[2-[[2-bis(3,5-dimethylphenyl)phosphanylcyclopenta-2,4-dien-1-yl]-pyrrolidin-1-ylmethyl]phenyl]-bis(3,5-dimethylphenyl)phosphane

C48H53NP2 — CID 101163702

About [2-[[2-bis(3,5-dimethylphenyl)phosphanylcyclopenta-2,4-dien-1-yl]-pyrrolidin-1-ylmethyl]phenyl]-bis(3,5-dimethylphenyl)phosphane

[2-[[2-bis(3,5-dimethylphenyl)phosphanylcyclopenta-2,4-dien-1-yl]-pyrrolidin-1-ylmethyl]phenyl]-bis(3,5-dimethylphenyl)phosphane (PubChem CID 101163702) has the molecular formula C48H53NP2 and a molecular weight of 705.91 g/mol. Its IUPAC name is [2-[[2-bis(3,5-dimethylphenyl)phosphanylcyclopenta-2,4-dien-1-yl]-pyrrolidin-1-ylmethyl]phenyl]-bis(3,5-dimethylphenyl)phosphane.

Molecular Properties

• Compound Name: [2-[[2-bis(3,5-dimethylphenyl)phosphanylcyclopenta-2,4-dien-1-yl]-pyrrolidin-1-ylmethyl]phenyl]-bis(3,5-dimethylphenyl)phosphane
• PubChem CID: 101163702
• Molecular Formula: C48H53NP2
• Molecular Weight: 705.91 g/mol
• Exact Mass: 705.37
• IUPAC Name: [2-[[2-bis(3,5-dimethylphenyl)phosphanylcyclopenta-2,4-dien-1-yl]-pyrrolidin-1-ylmethyl]phenyl]-bis(3,5-dimethylphenyl)phosphane
• SMILES: Cc1cc(C)cc(P(C2=CC=CC2C(c2ccccc2P(c2cc(C)cc(C)c2)c2cc(C)cc(C)c2)N2CCCC2)c2cc(C)cc(C)c2)c1
• InChI: InChI=1S/C48H53NP2/c1-32-20-33(2)25-40(24-32)50(41-26-34(3)21-35(4)27-41)46-16-10-9-14-44(46)48(49-18-11-12-19-49)45-15-13-17-47(45)51(42-28-36(5)22-37(6)29-42)43-30-38(7)23-39(8)31-43/h9-10,13-17,20-31,45,48H,11-12,18-19H2,1-8H3
• InChIKey: UWWYZQCJJGGYJK-UHFFFAOYSA-N
• XLogP: 10.25
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.91
LogP ≤ 5	10.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[2-bis(3,5-dimethylphenyl)phosphanylcyclopenta-2,4-dien-1-yl]-pyrrolidin-1-ylmethyl]phenyl]-bis(3,5-dimethylphenyl)phosphane?

The IUPAC name of [2-[[2-bis(3,5-dimethylphenyl)phosphanylcyclopenta-2,4-dien-1-yl]-pyrrolidin-1-ylmethyl]phenyl]-bis(3,5-dimethylphenyl)phosphane (CID 101163702) is [2-[[2-bis(3,5-dimethylphenyl)phosphanylcyclopenta-2,4-dien-1-yl]-pyrrolidin-1-ylmethyl]phenyl]-bis(3,5-dimethylphenyl)phosphane.

What is the SMILES notation for [2-[[2-bis(3,5-dimethylphenyl)phosphanylcyclopenta-2,4-dien-1-yl]-pyrrolidin-1-ylmethyl]phenyl]-bis(3,5-dimethylphenyl)phosphane?

The canonical SMILES for [2-[[2-bis(3,5-dimethylphenyl)phosphanylcyclopenta-2,4-dien-1-yl]-pyrrolidin-1-ylmethyl]phenyl]-bis(3,5-dimethylphenyl)phosphane is Cc1cc(C)cc(P(C2=CC=CC2C(c2ccccc2P(c2cc(C)cc(C)c2)c2cc(C)cc(C)c2)N2CCCC2)c2cc(C)cc(C)c2)c1.

What is the InChIKey of [2-[[2-bis(3,5-dimethylphenyl)phosphanylcyclopenta-2,4-dien-1-yl]-pyrrolidin-1-ylmethyl]phenyl]-bis(3,5-dimethylphenyl)phosphane?

The InChIKey is UWWYZQCJJGGYJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H53NP2/c1-32-20-33(2)25-40(24-32)50(41-26-34(3)21-35(4)27-41)46-16-10-9-14-44(46)48(49-18-11-12-19-49)45-15-13-17-47(45)51(42-28-36(5)22-37(6)29-42)43-30-38(7)23-39(8)31-43/h9-10,13-17,20-31,45,48H,11-12,18-19H2,1-8H3.

What are the key properties of [2-[[2-bis(3,5-dimethylphenyl)phosphanylcyclopenta-2,4-dien-1-yl]-pyrrolidin-1-ylmethyl]phenyl]-bis(3,5-dimethylphenyl)phosphane?

[2-[[2-bis(3,5-dimethylphenyl)phosphanylcyclopenta-2,4-dien-1-yl]-pyrrolidin-1-ylmethyl]phenyl]-bis(3,5-dimethylphenyl)phosphane has a molecular weight of 705.91 g/mol, XLogP of 10.25, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[2-bis(3,5-dimethylphenyl)phosphanylcyclopenta-2,4-dien-1-yl]-pyrrolidin-1-ylmethyl]phenyl]-bis(3,5-dimethylphenyl)phosphane is sourced from PubChem (CID 101163702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).