5-[4-[10-(3,4-dihydronaphthalen-1-yl)-6-(1,2-diphenylbenzimidazol-5-yl)-9-naphthalen-1-ylanthracen-2-yl]phenyl]-1,2-diphenylbenzimidazole

C78H52N4 — CID 163502985

About 5-[4-[10-(3,4-dihydronaphthalen-1-yl)-6-(1,2-diphenylbenzimidazol-5-yl)-9-naphthalen-1-ylanthracen-2-yl]phenyl]-1,2-diphenylbenzimidazole

5-[4-[10-(3,4-dihydronaphthalen-1-yl)-6-(1,2-diphenylbenzimidazol-5-yl)-9-naphthalen-1-ylanthracen-2-yl]phenyl]-1,2-diphenylbenzimidazole (PubChem CID 163502985) has the molecular formula C78H52N4 and a molecular weight of 1045.30 g/mol. Its IUPAC name is 5-[4-[10-(3,4-dihydronaphthalen-1-yl)-6-(1,2-diphenylbenzimidazol-5-yl)-9-naphthalen-1-ylanthracen-2-yl]phenyl]-1,2-diphenylbenzimidazole.

Molecular Properties

• Compound Name: 5-[4-[10-(3,4-dihydronaphthalen-1-yl)-6-(1,2-diphenylbenzimidazol-5-yl)-9-naphthalen-1-ylanthracen-2-yl]phenyl]-1,2-diphenylbenzimidazole
• PubChem CID: 163502985
• Molecular Formula: C78H52N4
• Molecular Weight: 1045.30 g/mol
• Exact Mass: 1044.42
• IUPAC Name: 5-[4-[10-(3,4-dihydronaphthalen-1-yl)-6-(1,2-diphenylbenzimidazol-5-yl)-9-naphthalen-1-ylanthracen-2-yl]phenyl]-1,2-diphenylbenzimidazole
• SMILES: C1=C(c2c3cc(-c4ccc5c(c4)nc(-c4ccccc4)n5-c4ccccc4)ccc3c(-c3cccc4ccccc34)c3cc(-c4ccc(-c5ccc6c(c5)nc(-c5ccccc5)n6-c5ccccc5)cc4)ccc23)c2ccccc2CC1
• InChI: InChI=1S/C78H52N4/c1-5-21-55(22-6-1)77-79-71-49-59(41-45-73(71)81(77)61-27-9-3-10-28-61)52-37-35-51(36-38-52)57-39-43-67-69(47-57)75(65-33-17-25-53-19-13-15-31-63(53)65)68-44-40-58(48-70(68)76(67)66-34-18-26-54-20-14-16-32-64(54)66)60-42-46-74-72(50-60)80-78(56-23-7-2-8-24-56)82(74)62-29-11-4-12-30-62/h1-17,19-25,27-50H,18,26H2
• InChIKey: CWHIWGBQYGNZQB-UHFFFAOYSA-N
• XLogP: 20.20
• TPSA: 35.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1045.30
LogP ≤ 5	20.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[10-(3,4-dihydronaphthalen-1-yl)-6-(1,2-diphenylbenzimidazol-5-yl)-9-naphthalen-1-ylanthracen-2-yl]phenyl]-1,2-diphenylbenzimidazole?

The IUPAC name of 5-[4-[10-(3,4-dihydronaphthalen-1-yl)-6-(1,2-diphenylbenzimidazol-5-yl)-9-naphthalen-1-ylanthracen-2-yl]phenyl]-1,2-diphenylbenzimidazole (CID 163502985) is 5-[4-[10-(3,4-dihydronaphthalen-1-yl)-6-(1,2-diphenylbenzimidazol-5-yl)-9-naphthalen-1-ylanthracen-2-yl]phenyl]-1,2-diphenylbenzimidazole.

What is the SMILES notation for 5-[4-[10-(3,4-dihydronaphthalen-1-yl)-6-(1,2-diphenylbenzimidazol-5-yl)-9-naphthalen-1-ylanthracen-2-yl]phenyl]-1,2-diphenylbenzimidazole?

The canonical SMILES for 5-[4-[10-(3,4-dihydronaphthalen-1-yl)-6-(1,2-diphenylbenzimidazol-5-yl)-9-naphthalen-1-ylanthracen-2-yl]phenyl]-1,2-diphenylbenzimidazole is C1=C(c2c3cc(-c4ccc5c(c4)nc(-c4ccccc4)n5-c4ccccc4)ccc3c(-c3cccc4ccccc34)c3cc(-c4ccc(-c5ccc6c(c5)nc(-c5ccccc5)n6-c5ccccc5)cc4)ccc23)c2ccccc2CC1.

What is the InChIKey of 5-[4-[10-(3,4-dihydronaphthalen-1-yl)-6-(1,2-diphenylbenzimidazol-5-yl)-9-naphthalen-1-ylanthracen-2-yl]phenyl]-1,2-diphenylbenzimidazole?

The InChIKey is CWHIWGBQYGNZQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H52N4/c1-5-21-55(22-6-1)77-79-71-49-59(41-45-73(71)81(77)61-27-9-3-10-28-61)52-37-35-51(36-38-52)57-39-43-67-69(47-57)75(65-33-17-25-53-19-13-15-31-63(53)65)68-44-40-58(48-70(68)76(67)66-34-18-26-54-20-14-16-32-64(54)66)60-42-46-74-72(50-60)80-78(56-23-7-2-8-24-56)82(74)62-29-11-4-12-30-62/h1-17,19-25,27-50H,18,26H2.

What are the key properties of 5-[4-[10-(3,4-dihydronaphthalen-1-yl)-6-(1,2-diphenylbenzimidazol-5-yl)-9-naphthalen-1-ylanthracen-2-yl]phenyl]-1,2-diphenylbenzimidazole?

5-[4-[10-(3,4-dihydronaphthalen-1-yl)-6-(1,2-diphenylbenzimidazol-5-yl)-9-naphthalen-1-ylanthracen-2-yl]phenyl]-1,2-diphenylbenzimidazole has a molecular weight of 1045.30 g/mol, XLogP of 20.20, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[10-(3,4-dihydronaphthalen-1-yl)-6-(1,2-diphenylbenzimidazol-5-yl)-9-naphthalen-1-ylanthracen-2-yl]phenyl]-1,2-diphenylbenzimidazole is sourced from PubChem (CID 163502985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).