11-[4-(5-tert-butyl-2-pyridinyl)dibenzofuran-2-yl]-5,5,6,6-tetramethylbenzimidazolo[2,1-a]isoquinolin-1-ol

C40H37N3O2 — CID 162493985

IUPAC11-[4-(5-tert-butyl-2-pyridinyl)dibenzofuran-2-yl]-5,5,6,6-tetramethylbenzimidazolo[2,1-a]isoquinolin-1-ol
SMILESCC(C)(C)c1ccc(-c2cc(-c3cccc4c3nc3n4C(C)(C)C(C)(C)c4cccc(O)c4-3)cc3c2oc2ccccc23)nc1
InChIInChI=1S/C40H37N3O2/c1-38(2,3)24-18-19-30(41-22-24)28-21-23(20-27-26-12-8-9-17-33(26)45-36(27)28)25-13-10-15-31-35(25)42-37-34-29(14-11-16-32(34)44)39(4,5)40(6,7)43(31)37/h8-22,44H,1-7H3
InChIKeyDPLLBUYCUPTCBD-UHFFFAOYSA-N
MW591.76 g/mol
LogP10.36
Rot. Bonds2

About 11-[4-(5-tert-butyl-2-pyridinyl)dibenzofuran-2-yl]-5,5,6,6-tetramethylbenzimidazolo[2,1-a]isoquinolin-1-ol

11-[4-(5-tert-butyl-2-pyridinyl)dibenzofuran-2-yl]-5,5,6,6-tetramethylbenzimidazolo[2,1-a]isoquinolin-1-ol (PubChem CID 162493985) has the molecular formula C40H37N3O2 and a molecular weight of 591.76 g/mol. Its IUPAC name is 11-[4-(5-tert-butyl-2-pyridinyl)dibenzofuran-2-yl]-5,5,6,6-tetramethylbenzimidazolo[2,1-a]isoquinolin-1-ol.

Molecular Properties

Compound Name11-[4-(5-tert-butyl-2-pyridinyl)dibenzofuran-2-yl]-5,5,6,6-tetramethylbenzimidazolo[2,1-a]isoquinolin-1-ol
PubChem CID162493985
Molecular FormulaC40H37N3O2
Molecular Weight591.76 g/mol
Exact Mass591.29
IUPAC Name11-[4-(5-tert-butyl-2-pyridinyl)dibenzofuran-2-yl]-5,5,6,6-tetramethylbenzimidazolo[2,1-a]isoquinolin-1-ol
SMILESCC(C)(C)c1ccc(-c2cc(-c3cccc4c3nc3n4C(C)(C)C(C)(C)c4cccc(O)c4-3)cc3c2oc2ccccc23)nc1
InChIInChI=1S/C40H37N3O2/c1-38(2,3)24-18-19-30(41-22-24)28-21-23(20-27-26-12-8-9-17-33(26)45-36(27)28)25-13-10-15-31-35(25)42-37-34-29(14-11-16-32(34)44)39(4,5)40(6,7)43(31)37/h8-22,44H,1-7H3
InChIKeyDPLLBUYCUPTCBD-UHFFFAOYSA-N
XLogP10.36
TPSA64.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.76
LogP ≤ 510.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(4-isoquinolin-3-yldibenzofuran-2-yl)-1-methylbenzimidazol-2-yl]phenol
CID 171420101
2-[1-naphthalen-1-yl-4-[4-(5-trimethylsilyl-2-pyridinyl)dibenzofuran-2-yl]benzimidazol-2-yl]phenol
CID 140832986
5-tert-butyl-2-dibenzofuran-4-ylpyridine
CID 176637514
2,4-ditert-butyl-6-[1-methyl-4-[2-(5-trimethylsilyl-2-pyridinyl)dibenzofuran-4-yl]benzimidazol-2-yl]phenol
CID 140832469
2,4-ditert-butyl-6-[1-methyl-4-[4-(5,6,7,8-tetrahydroquinolin-2-yl)dibenzofuran-2-yl]benzimidazol-2-yl]phenol
CID 140833031
2-[1-phenyl-4-[4-[4-[4-(2-phenylpropan-2-yl)phenyl]-2-pyridinyl]dibenzofuran-2-yl]benzimidazol-2-yl]phenol
CID 162783143
2-[1-(2,6-dimethylphenyl)-4-[4-(2,6-diphenylphenyl)dibenzofuran-2-yl]benzimidazol-2-yl]-5,6-dihydrobenzo[h]quinolin-10-ol
CID 171734333
5-(2-methylpropyl)-2-[6-(2-methylpropyl)-1-naphthalen-1-yl-4-[4-(5-trimethylsilyl-2-pyridinyl)dibenzofuran-2-yl]benzimidazol-2-yl]phenol
CID 140833103
2-[4-[1-[2-(3-tert-butylphenyl)-6-(3-tert-butyl-5-phenylphenyl)phenyl]dibenzofuran-3-yl]-1-(2,6-dimethylphenyl)benzimidazol-2-yl]-5,6-dihydrobenzo[h]quinolin-10-ol
CID 171734170
2-[1-methyl-4-[2-[4-(2-methylpropyl)-2-pyridinyl]dibenzofuran-4-yl]benzimidazol-2-yl]phenol
CID 140833006
2,4-ditert-butyl-6-[1-methyl-4-[2-[4-(2-methylpropyl)-2-pyridinyl]dibenzofuran-4-yl]benzimidazol-2-yl]phenol
CID 140832052
2-[4-(4-isoquinolin-3-yldibenzofuran-2-yl)-1-methylimidazol-2-yl]phenol
CID 171420164

Frequently Asked Questions

What is the IUPAC name of 11-[4-(5-tert-butyl-2-pyridinyl)dibenzofuran-2-yl]-5,5,6,6-tetramethylbenzimidazolo[2,1-a]isoquinolin-1-ol?
The IUPAC name of 11-[4-(5-tert-butyl-2-pyridinyl)dibenzofuran-2-yl]-5,5,6,6-tetramethylbenzimidazolo[2,1-a]isoquinolin-1-ol (CID 162493985) is 11-[4-(5-tert-butyl-2-pyridinyl)dibenzofuran-2-yl]-5,5,6,6-tetramethylbenzimidazolo[2,1-a]isoquinolin-1-ol.
What is the SMILES notation for 11-[4-(5-tert-butyl-2-pyridinyl)dibenzofuran-2-yl]-5,5,6,6-tetramethylbenzimidazolo[2,1-a]isoquinolin-1-ol?
The canonical SMILES for 11-[4-(5-tert-butyl-2-pyridinyl)dibenzofuran-2-yl]-5,5,6,6-tetramethylbenzimidazolo[2,1-a]isoquinolin-1-ol is CC(C)(C)c1ccc(-c2cc(-c3cccc4c3nc3n4C(C)(C)C(C)(C)c4cccc(O)c4-3)cc3c2oc2ccccc23)nc1.
What is the InChIKey of 11-[4-(5-tert-butyl-2-pyridinyl)dibenzofuran-2-yl]-5,5,6,6-tetramethylbenzimidazolo[2,1-a]isoquinolin-1-ol?
The InChIKey is DPLLBUYCUPTCBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H37N3O2/c1-38(2,3)24-18-19-30(41-22-24)28-21-23(20-27-26-12-8-9-17-33(26)45-36(27)28)25-13-10-15-31-35(25)42-37-34-29(14-11-16-32(34)44)39(4,5)40(6,7)43(31)37/h8-22,44H,1-7H3.
What are the key properties of 11-[4-(5-tert-butyl-2-pyridinyl)dibenzofuran-2-yl]-5,5,6,6-tetramethylbenzimidazolo[2,1-a]isoquinolin-1-ol?
11-[4-(5-tert-butyl-2-pyridinyl)dibenzofuran-2-yl]-5,5,6,6-tetramethylbenzimidazolo[2,1-a]isoquinolin-1-ol has a molecular weight of 591.76 g/mol, XLogP of 10.36, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[4-(5-tert-butyl-2-pyridinyl)dibenzofuran-2-yl]-5,5,6,6-tetramethylbenzimidazolo[2,1-a]isoquinolin-1-ol is sourced from PubChem (CID 162493985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).