2-[4-(25,25-dimethyl-17-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaenyl)phenyl]-1-phenylbenzimidazole

C46H32N2 — CID 121431147

About 2-[4-(25,25-dimethyl-17-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaenyl)phenyl]-1-phenylbenzimidazole

2-[4-(25,25-dimethyl-17-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaenyl)phenyl]-1-phenylbenzimidazole (PubChem CID 121431147) has the molecular formula C46H32N2 and a molecular weight of 612.78 g/mol. Its IUPAC name is 2-[4-(25,25-dimethyl-17-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaenyl)phenyl]-1-phenylbenzimidazole.

Molecular Properties

• Compound Name: 2-[4-(25,25-dimethyl-17-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaenyl)phenyl]-1-phenylbenzimidazole
• PubChem CID: 121431147
• Molecular Formula: C46H32N2
• Molecular Weight: 612.78 g/mol
• Exact Mass: 612.26
• IUPAC Name: 2-[4-(25,25-dimethyl-17-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaenyl)phenyl]-1-phenylbenzimidazole
• SMILES: CC1(C)c2c(cc(-c3ccc(-c4nc5ccccc5n4-c4ccccc4)cc3)c3ccccc23)-c2c1c1ccccc1c1ccccc21
• InChI: InChI=1S/C46H32N2/c1-46(2)43-36-20-10-8-18-34(36)38(28-39(43)42-35-19-9-6-16-32(35)33-17-7-11-21-37(33)44(42)46)29-24-26-30(27-25-29)45-47-40-22-12-13-23-41(40)48(45)31-14-4-3-5-15-31/h3-28H,1-2H3
• InChIKey: SFHIEFNAOUHOJD-UHFFFAOYSA-N
• XLogP: 12.13
• TPSA: 17.82 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.78
LogP ≤ 5	12.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(25,25-dimethyl-17-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaenyl)phenyl]-1-phenylbenzimidazole?

The IUPAC name of 2-[4-(25,25-dimethyl-17-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaenyl)phenyl]-1-phenylbenzimidazole (CID 121431147) is 2-[4-(25,25-dimethyl-17-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaenyl)phenyl]-1-phenylbenzimidazole.

What is the SMILES notation for 2-[4-(25,25-dimethyl-17-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaenyl)phenyl]-1-phenylbenzimidazole?

The canonical SMILES for 2-[4-(25,25-dimethyl-17-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaenyl)phenyl]-1-phenylbenzimidazole is CC1(C)c2c(cc(-c3ccc(-c4nc5ccccc5n4-c4ccccc4)cc3)c3ccccc23)-c2c1c1ccccc1c1ccccc21.

What is the InChIKey of 2-[4-(25,25-dimethyl-17-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaenyl)phenyl]-1-phenylbenzimidazole?

The InChIKey is SFHIEFNAOUHOJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H32N2/c1-46(2)43-36-20-10-8-18-34(36)38(28-39(43)42-35-19-9-6-16-32(35)33-17-7-11-21-37(33)44(42)46)29-24-26-30(27-25-29)45-47-40-22-12-13-23-41(40)48(45)31-14-4-3-5-15-31/h3-28H,1-2H3.

What are the key properties of 2-[4-(25,25-dimethyl-17-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaenyl)phenyl]-1-phenylbenzimidazole?

2-[4-(25,25-dimethyl-17-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaenyl)phenyl]-1-phenylbenzimidazole has a molecular weight of 612.78 g/mol, XLogP of 12.13, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(25,25-dimethyl-17-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaenyl)phenyl]-1-phenylbenzimidazole is sourced from PubChem (CID 121431147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).