3-phenyl-2-[3-[6-phenyl-2-[3-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)phenyl]-1,2,3,4-tetrahydropyrimidin-4-yl]phenyl]-1,2-dihydrobenzimidazole

C48H40N6 — CID 170065922

About 3-phenyl-2-[3-[6-phenyl-2-[3-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)phenyl]-1,2,3,4-tetrahydropyrimidin-4-yl]phenyl]-1,2-dihydrobenzimidazole

3-phenyl-2-[3-[6-phenyl-2-[3-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)phenyl]-1,2,3,4-tetrahydropyrimidin-4-yl]phenyl]-1,2-dihydrobenzimidazole (PubChem CID 170065922) has the molecular formula C48H40N6 and a molecular weight of 700.89 g/mol. Its IUPAC name is 3-phenyl-2-[3-[6-phenyl-2-[3-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)phenyl]-1,2,3,4-tetrahydropyrimidin-4-yl]phenyl]-1,2-dihydrobenzimidazole.

Molecular Properties

• Compound Name: 3-phenyl-2-[3-[6-phenyl-2-[3-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)phenyl]-1,2,3,4-tetrahydropyrimidin-4-yl]phenyl]-1,2-dihydrobenzimidazole
• PubChem CID: 170065922
• Molecular Formula: C48H40N6
• Molecular Weight: 700.89 g/mol
• Exact Mass: 700.33
• IUPAC Name: 3-phenyl-2-[3-[6-phenyl-2-[3-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)phenyl]-1,2,3,4-tetrahydropyrimidin-4-yl]phenyl]-1,2-dihydrobenzimidazole
• SMILES: C1=C(c2ccccc2)NC(c2cccc(C3Nc4ccccc4N3c3ccccc3)c2)NC1c1cccc(C2Nc3ccccc3N2c2ccccc2)c1
• InChI: InChI=1S/C48H40N6/c1-4-16-33(17-5-1)42-32-43(34-18-14-20-36(30-34)47-51-40-26-10-12-28-44(40)53(47)38-22-6-2-7-23-38)50-46(49-42)35-19-15-21-37(31-35)48-52-41-27-11-13-29-45(41)54(48)39-24-8-3-9-25-39/h1-32,43,46-52H
• InChIKey: HQDMBYYZNLVJMQ-UHFFFAOYSA-N
• XLogP: 11.19
• TPSA: 54.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.89
LogP ≤ 5	11.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2-[3-[6-phenyl-2-[3-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)phenyl]-1,2,3,4-tetrahydropyrimidin-4-yl]phenyl]-1,2-dihydrobenzimidazole?

The IUPAC name of 3-phenyl-2-[3-[6-phenyl-2-[3-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)phenyl]-1,2,3,4-tetrahydropyrimidin-4-yl]phenyl]-1,2-dihydrobenzimidazole (CID 170065922) is 3-phenyl-2-[3-[6-phenyl-2-[3-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)phenyl]-1,2,3,4-tetrahydropyrimidin-4-yl]phenyl]-1,2-dihydrobenzimidazole.

What is the SMILES notation for 3-phenyl-2-[3-[6-phenyl-2-[3-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)phenyl]-1,2,3,4-tetrahydropyrimidin-4-yl]phenyl]-1,2-dihydrobenzimidazole?

The canonical SMILES for 3-phenyl-2-[3-[6-phenyl-2-[3-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)phenyl]-1,2,3,4-tetrahydropyrimidin-4-yl]phenyl]-1,2-dihydrobenzimidazole is C1=C(c2ccccc2)NC(c2cccc(C3Nc4ccccc4N3c3ccccc3)c2)NC1c1cccc(C2Nc3ccccc3N2c2ccccc2)c1.

What is the InChIKey of 3-phenyl-2-[3-[6-phenyl-2-[3-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)phenyl]-1,2,3,4-tetrahydropyrimidin-4-yl]phenyl]-1,2-dihydrobenzimidazole?

The InChIKey is HQDMBYYZNLVJMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H40N6/c1-4-16-33(17-5-1)42-32-43(34-18-14-20-36(30-34)47-51-40-26-10-12-28-44(40)53(47)38-22-6-2-7-23-38)50-46(49-42)35-19-15-21-37(31-35)48-52-41-27-11-13-29-45(41)54(48)39-24-8-3-9-25-39/h1-32,43,46-52H.

What are the key properties of 3-phenyl-2-[3-[6-phenyl-2-[3-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)phenyl]-1,2,3,4-tetrahydropyrimidin-4-yl]phenyl]-1,2-dihydrobenzimidazole?

3-phenyl-2-[3-[6-phenyl-2-[3-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)phenyl]-1,2,3,4-tetrahydropyrimidin-4-yl]phenyl]-1,2-dihydrobenzimidazole has a molecular weight of 700.89 g/mol, XLogP of 11.19, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-phenyl-2-[3-[6-phenyl-2-[3-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)phenyl]-1,2,3,4-tetrahydropyrimidin-4-yl]phenyl]-1,2-dihydrobenzimidazole is sourced from PubChem (CID 170065922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).