7-methyl-3-[3-[5-methyl-1-(2,4,6-trimethylphenyl)-1,2,4-triazol-3-yl]phenoxy]-5-pyridin-2-ylbenzimidazolo[1,2-a]benzimidazole

C37H31N7O — CID 140794976

IUPAC7-methyl-3-[3-[5-methyl-1-(2,4,6-trimethylphenyl)-1,2,4-triazol-3-yl]phenoxy]-5-pyridin-2-ylbenzimidazolo[1,2-a]benzimidazole
SMILESCc1cc(C)c(-n2nc(-c3cccc(Oc4ccc5c(c4)n(-c4ccccn4)c4nc6c(C)cccc6n54)c3)nc2C)c(C)c1
InChIInChI=1S/C37H31N7O/c1-22-18-24(3)35(25(4)19-22)44-26(5)39-36(41-44)27-11-9-12-28(20-27)45-29-15-16-30-32(21-29)43(33-14-6-7-17-38-33)37-40-34-23(2)10-8-13-31(34)42(30)37/h6-21H,1-5H3
InChIKeyJUTWYRNRCIEIKW-UHFFFAOYSA-N
MW589.70 g/mol
LogP8.41
Rot. Bonds5

About 7-methyl-3-[3-[5-methyl-1-(2,4,6-trimethylphenyl)-1,2,4-triazol-3-yl]phenoxy]-5-pyridin-2-ylbenzimidazolo[1,2-a]benzimidazole

7-methyl-3-[3-[5-methyl-1-(2,4,6-trimethylphenyl)-1,2,4-triazol-3-yl]phenoxy]-5-pyridin-2-ylbenzimidazolo[1,2-a]benzimidazole (PubChem CID 140794976) has the molecular formula C37H31N7O and a molecular weight of 589.70 g/mol. Its IUPAC name is 7-methyl-3-[3-[5-methyl-1-(2,4,6-trimethylphenyl)-1,2,4-triazol-3-yl]phenoxy]-5-pyridin-2-ylbenzimidazolo[1,2-a]benzimidazole.

Molecular Properties

Compound Name7-methyl-3-[3-[5-methyl-1-(2,4,6-trimethylphenyl)-1,2,4-triazol-3-yl]phenoxy]-5-pyridin-2-ylbenzimidazolo[1,2-a]benzimidazole
PubChem CID140794976
Molecular FormulaC37H31N7O
Molecular Weight589.70 g/mol
Exact Mass589.26
IUPAC Name7-methyl-3-[3-[5-methyl-1-(2,4,6-trimethylphenyl)-1,2,4-triazol-3-yl]phenoxy]-5-pyridin-2-ylbenzimidazolo[1,2-a]benzimidazole
SMILESCc1cc(C)c(-n2nc(-c3cccc(Oc4ccc5c(c4)n(-c4ccccn4)c4nc6c(C)cccc6n54)c3)nc2C)c(C)c1
InChIInChI=1S/C37H31N7O/c1-22-18-24(3)35(25(4)19-22)44-26(5)39-36(41-44)27-11-9-12-28(20-27)45-29-15-16-30-32(21-29)43(33-14-6-7-17-38-33)37-40-34-23(2)10-8-13-31(34)42(30)37/h6-21H,1-5H3
InChIKeyJUTWYRNRCIEIKW-UHFFFAOYSA-N
XLogP8.41
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.70
LogP ≤ 58.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

7-methyl-3-[2-methyl-5-[1-(2-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]phenoxy]-5-pyridin-2-ylbenzimidazolo[1,2-a]benzimidazole
CID 140794998
[5-methyl-1-[3-(9-pyridin-2-ylcarbazol-2-yl)oxyphenyl]-3-(2,4,6-trimethylphenyl)benzimidazol-2-ylidene]platinum
CID 176871172
4-methyl-2-phenyl-1-pyridin-2-ylbenzimidazole
CID 58121833
[1-[3-(6-methyl-9-pyridin-2-ylcarbazol-2-yl)oxyphenyl]-3-(2,4,6-trimethylphenyl)benzimidazol-2-ylidene]platinum
CID 176871184
1-(2,6-dimethylphenyl)-5-methyl-3-phenyl-1,2,4-triazole
CID 140601898
2-[3-[3,5-dimethyl-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-pyridin-2-ylcarbazole
CID 140729932
2-[3-[4-(2,6-dimethyl-4-phenylphenyl)-2-pyridinyl]phenoxy]-9-pyridin-2-ylcarbazole
CID 90290347
11-[7-(2,6-dimethylphenyl)-9-pyridin-2-ylcarbazol-2-yl]oxy-[1,2,4]triazolo[4,3-f]phenanthridine
CID 139335575
7-[3-tert-butyl-5-[2-(2,6-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]phenoxy]-9-pyridin-2-ylcarbazole-3-carbonitrile
CID 155636000
2-[3-(6-pyridin-2-ylbenzimidazolo[1,2-a]benzimidazol-4-yl)phenyl]phenol
CID 164823466
3-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-5-(4-tert-butyl-2-pyridinyl)-7-methylbenzimidazolo[1,2-a]benzimidazole
CID 154594985
5,10-dipyridin-2-yl-2,7-bis[3-(1,4,5-trimethylimidazol-2-yl)phenoxy]indolo[3,2-b]indole
CID 154592375

Frequently Asked Questions

What is the IUPAC name of 7-methyl-3-[3-[5-methyl-1-(2,4,6-trimethylphenyl)-1,2,4-triazol-3-yl]phenoxy]-5-pyridin-2-ylbenzimidazolo[1,2-a]benzimidazole?
The IUPAC name of 7-methyl-3-[3-[5-methyl-1-(2,4,6-trimethylphenyl)-1,2,4-triazol-3-yl]phenoxy]-5-pyridin-2-ylbenzimidazolo[1,2-a]benzimidazole (CID 140794976) is 7-methyl-3-[3-[5-methyl-1-(2,4,6-trimethylphenyl)-1,2,4-triazol-3-yl]phenoxy]-5-pyridin-2-ylbenzimidazolo[1,2-a]benzimidazole.
What is the SMILES notation for 7-methyl-3-[3-[5-methyl-1-(2,4,6-trimethylphenyl)-1,2,4-triazol-3-yl]phenoxy]-5-pyridin-2-ylbenzimidazolo[1,2-a]benzimidazole?
The canonical SMILES for 7-methyl-3-[3-[5-methyl-1-(2,4,6-trimethylphenyl)-1,2,4-triazol-3-yl]phenoxy]-5-pyridin-2-ylbenzimidazolo[1,2-a]benzimidazole is Cc1cc(C)c(-n2nc(-c3cccc(Oc4ccc5c(c4)n(-c4ccccn4)c4nc6c(C)cccc6n54)c3)nc2C)c(C)c1.
What is the InChIKey of 7-methyl-3-[3-[5-methyl-1-(2,4,6-trimethylphenyl)-1,2,4-triazol-3-yl]phenoxy]-5-pyridin-2-ylbenzimidazolo[1,2-a]benzimidazole?
The InChIKey is JUTWYRNRCIEIKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31N7O/c1-22-18-24(3)35(25(4)19-22)44-26(5)39-36(41-44)27-11-9-12-28(20-27)45-29-15-16-30-32(21-29)43(33-14-6-7-17-38-33)37-40-34-23(2)10-8-13-31(34)42(30)37/h6-21H,1-5H3.
What are the key properties of 7-methyl-3-[3-[5-methyl-1-(2,4,6-trimethylphenyl)-1,2,4-triazol-3-yl]phenoxy]-5-pyridin-2-ylbenzimidazolo[1,2-a]benzimidazole?
7-methyl-3-[3-[5-methyl-1-(2,4,6-trimethylphenyl)-1,2,4-triazol-3-yl]phenoxy]-5-pyridin-2-ylbenzimidazolo[1,2-a]benzimidazole has a molecular weight of 589.70 g/mol, XLogP of 8.41, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-3-[3-[5-methyl-1-(2,4,6-trimethylphenyl)-1,2,4-triazol-3-yl]phenoxy]-5-pyridin-2-ylbenzimidazolo[1,2-a]benzimidazole is sourced from PubChem (CID 140794976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).