1-methyl-3-[3-(3,4,5-trimethyl-2H-imidazol-1-yl)-5-[2,4,6-tri(propan-2-yl)phenyl]phenyl]-2H-benzimidazole

C35H46N4 — CID 164730507

IUPAC1-methyl-3-[3-(3,4,5-trimethyl-2H-imidazol-1-yl)-5-[2,4,6-tri(propan-2-yl)phenyl]phenyl]-2H-benzimidazole
SMILESCC1=C(C)N(c2cc(-c3c(C(C)C)cc(C(C)C)cc3C(C)C)cc(N3CN(C)c4ccccc43)c2)CN1C
InChIInChI=1S/C35H46N4/c1-22(2)27-17-31(23(3)4)35(32(18-27)24(5)6)28-15-29(38-20-36(9)25(7)26(38)8)19-30(16-28)39-21-37(10)33-13-11-12-14-34(33)39/h11-19,22-24H,20-21H2,1-10H3
InChIKeyRZFKHKJWAGJBON-UHFFFAOYSA-N
MW522.78 g/mol
LogP9.23
Rot. Bonds6

About 1-methyl-3-[3-(3,4,5-trimethyl-2H-imidazol-1-yl)-5-[2,4,6-tri(propan-2-yl)phenyl]phenyl]-2H-benzimidazole

1-methyl-3-[3-(3,4,5-trimethyl-2H-imidazol-1-yl)-5-[2,4,6-tri(propan-2-yl)phenyl]phenyl]-2H-benzimidazole (PubChem CID 164730507) has the molecular formula C35H46N4 and a molecular weight of 522.78 g/mol. Its IUPAC name is 1-methyl-3-[3-(3,4,5-trimethyl-2H-imidazol-1-yl)-5-[2,4,6-tri(propan-2-yl)phenyl]phenyl]-2H-benzimidazole.

Molecular Properties

Compound Name1-methyl-3-[3-(3,4,5-trimethyl-2H-imidazol-1-yl)-5-[2,4,6-tri(propan-2-yl)phenyl]phenyl]-2H-benzimidazole
PubChem CID164730507
Molecular FormulaC35H46N4
Molecular Weight522.78 g/mol
Exact Mass522.37
IUPAC Name1-methyl-3-[3-(3,4,5-trimethyl-2H-imidazol-1-yl)-5-[2,4,6-tri(propan-2-yl)phenyl]phenyl]-2H-benzimidazole
SMILESCC1=C(C)N(c2cc(-c3c(C(C)C)cc(C(C)C)cc3C(C)C)cc(N3CN(C)c4ccccc43)c2)CN1C
InChIInChI=1S/C35H46N4/c1-22(2)27-17-31(23(3)4)35(32(18-27)24(5)6)28-15-29(38-20-36(9)25(7)26(38)8)19-30(16-28)39-21-37(10)33-13-11-12-14-34(33)39/h11-19,22-24H,20-21H2,1-10H3
InChIKeyRZFKHKJWAGJBON-UHFFFAOYSA-N
XLogP9.23
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.78
LogP ≤ 59.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-3-[3-[3-(3,4,5-trimethyl-2H-imidazol-1-yl)phenoxy]phenyl]-2H-benzimidazole
CID 140729745
3-(trideuteriomethyl)-1-[3-[3-(trideuteriomethyl)-2H-imidazo[4,5-b]pyrazin-1-yl]-5-[2,4,6-tri(propan-2-yl)phenyl]phenyl]-2H-imidazo[4,5-b]pyrazine
CID 155650395
1-methyl-3-[3-(3-methyl-2H-benzimidazol-1-yl)phenyl]-2H-benzimidazole;osmium
CID 157121404
1-methyl-3-[3-(3-methyl-2H-imidazol-1-yl)-5-[2,4,6-tri(propan-2-yl)phenyl]phenyl]-2H-imidazole
CID 155650425
2-(4-phenylphenyl)-1,3,5-tri(propan-2-yl)benzene
CID 151062491
2-(4-benzhydrylphenyl)-1,3,5-tri(propan-2-yl)benzene
CID 173006325
2-[3-(3-methyl-2H-benzimidazol-1-yl)-5-[2,4,6-tri(propan-2-yl)phenyl]phenoxy]-9-[4-(2,2,6,6-tetradeuterio-1-phenylcyclohexyl)-2-pyridinyl]carbazole
CID 162696398
2-(3,5-dimethylphenyl)-1,3,5-tri(propan-2-yl)benzene
CID 123164700
1-[3-(4-ethenylphenyl)phenyl]-3-methyl-2H-benzimidazole
CID 59307444
(2R)-1-[3-methoxy-2-methyl-5-[2,4,6-tri(propan-2-yl)phenyl]phenyl]-2-methyl-3-phenyl-2H-benzimidazole
CID 138671015
1,3-dimethyl-5-propan-2-yl-2H-benzimidazole
CID 134492411
1-(3-dibenzofuran-3-ylphenyl)-3-methyl-2H-benzimidazole
CID 140714920

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[3-(3,4,5-trimethyl-2H-imidazol-1-yl)-5-[2,4,6-tri(propan-2-yl)phenyl]phenyl]-2H-benzimidazole?
The IUPAC name of 1-methyl-3-[3-(3,4,5-trimethyl-2H-imidazol-1-yl)-5-[2,4,6-tri(propan-2-yl)phenyl]phenyl]-2H-benzimidazole (CID 164730507) is 1-methyl-3-[3-(3,4,5-trimethyl-2H-imidazol-1-yl)-5-[2,4,6-tri(propan-2-yl)phenyl]phenyl]-2H-benzimidazole.
What is the SMILES notation for 1-methyl-3-[3-(3,4,5-trimethyl-2H-imidazol-1-yl)-5-[2,4,6-tri(propan-2-yl)phenyl]phenyl]-2H-benzimidazole?
The canonical SMILES for 1-methyl-3-[3-(3,4,5-trimethyl-2H-imidazol-1-yl)-5-[2,4,6-tri(propan-2-yl)phenyl]phenyl]-2H-benzimidazole is CC1=C(C)N(c2cc(-c3c(C(C)C)cc(C(C)C)cc3C(C)C)cc(N3CN(C)c4ccccc43)c2)CN1C.
What is the InChIKey of 1-methyl-3-[3-(3,4,5-trimethyl-2H-imidazol-1-yl)-5-[2,4,6-tri(propan-2-yl)phenyl]phenyl]-2H-benzimidazole?
The InChIKey is RZFKHKJWAGJBON-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46N4/c1-22(2)27-17-31(23(3)4)35(32(18-27)24(5)6)28-15-29(38-20-36(9)25(7)26(38)8)19-30(16-28)39-21-37(10)33-13-11-12-14-34(33)39/h11-19,22-24H,20-21H2,1-10H3.
What are the key properties of 1-methyl-3-[3-(3,4,5-trimethyl-2H-imidazol-1-yl)-5-[2,4,6-tri(propan-2-yl)phenyl]phenyl]-2H-benzimidazole?
1-methyl-3-[3-(3,4,5-trimethyl-2H-imidazol-1-yl)-5-[2,4,6-tri(propan-2-yl)phenyl]phenyl]-2H-benzimidazole has a molecular weight of 522.78 g/mol, XLogP of 9.23, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[3-(3,4,5-trimethyl-2H-imidazol-1-yl)-5-[2,4,6-tri(propan-2-yl)phenyl]phenyl]-2H-benzimidazole is sourced from PubChem (CID 164730507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).