2-[4-[4-(5,6,8b,12a-tetrahydrotriphenylen-2-yl)-6-dibenzofuran-1-yl-1,3,5-triazin-2-yl]cyclohexa-1,5-dien-1-yl]-1-phenylbenzimidazole

C52H37N5O — CID 174349693

About 2-[4-[4-(5,6,8b,12a-tetrahydrotriphenylen-2-yl)-6-dibenzofuran-1-yl-1,3,5-triazin-2-yl]cyclohexa-1,5-dien-1-yl]-1-phenylbenzimidazole

2-[4-[4-(5,6,8b,12a-tetrahydrotriphenylen-2-yl)-6-dibenzofuran-1-yl-1,3,5-triazin-2-yl]cyclohexa-1,5-dien-1-yl]-1-phenylbenzimidazole (PubChem CID 174349693) has the molecular formula C52H37N5O and a molecular weight of 747.90 g/mol. Its IUPAC name is 2-[4-[4-(5,6,8b,12a-tetrahydrotriphenylen-2-yl)-6-dibenzofuran-1-yl-1,3,5-triazin-2-yl]cyclohexa-1,5-dien-1-yl]-1-phenylbenzimidazole.

Molecular Properties

• Compound Name: 2-[4-[4-(5,6,8b,12a-tetrahydrotriphenylen-2-yl)-6-dibenzofuran-1-yl-1,3,5-triazin-2-yl]cyclohexa-1,5-dien-1-yl]-1-phenylbenzimidazole
• PubChem CID: 174349693
• Molecular Formula: C52H37N5O
• Molecular Weight: 747.90 g/mol
• Exact Mass: 747.30
• IUPAC Name: 2-[4-[4-(5,6,8b,12a-tetrahydrotriphenylen-2-yl)-6-dibenzofuran-1-yl-1,3,5-triazin-2-yl]cyclohexa-1,5-dien-1-yl]-1-phenylbenzimidazole
• SMILES: C1=CC2C3=C(CCC=C3)c3ccc(-c4nc(-c5cccc6oc7ccccc7c56)nc(C5C=CC(c6nc7ccccc7n6-c6ccccc6)=CC5)n4)cc3C2C=C1
• InChI: InChI=1S/C52H37N5O/c1-2-13-35(14-3-1)57-45-22-10-9-21-44(45)53-52(57)33-27-25-32(26-28-33)49-54-50(56-51(55-49)42-20-12-24-47-48(42)41-19-8-11-23-46(41)58-47)34-29-30-40-38-17-5-4-15-36(38)37-16-6-7-18-39(37)43(40)31-34/h1-4,6-16,18-25,27-32,37,39H,5,17,26H2
• InChIKey: HLGKCBUGHUMLJW-UHFFFAOYSA-N
• XLogP: 12.51
• TPSA: 69.63 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.90
LogP ≤ 5	12.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(5,6,8b,12a-tetrahydrotriphenylen-2-yl)-6-dibenzofuran-1-yl-1,3,5-triazin-2-yl]cyclohexa-1,5-dien-1-yl]-1-phenylbenzimidazole?

The IUPAC name of 2-[4-[4-(5,6,8b,12a-tetrahydrotriphenylen-2-yl)-6-dibenzofuran-1-yl-1,3,5-triazin-2-yl]cyclohexa-1,5-dien-1-yl]-1-phenylbenzimidazole (CID 174349693) is 2-[4-[4-(5,6,8b,12a-tetrahydrotriphenylen-2-yl)-6-dibenzofuran-1-yl-1,3,5-triazin-2-yl]cyclohexa-1,5-dien-1-yl]-1-phenylbenzimidazole.

What is the SMILES notation for 2-[4-[4-(5,6,8b,12a-tetrahydrotriphenylen-2-yl)-6-dibenzofuran-1-yl-1,3,5-triazin-2-yl]cyclohexa-1,5-dien-1-yl]-1-phenylbenzimidazole?

The canonical SMILES for 2-[4-[4-(5,6,8b,12a-tetrahydrotriphenylen-2-yl)-6-dibenzofuran-1-yl-1,3,5-triazin-2-yl]cyclohexa-1,5-dien-1-yl]-1-phenylbenzimidazole is C1=CC2C3=C(CCC=C3)c3ccc(-c4nc(-c5cccc6oc7ccccc7c56)nc(C5C=CC(c6nc7ccccc7n6-c6ccccc6)=CC5)n4)cc3C2C=C1.

What is the InChIKey of 2-[4-[4-(5,6,8b,12a-tetrahydrotriphenylen-2-yl)-6-dibenzofuran-1-yl-1,3,5-triazin-2-yl]cyclohexa-1,5-dien-1-yl]-1-phenylbenzimidazole?

The InChIKey is HLGKCBUGHUMLJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H37N5O/c1-2-13-35(14-3-1)57-45-22-10-9-21-44(45)53-52(57)33-27-25-32(26-28-33)49-54-50(56-51(55-49)42-20-12-24-47-48(42)41-19-8-11-23-46(41)58-47)34-29-30-40-38-17-5-4-15-36(38)37-16-6-7-18-39(37)43(40)31-34/h1-4,6-16,18-25,27-32,37,39H,5,17,26H2.

What are the key properties of 2-[4-[4-(5,6,8b,12a-tetrahydrotriphenylen-2-yl)-6-dibenzofuran-1-yl-1,3,5-triazin-2-yl]cyclohexa-1,5-dien-1-yl]-1-phenylbenzimidazole?

2-[4-[4-(5,6,8b,12a-tetrahydrotriphenylen-2-yl)-6-dibenzofuran-1-yl-1,3,5-triazin-2-yl]cyclohexa-1,5-dien-1-yl]-1-phenylbenzimidazole has a molecular weight of 747.90 g/mol, XLogP of 12.51, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-(5,6,8b,12a-tetrahydrotriphenylen-2-yl)-6-dibenzofuran-1-yl-1,3,5-triazin-2-yl]cyclohexa-1,5-dien-1-yl]-1-phenylbenzimidazole is sourced from PubChem (CID 174349693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).