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

C41H31N7O — CID 140794998

IUPAC7-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
SMILESCc1ccc(-c2nc(-c3ccccc3)n(-c3ccccc3C)n2)cc1Oc1ccc2c(c1)n(-c1ccccn1)c1nc3c(C)cccc3n21
InChIInChI=1S/C41H31N7O/c1-26-12-7-8-16-32(26)48-40(29-14-5-4-6-15-29)44-39(45-48)30-20-19-27(2)36(24-30)49-31-21-22-33-35(25-31)47(37-18-9-10-23-42-37)41-43-38-28(3)13-11-17-34(38)46(33)41/h4-25H,1-3H3
InChIKeyUWPNCGKASCXLAS-UHFFFAOYSA-N
MW637.75 g/mol
LogP9.46
Rot. Bonds6

About 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

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 (PubChem CID 140794998) has the molecular formula C41H31N7O and a molecular weight of 637.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-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
PubChem CID140794998
Molecular FormulaC41H31N7O
Molecular Weight637.75 g/mol
Exact Mass637.26
IUPAC Name7-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
SMILESCc1ccc(-c2nc(-c3ccccc3)n(-c3ccccc3C)n2)cc1Oc1ccc2c(c1)n(-c1ccccn1)c1nc3c(C)cccc3n21
InChIInChI=1S/C41H31N7O/c1-26-12-7-8-16-32(26)48-40(29-14-5-4-6-15-29)44-39(45-48)30-20-19-27(2)36(24-30)49-31-21-22-33-35(25-31)47(37-18-9-10-23-42-37)41-43-38-28(3)13-11-17-34(38)46(33)41/h4-25H,1-3H3
InChIKeyUWPNCGKASCXLAS-UHFFFAOYSA-N
XLogP9.46
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.75
LogP ≤ 59.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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
4-methyl-2-phenyl-1-pyridin-2-ylbenzimidazole
CID 58121833
11-[7-(2,6-dimethylphenyl)-9-pyridin-2-ylcarbazol-2-yl]oxy-[1,2,4]triazolo[4,3-f]phenanthridine
CID 139335575
11-(2,6-dimethylphenyl)-4-(9-pyridin-2-ylcarbazol-2-yl)oxy-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene
CID 154611418
2-[3-(2-methyl-5-pyridin-2-ylphenoxy)phenyl]pyridine
CID 142562312
2-[3-(6-pyridin-2-ylbenzimidazolo[1,2-a]benzimidazol-4-yl)phenyl]phenol
CID 164823466
3-(2,6-dimethylphenyl)-10-methyl-9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,4,5,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,9,11,13,15-octaene
CID 153411687
3,6-bis(2,6-dimethylphenyl)-11-(9-pyridin-2-ylcarbazol-2-yl)oxyimidazo[1,2-f]phenanthridine
CID 154611519
2-[3-[4-(2,6-dimethyl-4-phenylphenyl)-2-pyridinyl]phenoxy]-9-pyridin-2-ylcarbazole
CID 90290347
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
4-methyl-5-pyridin-2-ylbenzimidazolo[1,2-a]benzimidazole
CID 148761934
3-[3-[3-(2-carbazol-9-ylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-5-[1-(2,6-dimethylphenyl)imidazol-2-yl]-7-methylbenzimidazolo[1,2-a]benzimidazole
CID 159692417

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(-c2nc(-c3ccccc3)n(-c3ccccc3C)n2)cc1Oc1ccc2c(c1)n(-c1ccccn1)c1nc3c(C)cccc3n21.
What is the InChIKey of 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?
The InChIKey is UWPNCGKASCXLAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H31N7O/c1-26-12-7-8-16-32(26)48-40(29-14-5-4-6-15-29)44-39(45-48)30-20-19-27(2)36(24-30)49-31-21-22-33-35(25-31)47(37-18-9-10-23-42-37)41-43-38-28(3)13-11-17-34(38)46(33)41/h4-25H,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 637.75 g/mol, XLogP of 9.46, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140794998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).