ditert-butylphosphane has a molecular weight of 478.64 g/mol, XLogP of 9.03, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1R)-1-bis(3,5-dimethylphenyl)phosphanylethyl]cyclopenta-1,4-dien-1-yl]-ditert-butylphosphane is sourced from PubChem (CID 70795737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).