1-[3,5-bis(5,6-dimethylbenzimidazol-1-yl)-2,4,6-trimethylphenyl]-5,6-dimethylbenzimidazole

C36H36N6 — CID 122202423

IUPAC1-[3,5-bis(5,6-dimethylbenzimidazol-1-yl)-2,4,6-trimethylphenyl]-5,6-dimethylbenzimidazole
SMILESCc1cc2ncn(-c3c(C)c(-n4cnc5cc(C)c(C)cc54)c(C)c(-n4cnc5cc(C)c(C)cc54)c3C)c2cc1C
InChIInChI=1S/C36H36N6/c1-19-10-28-31(13-22(19)4)40(16-37-28)34-25(7)35(41-17-38-29-11-20(2)23(5)14-32(29)41)27(9)36(26(34)8)42-18-39-30-12-21(3)24(6)15-33(30)42/h10-18H,1-9H3
InChIKeyAVYNYXZAVBSFAK-UHFFFAOYSA-N
MW552.73 g/mol
LogP8.48
Rot. Bonds3

About 1-[3,5-bis(5,6-dimethylbenzimidazol-1-yl)-2,4,6-trimethylphenyl]-5,6-dimethylbenzimidazole

1-[3,5-bis(5,6-dimethylbenzimidazol-1-yl)-2,4,6-trimethylphenyl]-5,6-dimethylbenzimidazole (PubChem CID 122202423) has the molecular formula C36H36N6 and a molecular weight of 552.73 g/mol. Its IUPAC name is 1-[3,5-bis(5,6-dimethylbenzimidazol-1-yl)-2,4,6-trimethylphenyl]-5,6-dimethylbenzimidazole.

Molecular Properties

Compound Name1-[3,5-bis(5,6-dimethylbenzimidazol-1-yl)-2,4,6-trimethylphenyl]-5,6-dimethylbenzimidazole
PubChem CID122202423
Molecular FormulaC36H36N6
Molecular Weight552.73 g/mol
Exact Mass552.30
IUPAC Name1-[3,5-bis(5,6-dimethylbenzimidazol-1-yl)-2,4,6-trimethylphenyl]-5,6-dimethylbenzimidazole
SMILESCc1cc2ncn(-c3c(C)c(-n4cnc5cc(C)c(C)cc54)c(C)c(-n4cnc5cc(C)c(C)cc54)c3C)c2cc1C
InChIInChI=1S/C36H36N6/c1-19-10-28-31(13-22(19)4)40(16-37-28)34-25(7)35(41-17-38-29-11-20(2)23(5)14-32(29)41)27(9)36(26(34)8)42-18-39-30-12-21(3)24(6)15-33(30)42/h10-18H,1-9H3
InChIKeyAVYNYXZAVBSFAK-UHFFFAOYSA-N
XLogP8.48
TPSA53.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.73
LogP ≤ 58.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(5-fluoropyrimidin-2-yl)-5,6-dimethylbenzimidazole
CID 134862242
5-(5,6-dimethylbenzimidazol-1-yl)-1,3-dimethylpyrazol-4-amine
CID 43554356
1-[4-(bromomethyl)-1,3-dimethylpyrazol-5-yl]-5,6-dimethylbenzimidazole
CID 107085724
4-(5,6-dimethylbenzimidazol-1-yl)-6-methylpyrimidin-2-amine
CID 112726059
2-(5,6-dimethylbenzimidazol-1-yl)-3-fluorobenzoic acid
CID 62649956
6-(5,6-dimethylbenzimidazol-1-yl)-N-methylpyrimidin-4-amine
CID 80853780
2-(5,6-dimethylbenzimidazol-1-yl)quinoline
CID 17411926
6-(5,6-dimethylbenzimidazol-1-yl)pyrazin-2-amine
CID 80647713
1-(3-bromo-4-pyridinyl)-5,6-dimethylbenzimidazole
CID 104778657
[6-(5,6-dimethylbenzimidazol-1-yl)-2-methylpyrimidin-4-yl]hydrazine
CID 80900481
1-(5,6-dimethylbenzimidazol-1-yl)-4-methylphthalazine
CID 6403503
2-(chloromethyl)-5-(5,6-dimethylbenzimidazol-1-yl)-1,3,4-thiadiazole
CID 80618393

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(5,6-dimethylbenzimidazol-1-yl)-2,4,6-trimethylphenyl]-5,6-dimethylbenzimidazole?
The IUPAC name of 1-[3,5-bis(5,6-dimethylbenzimidazol-1-yl)-2,4,6-trimethylphenyl]-5,6-dimethylbenzimidazole (CID 122202423) is 1-[3,5-bis(5,6-dimethylbenzimidazol-1-yl)-2,4,6-trimethylphenyl]-5,6-dimethylbenzimidazole.
What is the SMILES notation for 1-[3,5-bis(5,6-dimethylbenzimidazol-1-yl)-2,4,6-trimethylphenyl]-5,6-dimethylbenzimidazole?
The canonical SMILES for 1-[3,5-bis(5,6-dimethylbenzimidazol-1-yl)-2,4,6-trimethylphenyl]-5,6-dimethylbenzimidazole is Cc1cc2ncn(-c3c(C)c(-n4cnc5cc(C)c(C)cc54)c(C)c(-n4cnc5cc(C)c(C)cc54)c3C)c2cc1C.
What is the InChIKey of 1-[3,5-bis(5,6-dimethylbenzimidazol-1-yl)-2,4,6-trimethylphenyl]-5,6-dimethylbenzimidazole?
The InChIKey is AVYNYXZAVBSFAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N6/c1-19-10-28-31(13-22(19)4)40(16-37-28)34-25(7)35(41-17-38-29-11-20(2)23(5)14-32(29)41)27(9)36(26(34)8)42-18-39-30-12-21(3)24(6)15-33(30)42/h10-18H,1-9H3.
What are the key properties of 1-[3,5-bis(5,6-dimethylbenzimidazol-1-yl)-2,4,6-trimethylphenyl]-5,6-dimethylbenzimidazole?
1-[3,5-bis(5,6-dimethylbenzimidazol-1-yl)-2,4,6-trimethylphenyl]-5,6-dimethylbenzimidazole has a molecular weight of 552.73 g/mol, XLogP of 8.48, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(5,6-dimethylbenzimidazol-1-yl)-2,4,6-trimethylphenyl]-5,6-dimethylbenzimidazole is sourced from PubChem (CID 122202423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).