[2-[(1R)-1-bis(3,5-dimethylphenyl)phosphanylethyl]cyclopenta-1,4-dien-1-yl]-bis(2-propan-2-yloxyphenyl)phosphane

C41H48O2P2 — CID 70795829

IUPAC[2-[(1R)-1-bis(3,5-dimethylphenyl)phosphanylethyl]cyclopenta-1,4-dien-1-yl]-bis(2-propan-2-yloxyphenyl)phosphane
SMILESCc1cc(C)cc(P(c2cc(C)cc(C)c2)[C@H](C)C2=C(P(c3ccccc3OC(C)C)c3ccccc3OC(C)C)C=CC2)c1
InChIInChI=1S/C41H48O2P2/c1-27(2)42-37-16-10-12-18-40(37)45(41-19-13-11-17-38(41)43-28(3)4)39-20-14-15-36(39)33(9)44(34-23-29(5)21-30(6)24-34)35-25-31(7)22-32(8)26-35/h10-14,16-28,33H,15H2,1-9H3/t33-/m1/s1
InChIKeyVLFYNTSNFSSWPM-MGBGTMOVSA-N
MW634.78 g/mol
LogP9.66
Rot. Bonds11

About [2-[(1R)-1-bis(3,5-dimethylphenyl)phosphanylethyl]cyclopenta-1,4-dien-1-yl]-bis(2-propan-2-yloxyphenyl)phosphane

[2-[(1R)-1-bis(3,5-dimethylphenyl)phosphanylethyl]cyclopenta-1,4-dien-1-yl]-bis(2-propan-2-yloxyphenyl)phosphane (PubChem CID 70795829) has the molecular formula C41H48O2P2 and a molecular weight of 634.78 g/mol. Its IUPAC name is [2-[(1R)-1-bis(3,5-dimethylphenyl)phosphanylethyl]cyclopenta-1,4-dien-1-yl]-bis(2-propan-2-yloxyphenyl)phosphane.

Molecular Properties

Compound Name[2-[(1R)-1-bis(3,5-dimethylphenyl)phosphanylethyl]cyclopenta-1,4-dien-1-yl]-bis(2-propan-2-yloxyphenyl)phosphane
PubChem CID70795829
Molecular FormulaC41H48O2P2
Molecular Weight634.78 g/mol
Exact Mass634.31
IUPAC Name[2-[(1R)-1-bis(3,5-dimethylphenyl)phosphanylethyl]cyclopenta-1,4-dien-1-yl]-bis(2-propan-2-yloxyphenyl)phosphane
SMILESCc1cc(C)cc(P(c2cc(C)cc(C)c2)[C@H](C)C2=C(P(c3ccccc3OC(C)C)c3ccccc3OC(C)C)C=CC2)c1
InChIInChI=1S/C41H48O2P2/c1-27(2)42-37-16-10-12-18-40(37)45(41-19-13-11-17-38(41)43-28(3)4)39-20-14-15-36(39)33(9)44(34-23-29(5)21-30(6)24-34)35-25-31(7)22-32(8)26-35/h10-14,16-28,33H,15H2,1-9H3/t33-/m1/s1
InChIKeyVLFYNTSNFSSWPM-MGBGTMOVSA-N
XLogP9.66
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.78
LogP ≤ 59.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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]-bis(2-propan-2-yloxyphenyl)phosphane?
The IUPAC name of [2-[(1R)-1-bis(3,5-dimethylphenyl)phosphanylethyl]cyclopenta-1,4-dien-1-yl]-bis(2-propan-2-yloxyphenyl)phosphane (CID 70795829) is [2-[(1R)-1-bis(3,5-dimethylphenyl)phosphanylethyl]cyclopenta-1,4-dien-1-yl]-bis(2-propan-2-yloxyphenyl)phosphane.
What is the SMILES notation for [2-[(1R)-1-bis(3,5-dimethylphenyl)phosphanylethyl]cyclopenta-1,4-dien-1-yl]-bis(2-propan-2-yloxyphenyl)phosphane?
The canonical SMILES for [2-[(1R)-1-bis(3,5-dimethylphenyl)phosphanylethyl]cyclopenta-1,4-dien-1-yl]-bis(2-propan-2-yloxyphenyl)phosphane is Cc1cc(C)cc(P(c2cc(C)cc(C)c2)[C@H](C)C2=C(P(c3ccccc3OC(C)C)c3ccccc3OC(C)C)C=CC2)c1.
What is the InChIKey of [2-[(1R)-1-bis(3,5-dimethylphenyl)phosphanylethyl]cyclopenta-1,4-dien-1-yl]-bis(2-propan-2-yloxyphenyl)phosphane?
The InChIKey is VLFYNTSNFSSWPM-MGBGTMOVSA-N. The full InChI is InChI=1S/C41H48O2P2/c1-27(2)42-37-16-10-12-18-40(37)45(41-19-13-11-17-38(41)43-28(3)4)39-20-14-15-36(39)33(9)44(34-23-29(5)21-30(6)24-34)35-25-31(7)22-32(8)26-35/h10-14,16-28,33H,15H2,1-9H3/t33-/m1/s1.
What are the key properties of [2-[(1R)-1-bis(3,5-dimethylphenyl)phosphanylethyl]cyclopenta-1,4-dien-1-yl]-bis(2-propan-2-yloxyphenyl)phosphane?
[2-[(1R)-1-bis(3,5-dimethylphenyl)phosphanylethyl]cyclopenta-1,4-dien-1-yl]-bis(2-propan-2-yloxyphenyl)phosphane has a molecular weight of 634.78 g/mol, XLogP of 9.66, 11 rotatable bonds, 0 hydrogen bond donors, and 2 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]-bis(2-propan-2-yloxyphenyl)phosphane is sourced from PubChem (CID 70795829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).