N-[[2-bis(3,5-dimethylphenyl)phosphanylcyclopenta-2,4-dien-1-yl]-[2-bis(3,5-dimethylphenyl)phosphanylphenyl]methyl]-N-propylpropan-1-amine

C50H59NP2 — CID 101163707

About N-[[2-bis(3,5-dimethylphenyl)phosphanylcyclopenta-2,4-dien-1-yl]-[2-bis(3,5-dimethylphenyl)phosphanylphenyl]methyl]-N-propylpropan-1-amine

N-[[2-bis(3,5-dimethylphenyl)phosphanylcyclopenta-2,4-dien-1-yl]-[2-bis(3,5-dimethylphenyl)phosphanylphenyl]methyl]-N-propylpropan-1-amine (PubChem CID 101163707) has the molecular formula C50H59NP2 and a molecular weight of 735.98 g/mol. Its IUPAC name is N-[[2-bis(3,5-dimethylphenyl)phosphanylcyclopenta-2,4-dien-1-yl]-[2-bis(3,5-dimethylphenyl)phosphanylphenyl]methyl]-N-propylpropan-1-amine.

Molecular Properties

• Compound Name: N-[[2-bis(3,5-dimethylphenyl)phosphanylcyclopenta-2,4-dien-1-yl]-[2-bis(3,5-dimethylphenyl)phosphanylphenyl]methyl]-N-propylpropan-1-amine
• PubChem CID: 101163707
• Molecular Formula: C50H59NP2
• Molecular Weight: 735.98 g/mol
• Exact Mass: 735.41
• IUPAC Name: N-[[2-bis(3,5-dimethylphenyl)phosphanylcyclopenta-2,4-dien-1-yl]-[2-bis(3,5-dimethylphenyl)phosphanylphenyl]methyl]-N-propylpropan-1-amine
• SMILES: CCCN(CCC)C(c1ccccc1P(c1cc(C)cc(C)c1)c1cc(C)cc(C)c1)C1C=CC=C1P(c1cc(C)cc(C)c1)c1cc(C)cc(C)c1
• InChI: InChI=1S/C50H59NP2/c1-11-20-51(21-12-2)50(47-17-15-19-49(47)53(44-30-38(7)24-39(8)31-44)45-32-40(9)25-41(10)33-45)46-16-13-14-18-48(46)52(42-26-34(3)22-35(4)27-42)43-28-36(5)23-37(6)29-43/h13-19,22-33,47,50H,11-12,20-21H2,1-10H3
• InChIKey: MDJBYUZRTXYUQS-UHFFFAOYSA-N
• XLogP: 11.28
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.98
LogP ≤ 5	11.28
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 N-[[2-bis(3,5-dimethylphenyl)phosphanylcyclopenta-2,4-dien-1-yl]-[2-bis(3,5-dimethylphenyl)phosphanylphenyl]methyl]-N-propylpropan-1-amine?

The IUPAC name of N-[[2-bis(3,5-dimethylphenyl)phosphanylcyclopenta-2,4-dien-1-yl]-[2-bis(3,5-dimethylphenyl)phosphanylphenyl]methyl]-N-propylpropan-1-amine (CID 101163707) is N-[[2-bis(3,5-dimethylphenyl)phosphanylcyclopenta-2,4-dien-1-yl]-[2-bis(3,5-dimethylphenyl)phosphanylphenyl]methyl]-N-propylpropan-1-amine.

What is the SMILES notation for N-[[2-bis(3,5-dimethylphenyl)phosphanylcyclopenta-2,4-dien-1-yl]-[2-bis(3,5-dimethylphenyl)phosphanylphenyl]methyl]-N-propylpropan-1-amine?

The canonical SMILES for N-[[2-bis(3,5-dimethylphenyl)phosphanylcyclopenta-2,4-dien-1-yl]-[2-bis(3,5-dimethylphenyl)phosphanylphenyl]methyl]-N-propylpropan-1-amine is CCCN(CCC)C(c1ccccc1P(c1cc(C)cc(C)c1)c1cc(C)cc(C)c1)C1C=CC=C1P(c1cc(C)cc(C)c1)c1cc(C)cc(C)c1.

What is the InChIKey of N-[[2-bis(3,5-dimethylphenyl)phosphanylcyclopenta-2,4-dien-1-yl]-[2-bis(3,5-dimethylphenyl)phosphanylphenyl]methyl]-N-propylpropan-1-amine?

The InChIKey is MDJBYUZRTXYUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H59NP2/c1-11-20-51(21-12-2)50(47-17-15-19-49(47)53(44-30-38(7)24-39(8)31-44)45-32-40(9)25-41(10)33-45)46-16-13-14-18-48(46)52(42-26-34(3)22-35(4)27-42)43-28-36(5)23-37(6)29-43/h13-19,22-33,47,50H,11-12,20-21H2,1-10H3.

What are the key properties of N-[[2-bis(3,5-dimethylphenyl)phosphanylcyclopenta-2,4-dien-1-yl]-[2-bis(3,5-dimethylphenyl)phosphanylphenyl]methyl]-N-propylpropan-1-amine?

N-[[2-bis(3,5-dimethylphenyl)phosphanylcyclopenta-2,4-dien-1-yl]-[2-bis(3,5-dimethylphenyl)phosphanylphenyl]methyl]-N-propylpropan-1-amine has a molecular weight of 735.98 g/mol, XLogP of 11.28, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-bis(3,5-dimethylphenyl)phosphanylcyclopenta-2,4-dien-1-yl]-[2-bis(3,5-dimethylphenyl)phosphanylphenyl]methyl]-N-propylpropan-1-amine is sourced from PubChem (CID 101163707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).