2-[4-[10-[(1S)-2-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl]-9-(2-phenylphenyl)-4a,10-dihydroanthracen-2-yl]phenyl]-3-phenyl-1,2-dihydrobenzimidazole

C57H46N2 — CID 167282120

About 2-[4-[10-[(1S)-2-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl]-9-(2-phenylphenyl)-4a,10-dihydroanthracen-2-yl]phenyl]-3-phenyl-1,2-dihydrobenzimidazole

2-[4-[10-[(1S)-2-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl]-9-(2-phenylphenyl)-4a,10-dihydroanthracen-2-yl]phenyl]-3-phenyl-1,2-dihydrobenzimidazole (PubChem CID 167282120) has the molecular formula C57H46N2 and a molecular weight of 759.01 g/mol. Its IUPAC name is 2-[4-[10-[(1S)-2-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl]-9-(2-phenylphenyl)-4a,10-dihydroanthracen-2-yl]phenyl]-3-phenyl-1,2-dihydrobenzimidazole.

Molecular Properties

• Compound Name: 2-[4-[10-[(1S)-2-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl]-9-(2-phenylphenyl)-4a,10-dihydroanthracen-2-yl]phenyl]-3-phenyl-1,2-dihydrobenzimidazole
• PubChem CID: 167282120
• Molecular Formula: C57H46N2
• Molecular Weight: 759.01 g/mol
• Exact Mass: 758.37
• IUPAC Name: 2-[4-[10-[(1S)-2-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl]-9-(2-phenylphenyl)-4a,10-dihydroanthracen-2-yl]phenyl]-3-phenyl-1,2-dihydrobenzimidazole
• SMILES: C1=CCC(C2=CC=CC[C@H]2C2c3ccccc3C(c3ccccc3-c3ccccc3)=C3C=C(c4ccc(C5Nc6ccccc6N5c5ccccc5)cc4)C=CC32)C=C1
• InChI: InChI=1S/C57H46N2/c1-4-18-40(19-5-1)45-24-10-12-26-47(45)55-49-28-14-15-29-50(49)56(48-27-13-11-25-46(48)41-20-6-2-7-21-41)52-38-43(36-37-51(52)55)39-32-34-42(35-33-39)57-58-53-30-16-17-31-54(53)59(57)44-22-8-3-9-23-44/h1-18,20-25,27-38,40,47,51,55,57-58H,19,26H2/t40?,47-,51?,55?,57?/m1/s1
• InChIKey: LHDGRYCZPSBQPI-IJVVWRHKSA-N
• XLogP: 14.42
• TPSA: 15.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.01
LogP ≤ 5	14.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 2-[4-[10-[(1S)-2-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl]-9-(2-phenylphenyl)-4a,10-dihydroanthracen-2-yl]phenyl]-3-phenyl-1,2-dihydrobenzimidazole?

The IUPAC name of 2-[4-[10-[(1S)-2-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl]-9-(2-phenylphenyl)-4a,10-dihydroanthracen-2-yl]phenyl]-3-phenyl-1,2-dihydrobenzimidazole (CID 167282120) is 2-[4-[10-[(1S)-2-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl]-9-(2-phenylphenyl)-4a,10-dihydroanthracen-2-yl]phenyl]-3-phenyl-1,2-dihydrobenzimidazole.

What is the SMILES notation for 2-[4-[10-[(1S)-2-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl]-9-(2-phenylphenyl)-4a,10-dihydroanthracen-2-yl]phenyl]-3-phenyl-1,2-dihydrobenzimidazole?

The canonical SMILES for 2-[4-[10-[(1S)-2-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl]-9-(2-phenylphenyl)-4a,10-dihydroanthracen-2-yl]phenyl]-3-phenyl-1,2-dihydrobenzimidazole is C1=CCC(C2=CC=CC[C@H]2C2c3ccccc3C(c3ccccc3-c3ccccc3)=C3C=C(c4ccc(C5Nc6ccccc6N5c5ccccc5)cc4)C=CC32)C=C1.

What is the InChIKey of 2-[4-[10-[(1S)-2-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl]-9-(2-phenylphenyl)-4a,10-dihydroanthracen-2-yl]phenyl]-3-phenyl-1,2-dihydrobenzimidazole?

The InChIKey is LHDGRYCZPSBQPI-IJVVWRHKSA-N. The full InChI is InChI=1S/C57H46N2/c1-4-18-40(19-5-1)45-24-10-12-26-47(45)55-49-28-14-15-29-50(49)56(48-27-13-11-25-46(48)41-20-6-2-7-21-41)52-38-43(36-37-51(52)55)39-32-34-42(35-33-39)57-58-53-30-16-17-31-54(53)59(57)44-22-8-3-9-23-44/h1-18,20-25,27-38,40,47,51,55,57-58H,19,26H2/t40?,47-,51?,55?,57?/m1/s1.

What are the key properties of 2-[4-[10-[(1S)-2-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl]-9-(2-phenylphenyl)-4a,10-dihydroanthracen-2-yl]phenyl]-3-phenyl-1,2-dihydrobenzimidazole?

2-[4-[10-[(1S)-2-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl]-9-(2-phenylphenyl)-4a,10-dihydroanthracen-2-yl]phenyl]-3-phenyl-1,2-dihydrobenzimidazole has a molecular weight of 759.01 g/mol, XLogP of 14.42, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[10-[(1S)-2-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl]-9-(2-phenylphenyl)-4a,10-dihydroanthracen-2-yl]phenyl]-3-phenyl-1,2-dihydrobenzimidazole is sourced from PubChem (CID 167282120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).