[(1aR)-1a-(2-diphenylphosphanyl-6-ethylphenyl)-6H-cyclopropa[a]inden-2-yl]-diphenylphosphane

C42H34P2 — CID 89394845

IUPAC[(1aR)-1a-(2-diphenylphosphanyl-6-ethylphenyl)-6H-cyclopropa[a]inden-2-yl]-diphenylphosphane
SMILESCCc1cccc(P(c2ccccc2)c2ccccc2)c1[C@@]12C=C1Cc1cccc(P(c3ccccc3)c3ccccc3)c12
InChIInChI=1S/C42H34P2/c1-2-31-17-15-27-38(43(34-19-7-3-8-20-34)35-21-9-4-10-22-35)40(31)42-30-33(42)29-32-18-16-28-39(41(32)42)44(36-23-11-5-12-24-36)37-25-13-6-14-26-37/h3-28,30H,2,29H2,1H3/t42-/m1/s1
InChIKeyVDBWSEYRNMKQRW-HUESYALOSA-N
MW600.68 g/mol
LogP7.55
Rot. Bonds8

About [(1aR)-1a-(2-diphenylphosphanyl-6-ethylphenyl)-6H-cyclopropa[a]inden-2-yl]-diphenylphosphane

[(1aR)-1a-(2-diphenylphosphanyl-6-ethylphenyl)-6H-cyclopropa[a]inden-2-yl]-diphenylphosphane (PubChem CID 89394845) has the molecular formula C42H34P2 and a molecular weight of 600.68 g/mol. Its IUPAC name is [(1aR)-1a-(2-diphenylphosphanyl-6-ethylphenyl)-6H-cyclopropa[a]inden-2-yl]-diphenylphosphane.

Molecular Properties

Compound Name[(1aR)-1a-(2-diphenylphosphanyl-6-ethylphenyl)-6H-cyclopropa[a]inden-2-yl]-diphenylphosphane
PubChem CID89394845
Molecular FormulaC42H34P2
Molecular Weight600.68 g/mol
Exact Mass600.21
IUPAC Name[(1aR)-1a-(2-diphenylphosphanyl-6-ethylphenyl)-6H-cyclopropa[a]inden-2-yl]-diphenylphosphane
SMILESCCc1cccc(P(c2ccccc2)c2ccccc2)c1[C@@]12C=C1Cc1cccc(P(c3ccccc3)c3ccccc3)c12
InChIInChI=1S/C42H34P2/c1-2-31-17-15-27-38(43(34-19-7-3-8-20-34)35-21-9-4-10-22-35)40(31)42-30-33(42)29-32-18-16-28-39(41(32)42)44(36-23-11-5-12-24-36)37-25-13-6-14-26-37/h3-28,30H,2,29H2,1H3/t42-/m1/s1
InChIKeyVDBWSEYRNMKQRW-HUESYALOSA-N
XLogP7.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.68
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1aR)-1a-(2-diphenylphosphanyl-6-ethylphenyl)-6H-cyclopropa[a]inden-2-yl]-diphenylphosphane?
The IUPAC name of [(1aR)-1a-(2-diphenylphosphanyl-6-ethylphenyl)-6H-cyclopropa[a]inden-2-yl]-diphenylphosphane (CID 89394845) is [(1aR)-1a-(2-diphenylphosphanyl-6-ethylphenyl)-6H-cyclopropa[a]inden-2-yl]-diphenylphosphane.
What is the SMILES notation for [(1aR)-1a-(2-diphenylphosphanyl-6-ethylphenyl)-6H-cyclopropa[a]inden-2-yl]-diphenylphosphane?
The canonical SMILES for [(1aR)-1a-(2-diphenylphosphanyl-6-ethylphenyl)-6H-cyclopropa[a]inden-2-yl]-diphenylphosphane is CCc1cccc(P(c2ccccc2)c2ccccc2)c1[C@@]12C=C1Cc1cccc(P(c3ccccc3)c3ccccc3)c12.
What is the InChIKey of [(1aR)-1a-(2-diphenylphosphanyl-6-ethylphenyl)-6H-cyclopropa[a]inden-2-yl]-diphenylphosphane?
The InChIKey is VDBWSEYRNMKQRW-HUESYALOSA-N. The full InChI is InChI=1S/C42H34P2/c1-2-31-17-15-27-38(43(34-19-7-3-8-20-34)35-21-9-4-10-22-35)40(31)42-30-33(42)29-32-18-16-28-39(41(32)42)44(36-23-11-5-12-24-36)37-25-13-6-14-26-37/h3-28,30H,2,29H2,1H3/t42-/m1/s1.
What are the key properties of [(1aR)-1a-(2-diphenylphosphanyl-6-ethylphenyl)-6H-cyclopropa[a]inden-2-yl]-diphenylphosphane?
[(1aR)-1a-(2-diphenylphosphanyl-6-ethylphenyl)-6H-cyclopropa[a]inden-2-yl]-diphenylphosphane has a molecular weight of 600.68 g/mol, XLogP of 7.55, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(1aR)-1a-(2-diphenylphosphanyl-6-ethylphenyl)-6H-cyclopropa[a]inden-2-yl]-diphenylphosphane is sourced from PubChem (CID 89394845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).