2,4-dimethyl-7-[1-(10-propan-2-ylphenanthren-9-yl)benzimidazol-2-yl]-[1]benzofuro[2,3-b]pyridine

C37H29N3O — CID 156670735

IUPAC2,4-dimethyl-7-[1-(10-propan-2-ylphenanthren-9-yl)benzimidazol-2-yl]-[1]benzofuro[2,3-b]pyridine
SMILESCc1cc(C)c2c(n1)oc1cc(-c3nc4ccccc4n3-c3c(C(C)C)c4ccccc4c4ccccc34)ccc12
InChIInChI=1S/C37H29N3O/c1-21(2)33-27-13-7-5-11-25(27)26-12-6-8-14-28(26)35(33)40-31-16-10-9-15-30(31)39-36(40)24-17-18-29-32(20-24)41-37-34(29)22(3)19-23(4)38-37/h5-21H,1-4H3
InChIKeyDTHQJUJLVWMBFD-UHFFFAOYSA-N
MW531.66 g/mol
LogP10.03
Rot. Bonds3

About 2,4-dimethyl-7-[1-(10-propan-2-ylphenanthren-9-yl)benzimidazol-2-yl]-[1]benzofuro[2,3-b]pyridine

2,4-dimethyl-7-[1-(10-propan-2-ylphenanthren-9-yl)benzimidazol-2-yl]-[1]benzofuro[2,3-b]pyridine (PubChem CID 156670735) has the molecular formula C37H29N3O and a molecular weight of 531.66 g/mol. Its IUPAC name is 2,4-dimethyl-7-[1-(10-propan-2-ylphenanthren-9-yl)benzimidazol-2-yl]-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

Compound Name2,4-dimethyl-7-[1-(10-propan-2-ylphenanthren-9-yl)benzimidazol-2-yl]-[1]benzofuro[2,3-b]pyridine
PubChem CID156670735
Molecular FormulaC37H29N3O
Molecular Weight531.66 g/mol
Exact Mass531.23
IUPAC Name2,4-dimethyl-7-[1-(10-propan-2-ylphenanthren-9-yl)benzimidazol-2-yl]-[1]benzofuro[2,3-b]pyridine
SMILESCc1cc(C)c2c(n1)oc1cc(-c3nc4ccccc4n3-c3c(C(C)C)c4ccccc4c4ccccc34)ccc12
InChIInChI=1S/C37H29N3O/c1-21(2)33-27-13-7-5-11-25(27)26-12-6-8-14-28(26)35(33)40-31-16-10-9-15-30(31)39-36(40)24-17-18-29-32(20-24)41-37-34(29)22(3)19-23(4)38-37/h5-21H,1-4H3
InChIKeyDTHQJUJLVWMBFD-UHFFFAOYSA-N
XLogP10.03
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.66
LogP ≤ 510.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-(1-methyl-7-phenyldibenzofuran-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
CID 170316049
7-[3-[[2,6-di(propan-2-yl)phenyl]methyl]-6-methylimidazo[4,5-c]pyridin-2-yl]-2,4-dimethyl-[1]benzofuro[2,3-b]pyridine
CID 156672270
4-methyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine
CID 161367305
2-dibenzofuran-2-yl-1-[2,6-di(propan-2-yl)phenyl]benzimidazole
CID 156656991
6-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[2,3-b]pyridine
CID 129021034
2-(1-fluoro-7-phenyldibenzofuran-4-yl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazole
CID 169299441
2,8-diphenyl-5-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[3,2-e][1,3]benzoxazole
CID 171426352
1-[2,6-di(propan-2-yl)phenyl]-2-(7-phenyldibenzofuran-4-yl)benzimidazole
CID 162776703
2-(2,4-diphenyl-1-benzofuran-6-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
CID 170517078
2-(7-fluoro-1-methyldibenzofuran-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
CID 170316047
2-(4-methyldibenzofuran-2-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
CID 156658716
1-[4-(1,8-dimethyl-4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)-2,6-di(propan-2-yl)phenyl]-2-(7-phenyldibenzofuran-4-yl)benzimidazole
CID 176865596

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-7-[1-(10-propan-2-ylphenanthren-9-yl)benzimidazol-2-yl]-[1]benzofuro[2,3-b]pyridine?
The IUPAC name of 2,4-dimethyl-7-[1-(10-propan-2-ylphenanthren-9-yl)benzimidazol-2-yl]-[1]benzofuro[2,3-b]pyridine (CID 156670735) is 2,4-dimethyl-7-[1-(10-propan-2-ylphenanthren-9-yl)benzimidazol-2-yl]-[1]benzofuro[2,3-b]pyridine.
What is the SMILES notation for 2,4-dimethyl-7-[1-(10-propan-2-ylphenanthren-9-yl)benzimidazol-2-yl]-[1]benzofuro[2,3-b]pyridine?
The canonical SMILES for 2,4-dimethyl-7-[1-(10-propan-2-ylphenanthren-9-yl)benzimidazol-2-yl]-[1]benzofuro[2,3-b]pyridine is Cc1cc(C)c2c(n1)oc1cc(-c3nc4ccccc4n3-c3c(C(C)C)c4ccccc4c4ccccc34)ccc12.
What is the InChIKey of 2,4-dimethyl-7-[1-(10-propan-2-ylphenanthren-9-yl)benzimidazol-2-yl]-[1]benzofuro[2,3-b]pyridine?
The InChIKey is DTHQJUJLVWMBFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H29N3O/c1-21(2)33-27-13-7-5-11-25(27)26-12-6-8-14-28(26)35(33)40-31-16-10-9-15-30(31)39-36(40)24-17-18-29-32(20-24)41-37-34(29)22(3)19-23(4)38-37/h5-21H,1-4H3.
What are the key properties of 2,4-dimethyl-7-[1-(10-propan-2-ylphenanthren-9-yl)benzimidazol-2-yl]-[1]benzofuro[2,3-b]pyridine?
2,4-dimethyl-7-[1-(10-propan-2-ylphenanthren-9-yl)benzimidazol-2-yl]-[1]benzofuro[2,3-b]pyridine has a molecular weight of 531.66 g/mol, XLogP of 10.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-7-[1-(10-propan-2-ylphenanthren-9-yl)benzimidazol-2-yl]-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 156670735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).