1-[[5-[2-(2-methylphosphanyl-3H-benzimidazol-5-yl)-6H-naphtho[1,2-c]isochromen-8-yl]-1H-imidazol-2-yl]phosphanyl]ethanone

C30H24N4O2P2 — CID 134422053

About 1-[[5-[2-(2-methylphosphanyl-3H-benzimidazol-5-yl)-6H-naphtho[1,2-c]isochromen-8-yl]-1H-imidazol-2-yl]phosphanyl]ethanone

1-[[5-[2-(2-methylphosphanyl-3H-benzimidazol-5-yl)-6H-naphtho[1,2-c]isochromen-8-yl]-1H-imidazol-2-yl]phosphanyl]ethanone (PubChem CID 134422053) has the molecular formula C30H24N4O2P2 and a molecular weight of 534.50 g/mol. Its IUPAC name is 1-[[5-[2-(2-methylphosphanyl-3H-benzimidazol-5-yl)-6H-naphtho[1,2-c]isochromen-8-yl]-1H-imidazol-2-yl]phosphanyl]ethanone.

Molecular Properties

• Compound Name: 1-[[5-[2-(2-methylphosphanyl-3H-benzimidazol-5-yl)-6H-naphtho[1,2-c]isochromen-8-yl]-1H-imidazol-2-yl]phosphanyl]ethanone
• PubChem CID: 134422053
• Molecular Formula: C30H24N4O2P2
• Molecular Weight: 534.50 g/mol
• Exact Mass: 534.14
• IUPAC Name: 1-[[5-[2-(2-methylphosphanyl-3H-benzimidazol-5-yl)-6H-naphtho[1,2-c]isochromen-8-yl]-1H-imidazol-2-yl]phosphanyl]ethanone
• SMILES: CPc1nc2ccc(-c3ccc4c5c(ccc4c3)-c3ccc(-c4cnc(PC(C)=O)[nH]4)cc3CO5)cc2[nH]1
• InChI: InChI=1S/C30H24N4O2P2/c1-16(35)38-29-31-14-27(34-29)20-5-7-22-21(12-20)15-36-28-23-8-3-17(11-19(23)4-9-24(22)28)18-6-10-25-26(13-18)33-30(32-25)37-2/h3-14,37-38H,15H2,1-2H3,(H,31,34)(H,32,33)
• InChIKey: ATQAHSFGVAKSBL-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 83.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.50
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[2-(2-methylphosphanyl-3H-benzimidazol-5-yl)-6H-naphtho[1,2-c]isochromen-8-yl]-1H-imidazol-2-yl]phosphanyl]ethanone?

The IUPAC name of 1-[[5-[2-(2-methylphosphanyl-3H-benzimidazol-5-yl)-6H-naphtho[1,2-c]isochromen-8-yl]-1H-imidazol-2-yl]phosphanyl]ethanone (CID 134422053) is 1-[[5-[2-(2-methylphosphanyl-3H-benzimidazol-5-yl)-6H-naphtho[1,2-c]isochromen-8-yl]-1H-imidazol-2-yl]phosphanyl]ethanone.

What is the SMILES notation for 1-[[5-[2-(2-methylphosphanyl-3H-benzimidazol-5-yl)-6H-naphtho[1,2-c]isochromen-8-yl]-1H-imidazol-2-yl]phosphanyl]ethanone?

The canonical SMILES for 1-[[5-[2-(2-methylphosphanyl-3H-benzimidazol-5-yl)-6H-naphtho[1,2-c]isochromen-8-yl]-1H-imidazol-2-yl]phosphanyl]ethanone is CPc1nc2ccc(-c3ccc4c5c(ccc4c3)-c3ccc(-c4cnc(PC(C)=O)[nH]4)cc3CO5)cc2[nH]1.

What is the InChIKey of 1-[[5-[2-(2-methylphosphanyl-3H-benzimidazol-5-yl)-6H-naphtho[1,2-c]isochromen-8-yl]-1H-imidazol-2-yl]phosphanyl]ethanone?

The InChIKey is ATQAHSFGVAKSBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N4O2P2/c1-16(35)38-29-31-14-27(34-29)20-5-7-22-21(12-20)15-36-28-23-8-3-17(11-19(23)4-9-24(22)28)18-6-10-25-26(13-18)33-30(32-25)37-2/h3-14,37-38H,15H2,1-2H3,(H,31,34)(H,32,33).

What are the key properties of 1-[[5-[2-(2-methylphosphanyl-3H-benzimidazol-5-yl)-6H-naphtho[1,2-c]isochromen-8-yl]-1H-imidazol-2-yl]phosphanyl]ethanone?

1-[[5-[2-(2-methylphosphanyl-3H-benzimidazol-5-yl)-6H-naphtho[1,2-c]isochromen-8-yl]-1H-imidazol-2-yl]phosphanyl]ethanone has a molecular weight of 534.50 g/mol, XLogP of 6.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-[2-(2-methylphosphanyl-3H-benzimidazol-5-yl)-6H-naphtho[1,2-c]isochromen-8-yl]-1H-imidazol-2-yl]phosphanyl]ethanone is sourced from PubChem (CID 134422053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).