2-tert-butyl-5-methyl-8-[1-(2,4,6-trimethylphenyl)benzo[e]benzimidazol-2-yl]-[1]benzofuro[2,3-b]pyridine

C36H33N3O — CID 156668881

IUPAC2-tert-butyl-5-methyl-8-[1-(2,4,6-trimethylphenyl)benzo[e]benzimidazol-2-yl]-[1]benzofuro[2,3-b]pyridine
SMILESCc1cc(C)c(-n2c(-c3ccc(C)c4c3oc3nc(C(C)(C)C)ccc34)nc3ccc4ccccc4c32)c(C)c1
InChIInChI=1S/C36H33N3O/c1-20-18-22(3)31(23(4)19-20)39-32-25-11-9-8-10-24(25)13-16-28(32)37-34(39)27-14-12-21(2)30-26-15-17-29(36(5,6)7)38-35(26)40-33(27)30/h8-19H,1-7H3
InChIKeyLMLZVFKAYHOCPF-UHFFFAOYSA-N
MW523.68 g/mol
LogP9.67
Rot. Bonds2

About 2-tert-butyl-5-methyl-8-[1-(2,4,6-trimethylphenyl)benzo[e]benzimidazol-2-yl]-[1]benzofuro[2,3-b]pyridine

2-tert-butyl-5-methyl-8-[1-(2,4,6-trimethylphenyl)benzo[e]benzimidazol-2-yl]-[1]benzofuro[2,3-b]pyridine (PubChem CID 156668881) has the molecular formula C36H33N3O and a molecular weight of 523.68 g/mol. Its IUPAC name is 2-tert-butyl-5-methyl-8-[1-(2,4,6-trimethylphenyl)benzo[e]benzimidazol-2-yl]-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

Compound Name2-tert-butyl-5-methyl-8-[1-(2,4,6-trimethylphenyl)benzo[e]benzimidazol-2-yl]-[1]benzofuro[2,3-b]pyridine
PubChem CID156668881
Molecular FormulaC36H33N3O
Molecular Weight523.68 g/mol
Exact Mass523.26
IUPAC Name2-tert-butyl-5-methyl-8-[1-(2,4,6-trimethylphenyl)benzo[e]benzimidazol-2-yl]-[1]benzofuro[2,3-b]pyridine
SMILESCc1cc(C)c(-n2c(-c3ccc(C)c4c3oc3nc(C(C)(C)C)ccc34)nc3ccc4ccccc4c32)c(C)c1
InChIInChI=1S/C36H33N3O/c1-20-18-22(3)31(23(4)19-20)39-32-25-11-9-8-10-24(25)13-16-28(32)37-34(39)27-14-12-21(2)30-26-15-17-29(36(5,6)7)38-35(26)40-33(27)30/h8-19H,1-7H3
InChIKeyLMLZVFKAYHOCPF-UHFFFAOYSA-N
XLogP9.67
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.68
LogP ≤ 59.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-methyl-8-[1-(2,4,6-trimethylphenyl)benzo[e]benzimidazol-2-yl]-[1]benzofuro[2,3-b]pyridine?
The IUPAC name of 2-tert-butyl-5-methyl-8-[1-(2,4,6-trimethylphenyl)benzo[e]benzimidazol-2-yl]-[1]benzofuro[2,3-b]pyridine (CID 156668881) is 2-tert-butyl-5-methyl-8-[1-(2,4,6-trimethylphenyl)benzo[e]benzimidazol-2-yl]-[1]benzofuro[2,3-b]pyridine.
What is the SMILES notation for 2-tert-butyl-5-methyl-8-[1-(2,4,6-trimethylphenyl)benzo[e]benzimidazol-2-yl]-[1]benzofuro[2,3-b]pyridine?
The canonical SMILES for 2-tert-butyl-5-methyl-8-[1-(2,4,6-trimethylphenyl)benzo[e]benzimidazol-2-yl]-[1]benzofuro[2,3-b]pyridine is Cc1cc(C)c(-n2c(-c3ccc(C)c4c3oc3nc(C(C)(C)C)ccc34)nc3ccc4ccccc4c32)c(C)c1.
What is the InChIKey of 2-tert-butyl-5-methyl-8-[1-(2,4,6-trimethylphenyl)benzo[e]benzimidazol-2-yl]-[1]benzofuro[2,3-b]pyridine?
The InChIKey is LMLZVFKAYHOCPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33N3O/c1-20-18-22(3)31(23(4)19-20)39-32-25-11-9-8-10-24(25)13-16-28(32)37-34(39)27-14-12-21(2)30-26-15-17-29(36(5,6)7)38-35(26)40-33(27)30/h8-19H,1-7H3.
What are the key properties of 2-tert-butyl-5-methyl-8-[1-(2,4,6-trimethylphenyl)benzo[e]benzimidazol-2-yl]-[1]benzofuro[2,3-b]pyridine?
2-tert-butyl-5-methyl-8-[1-(2,4,6-trimethylphenyl)benzo[e]benzimidazol-2-yl]-[1]benzofuro[2,3-b]pyridine has a molecular weight of 523.68 g/mol, XLogP of 9.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-methyl-8-[1-(2,4,6-trimethylphenyl)benzo[e]benzimidazol-2-yl]-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 156668881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).