[1-[4,5-diphenyl-2-[phosphanyl-bis(1H-pyrrol-3-yl)methyl]cyclopenta-1,3-dien-1-yl]-2-adamantyl]methylphosphane

C37H40N2P2 — CID 158941198

About [1-[4,5-diphenyl-2-[phosphanyl-bis(1H-pyrrol-3-yl)methyl]cyclopenta-1,3-dien-1-yl]-2-adamantyl]methylphosphane

[1-[4,5-diphenyl-2-[phosphanyl-bis(1H-pyrrol-3-yl)methyl]cyclopenta-1,3-dien-1-yl]-2-adamantyl]methylphosphane (PubChem CID 158941198) has the molecular formula C37H40N2P2 and a molecular weight of 574.69 g/mol. Its IUPAC name is [1-[4,5-diphenyl-2-[phosphanyl-bis(1H-pyrrol-3-yl)methyl]cyclopenta-1,3-dien-1-yl]-2-adamantyl]methylphosphane.

Molecular Properties

• Compound Name: [1-[4,5-diphenyl-2-[phosphanyl-bis(1H-pyrrol-3-yl)methyl]cyclopenta-1,3-dien-1-yl]-2-adamantyl]methylphosphane
• PubChem CID: 158941198
• Molecular Formula: C37H40N2P2
• Molecular Weight: 574.69 g/mol
• Exact Mass: 574.27
• IUPAC Name: [1-[4,5-diphenyl-2-[phosphanyl-bis(1H-pyrrol-3-yl)methyl]cyclopenta-1,3-dien-1-yl]-2-adamantyl]methylphosphane
• SMILES: PCC1C2CC3CC(C2)CC1(C1=C(C(P)(c2cc[nH]c2)c2cc[nH]c2)C=C(c2ccccc2)C1c1ccccc1)C3
• InChI: InChI=1S/C37H40N2P2/c40-23-33-28-16-24-15-25(17-28)20-36(33,19-24)35-32(37(41,29-11-13-38-21-29)30-12-14-39-22-30)18-31(26-7-3-1-4-8-26)34(35)27-9-5-2-6-10-27/h1-14,18,21-22,24-25,28,33-34,38-39H,15-17,19-20,23,40-41H2
• InChIKey: ULJUQEFIGLODRX-UHFFFAOYSA-N
• XLogP: 8.96
• TPSA: 31.58 Ų
• H-Bond Donors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.69
LogP ≤ 5	8.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[4,5-diphenyl-2-[phosphanyl-bis(1H-pyrrol-3-yl)methyl]cyclopenta-1,3-dien-1-yl]-2-adamantyl]methylphosphane?

The IUPAC name of [1-[4,5-diphenyl-2-[phosphanyl-bis(1H-pyrrol-3-yl)methyl]cyclopenta-1,3-dien-1-yl]-2-adamantyl]methylphosphane (CID 158941198) is [1-[4,5-diphenyl-2-[phosphanyl-bis(1H-pyrrol-3-yl)methyl]cyclopenta-1,3-dien-1-yl]-2-adamantyl]methylphosphane.

What is the SMILES notation for [1-[4,5-diphenyl-2-[phosphanyl-bis(1H-pyrrol-3-yl)methyl]cyclopenta-1,3-dien-1-yl]-2-adamantyl]methylphosphane?

The canonical SMILES for [1-[4,5-diphenyl-2-[phosphanyl-bis(1H-pyrrol-3-yl)methyl]cyclopenta-1,3-dien-1-yl]-2-adamantyl]methylphosphane is PCC1C2CC3CC(C2)CC1(C1=C(C(P)(c2cc[nH]c2)c2cc[nH]c2)C=C(c2ccccc2)C1c1ccccc1)C3.

What is the InChIKey of [1-[4,5-diphenyl-2-[phosphanyl-bis(1H-pyrrol-3-yl)methyl]cyclopenta-1,3-dien-1-yl]-2-adamantyl]methylphosphane?

The InChIKey is ULJUQEFIGLODRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N2P2/c40-23-33-28-16-24-15-25(17-28)20-36(33,19-24)35-32(37(41,29-11-13-38-21-29)30-12-14-39-22-30)18-31(26-7-3-1-4-8-26)34(35)27-9-5-2-6-10-27/h1-14,18,21-22,24-25,28,33-34,38-39H,15-17,19-20,23,40-41H2.

What are the key properties of [1-[4,5-diphenyl-2-[phosphanyl-bis(1H-pyrrol-3-yl)methyl]cyclopenta-1,3-dien-1-yl]-2-adamantyl]methylphosphane?

[1-[4,5-diphenyl-2-[phosphanyl-bis(1H-pyrrol-3-yl)methyl]cyclopenta-1,3-dien-1-yl]-2-adamantyl]methylphosphane has a molecular weight of 574.69 g/mol, XLogP of 8.96, 7 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4,5-diphenyl-2-[phosphanyl-bis(1H-pyrrol-3-yl)methyl]cyclopenta-1,3-dien-1-yl]-2-adamantyl]methylphosphane is sourced from PubChem (CID 158941198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).