2-[[2-[4-(3,4-dimethylphenyl)phenyl]imidazo[4,5-c]pyridin-5-yl]methyl]-1,3-benzoxazole;3-[[2-[4-(3,4-dimethylphenyl)phenyl]imidazo[4,5-c]pyridin-5-yl]methyl]-1,2-benzoxazole

C56H44N8O2 — CID 69499388

IUPAC2-[[2-[4-(3,4-dimethylphenyl)phenyl]imidazo[4,5-c]pyridin-5-yl]methyl]-1,3-benzoxazole;3-[[2-[4-(3,4-dimethylphenyl)phenyl]imidazo[4,5-c]pyridin-5-yl]methyl]-1,2-benzoxazole
SMILESCc1ccc(-c2ccc(-c3nc4ccn(Cc5nc6ccccc6o5)cc-4n3)cc2)cc1C.Cc1ccc(-c2ccc(-c3nc4ccn(Cc5noc6ccccc56)cc-4n3)cc2)cc1C
InChIInChI=1S/2C28H22N4O/c1-18-7-8-22(15-19(18)2)20-9-11-21(12-10-20)28-30-23-13-14-32(16-25(23)31-28)17-27-29-24-5-3-4-6-26(24)33-27;1-18-7-8-22(15-19(18)2)20-9-11-21(12-10-20)28-29-24-13-14-32(17-26(24)30-28)16-25-23-5-3-4-6-27(23)33-31-25/h3-16H,17H2,1-2H3;3-15,17H,16H2,1-2H3
InChIKeyTXGBPSQMOMARTM-UHFFFAOYSA-N
MW861.02 g/mol
LogP13.05
Rot. Bonds8

About 2-[[2-[4-(3,4-dimethylphenyl)phenyl]imidazo[4,5-c]pyridin-5-yl]methyl]-1,3-benzoxazole;3-[[2-[4-(3,4-dimethylphenyl)phenyl]imidazo[4,5-c]pyridin-5-yl]methyl]-1,2-benzoxazole

2-[[2-[4-(3,4-dimethylphenyl)phenyl]imidazo[4,5-c]pyridin-5-yl]methyl]-1,3-benzoxazole;3-[[2-[4-(3,4-dimethylphenyl)phenyl]imidazo[4,5-c]pyridin-5-yl]methyl]-1,2-benzoxazole (PubChem CID 69499388) has the molecular formula C56H44N8O2 and a molecular weight of 861.02 g/mol. Its IUPAC name is 2-[[2-[4-(3,4-dimethylphenyl)phenyl]imidazo[4,5-c]pyridin-5-yl]methyl]-1,3-benzoxazole;3-[[2-[4-(3,4-dimethylphenyl)phenyl]imidazo[4,5-c]pyridin-5-yl]methyl]-1,2-benzoxazole.

Molecular Properties

Compound Name2-[[2-[4-(3,4-dimethylphenyl)phenyl]imidazo[4,5-c]pyridin-5-yl]methyl]-1,3-benzoxazole;3-[[2-[4-(3,4-dimethylphenyl)phenyl]imidazo[4,5-c]pyridin-5-yl]methyl]-1,2-benzoxazole
PubChem CID69499388
Molecular FormulaC56H44N8O2
Molecular Weight861.02 g/mol
Exact Mass860.36
IUPAC Name2-[[2-[4-(3,4-dimethylphenyl)phenyl]imidazo[4,5-c]pyridin-5-yl]methyl]-1,3-benzoxazole;3-[[2-[4-(3,4-dimethylphenyl)phenyl]imidazo[4,5-c]pyridin-5-yl]methyl]-1,2-benzoxazole
SMILESCc1ccc(-c2ccc(-c3nc4ccn(Cc5nc6ccccc6o5)cc-4n3)cc2)cc1C.Cc1ccc(-c2ccc(-c3nc4ccn(Cc5noc6ccccc56)cc-4n3)cc2)cc1C
InChIInChI=1S/2C28H22N4O/c1-18-7-8-22(15-19(18)2)20-9-11-21(12-10-20)28-30-23-13-14-32(16-25(23)31-28)17-27-29-24-5-3-4-6-26(24)33-27;1-18-7-8-22(15-19(18)2)20-9-11-21(12-10-20)28-29-24-13-14-32(17-26(24)30-28)16-25-23-5-3-4-6-27(23)33-31-25/h3-16H,17H2,1-2H3;3-15,17H,16H2,1-2H3
InChIKeyTXGBPSQMOMARTM-UHFFFAOYSA-N
XLogP13.05
TPSA113.48 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.02
LogP ≤ 513.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 2-[[2-[4-(3,4-dimethylphenyl)phenyl]imidazo[4,5-c]pyridin-5-yl]methyl]-1,3-benzoxazole;3-[[2-[4-(3,4-dimethylphenyl)phenyl]imidazo[4,5-c]pyridin-5-yl]methyl]-1,2-benzoxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-(3,4-dimethylphenyl)phenyl]imidazo[4,5-c]pyridin-5-yl]methyl]-1,3-benzoxazole;3-[[2-[4-(3,4-dimethylphenyl)phenyl]imidazo[4,5-c]pyridin-5-yl]methyl]-1,2-benzoxazole?
The IUPAC name of 2-[[2-[4-(3,4-dimethylphenyl)phenyl]imidazo[4,5-c]pyridin-5-yl]methyl]-1,3-benzoxazole;3-[[2-[4-(3,4-dimethylphenyl)phenyl]imidazo[4,5-c]pyridin-5-yl]methyl]-1,2-benzoxazole (CID 69499388) is 2-[[2-[4-(3,4-dimethylphenyl)phenyl]imidazo[4,5-c]pyridin-5-yl]methyl]-1,3-benzoxazole;3-[[2-[4-(3,4-dimethylphenyl)phenyl]imidazo[4,5-c]pyridin-5-yl]methyl]-1,2-benzoxazole.
What is the SMILES notation for 2-[[2-[4-(3,4-dimethylphenyl)phenyl]imidazo[4,5-c]pyridin-5-yl]methyl]-1,3-benzoxazole;3-[[2-[4-(3,4-dimethylphenyl)phenyl]imidazo[4,5-c]pyridin-5-yl]methyl]-1,2-benzoxazole?
The canonical SMILES for 2-[[2-[4-(3,4-dimethylphenyl)phenyl]imidazo[4,5-c]pyridin-5-yl]methyl]-1,3-benzoxazole;3-[[2-[4-(3,4-dimethylphenyl)phenyl]imidazo[4,5-c]pyridin-5-yl]methyl]-1,2-benzoxazole is Cc1ccc(-c2ccc(-c3nc4ccn(Cc5nc6ccccc6o5)cc-4n3)cc2)cc1C.Cc1ccc(-c2ccc(-c3nc4ccn(Cc5noc6ccccc56)cc-4n3)cc2)cc1C.
What is the InChIKey of 2-[[2-[4-(3,4-dimethylphenyl)phenyl]imidazo[4,5-c]pyridin-5-yl]methyl]-1,3-benzoxazole;3-[[2-[4-(3,4-dimethylphenyl)phenyl]imidazo[4,5-c]pyridin-5-yl]methyl]-1,2-benzoxazole?
The InChIKey is TXGBPSQMOMARTM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C28H22N4O/c1-18-7-8-22(15-19(18)2)20-9-11-21(12-10-20)28-30-23-13-14-32(16-25(23)31-28)17-27-29-24-5-3-4-6-26(24)33-27;1-18-7-8-22(15-19(18)2)20-9-11-21(12-10-20)28-29-24-13-14-32(17-26(24)30-28)16-25-23-5-3-4-6-27(23)33-31-25/h3-16H,17H2,1-2H3;3-15,17H,16H2,1-2H3.
What are the key properties of 2-[[2-[4-(3,4-dimethylphenyl)phenyl]imidazo[4,5-c]pyridin-5-yl]methyl]-1,3-benzoxazole;3-[[2-[4-(3,4-dimethylphenyl)phenyl]imidazo[4,5-c]pyridin-5-yl]methyl]-1,2-benzoxazole?
2-[[2-[4-(3,4-dimethylphenyl)phenyl]imidazo[4,5-c]pyridin-5-yl]methyl]-1,3-benzoxazole;3-[[2-[4-(3,4-dimethylphenyl)phenyl]imidazo[4,5-c]pyridin-5-yl]methyl]-1,2-benzoxazole has a molecular weight of 861.02 g/mol, XLogP of 13.05, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-(3,4-dimethylphenyl)phenyl]imidazo[4,5-c]pyridin-5-yl]methyl]-1,3-benzoxazole;3-[[2-[4-(3,4-dimethylphenyl)phenyl]imidazo[4,5-c]pyridin-5-yl]methyl]-1,2-benzoxazole is sourced from PubChem (CID 69499388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).