N-[3-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenyl]-3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]-N-methylaniline

C47H51N5 — CID 140593461

About N-[3-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenyl]-3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]-N-methylaniline

N-[3-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenyl]-3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]-N-methylaniline (PubChem CID 140593461) has the molecular formula C47H51N5 and a molecular weight of 685.96 g/mol. Its IUPAC name is N-[3-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenyl]-3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]-N-methylaniline.

Molecular Properties

• Compound Name: N-[3-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenyl]-3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]-N-methylaniline
• PubChem CID: 140593461
• Molecular Formula: C47H51N5
• Molecular Weight: 685.96 g/mol
• Exact Mass: 685.41
• IUPAC Name: N-[3-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenyl]-3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]-N-methylaniline
• SMILES: CC(C)c1cccc(C(C)C)c1-n1ccnc1-c1cccc(N(C)c2cccc(-c3nc4ccccc4n3-c3c(C(C)C)cccc3C(C)C)c2)c1
• InChI: InChI=1S/C47H51N5/c1-30(2)38-20-14-21-39(31(3)4)44(38)51-27-26-48-46(51)34-16-12-18-36(28-34)50(9)37-19-13-17-35(29-37)47-49-42-24-10-11-25-43(42)52(47)45-40(32(5)6)22-15-23-41(45)33(7)8/h10-33H,1-9H3
• InChIKey: HIANJDQTIYBCNF-UHFFFAOYSA-N
• XLogP: 12.81
• TPSA: 38.88 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.96
LogP ≤ 5	12.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenyl]-3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]-N-methylaniline?

The IUPAC name of N-[3-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenyl]-3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]-N-methylaniline (CID 140593461) is N-[3-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenyl]-3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]-N-methylaniline.

What is the SMILES notation for N-[3-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenyl]-3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]-N-methylaniline?

The canonical SMILES for N-[3-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenyl]-3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]-N-methylaniline is CC(C)c1cccc(C(C)C)c1-n1ccnc1-c1cccc(N(C)c2cccc(-c3nc4ccccc4n3-c3c(C(C)C)cccc3C(C)C)c2)c1.

What is the InChIKey of N-[3-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenyl]-3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]-N-methylaniline?

The InChIKey is HIANJDQTIYBCNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H51N5/c1-30(2)38-20-14-21-39(31(3)4)44(38)51-27-26-48-46(51)34-16-12-18-36(28-34)50(9)37-19-13-17-35(29-37)47-49-42-24-10-11-25-43(42)52(47)45-40(32(5)6)22-15-23-41(45)33(7)8/h10-33H,1-9H3.

What are the key properties of N-[3-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenyl]-3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]-N-methylaniline?

N-[3-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenyl]-3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]-N-methylaniline has a molecular weight of 685.96 g/mol, XLogP of 12.81, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenyl]-3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]-N-methylaniline is sourced from PubChem (CID 140593461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).