1-tert-butyl-5-[3-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]amino]phenyl]-N-(3-fluorophenyl)benzimidazol-2-amine

C37H32ClFN6 — CID 155349399

IUPAC1-tert-butyl-5-[3-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]amino]phenyl]-N-(3-fluorophenyl)benzimidazol-2-amine
SMILESCC(C)(C)n1c(Nc2cccc(F)c2)nc2cc(-c3cccc(Nc4nc5ccccc5n4Cc4ccc(Cl)cc4)c3)ccc21
InChIInChI=1S/C37H32ClFN6/c1-37(2,3)45-34-19-16-26(21-32(34)43-36(45)41-30-11-7-9-28(39)22-30)25-8-6-10-29(20-25)40-35-42-31-12-4-5-13-33(31)44(35)23-24-14-17-27(38)18-15-24/h4-22H,23H2,1-3H3,(H,40,42)(H,41,43)
InChIKeyCDCKGJRWNZTRMF-UHFFFAOYSA-N
MW615.16 g/mol
LogP10.14
Rot. Bonds7

About 1-tert-butyl-5-[3-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]amino]phenyl]-N-(3-fluorophenyl)benzimidazol-2-amine

1-tert-butyl-5-[3-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]amino]phenyl]-N-(3-fluorophenyl)benzimidazol-2-amine (PubChem CID 155349399) has the molecular formula C37H32ClFN6 and a molecular weight of 615.16 g/mol. Its IUPAC name is 1-tert-butyl-5-[3-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]amino]phenyl]-N-(3-fluorophenyl)benzimidazol-2-amine.

Molecular Properties

Compound Name1-tert-butyl-5-[3-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]amino]phenyl]-N-(3-fluorophenyl)benzimidazol-2-amine
PubChem CID155349399
Molecular FormulaC37H32ClFN6
Molecular Weight615.16 g/mol
Exact Mass614.24
IUPAC Name1-tert-butyl-5-[3-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]amino]phenyl]-N-(3-fluorophenyl)benzimidazol-2-amine
SMILESCC(C)(C)n1c(Nc2cccc(F)c2)nc2cc(-c3cccc(Nc4nc5ccccc5n4Cc4ccc(Cl)cc4)c3)ccc21
InChIInChI=1S/C37H32ClFN6/c1-37(2,3)45-34-19-16-26(21-32(34)43-36(45)41-30-11-7-9-28(39)22-30)25-8-6-10-29(20-25)40-35-42-31-12-4-5-13-33(31)44(35)23-24-14-17-27(38)18-15-24/h4-22H,23H2,1-3H3,(H,40,42)(H,41,43)
InChIKeyCDCKGJRWNZTRMF-UHFFFAOYSA-N
XLogP10.14
TPSA59.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.16
LogP ≤ 510.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-[3-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]amino]phenyl]-N-(3-fluorophenyl)benzimidazol-2-amine?
The IUPAC name of 1-tert-butyl-5-[3-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]amino]phenyl]-N-(3-fluorophenyl)benzimidazol-2-amine (CID 155349399) is 1-tert-butyl-5-[3-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]amino]phenyl]-N-(3-fluorophenyl)benzimidazol-2-amine.
What is the SMILES notation for 1-tert-butyl-5-[3-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]amino]phenyl]-N-(3-fluorophenyl)benzimidazol-2-amine?
The canonical SMILES for 1-tert-butyl-5-[3-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]amino]phenyl]-N-(3-fluorophenyl)benzimidazol-2-amine is CC(C)(C)n1c(Nc2cccc(F)c2)nc2cc(-c3cccc(Nc4nc5ccccc5n4Cc4ccc(Cl)cc4)c3)ccc21.
What is the InChIKey of 1-tert-butyl-5-[3-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]amino]phenyl]-N-(3-fluorophenyl)benzimidazol-2-amine?
The InChIKey is CDCKGJRWNZTRMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32ClFN6/c1-37(2,3)45-34-19-16-26(21-32(34)43-36(45)41-30-11-7-9-28(39)22-30)25-8-6-10-29(20-25)40-35-42-31-12-4-5-13-33(31)44(35)23-24-14-17-27(38)18-15-24/h4-22H,23H2,1-3H3,(H,40,42)(H,41,43).
What are the key properties of 1-tert-butyl-5-[3-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]amino]phenyl]-N-(3-fluorophenyl)benzimidazol-2-amine?
1-tert-butyl-5-[3-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]amino]phenyl]-N-(3-fluorophenyl)benzimidazol-2-amine has a molecular weight of 615.16 g/mol, XLogP of 10.14, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-[3-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]amino]phenyl]-N-(3-fluorophenyl)benzimidazol-2-amine is sourced from PubChem (CID 155349399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).