4-[4-[3-tert-butyl-5-(4-prop-1-en-2-yl-2-pyridinyl)phenyl]-1-(3,5-ditert-butylphenyl)benzimidazol-2-yl]pyridin-3-ol

C44H48N4O — CID 177094231

IUPAC4-[4-[3-tert-butyl-5-(4-prop-1-en-2-yl-2-pyridinyl)phenyl]-1-(3,5-ditert-butylphenyl)benzimidazol-2-yl]pyridin-3-ol
SMILESC=C(C)c1ccnc(-c2cc(-c3cccc4c3nc(-c3ccncc3O)n4-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc(C(C)(C)C)c2)c1
InChIInChI=1S/C44H48N4O/c1-27(2)28-15-18-46-37(22-28)30-19-29(20-31(21-30)42(3,4)5)35-13-12-14-38-40(35)47-41(36-16-17-45-26-39(36)49)48(38)34-24-32(43(6,7)8)23-33(25-34)44(9,10)11/h12-26,49H,1H2,2-11H3
InChIKeyRWKFBNLYRXAIAT-UHFFFAOYSA-N
MW648.90 g/mol
LogP11.45
Rot. Bonds5

About 4-[4-[3-tert-butyl-5-(4-prop-1-en-2-yl-2-pyridinyl)phenyl]-1-(3,5-ditert-butylphenyl)benzimidazol-2-yl]pyridin-3-ol

4-[4-[3-tert-butyl-5-(4-prop-1-en-2-yl-2-pyridinyl)phenyl]-1-(3,5-ditert-butylphenyl)benzimidazol-2-yl]pyridin-3-ol (PubChem CID 177094231) has the molecular formula C44H48N4O and a molecular weight of 648.90 g/mol. Its IUPAC name is 4-[4-[3-tert-butyl-5-(4-prop-1-en-2-yl-2-pyridinyl)phenyl]-1-(3,5-ditert-butylphenyl)benzimidazol-2-yl]pyridin-3-ol.

Molecular Properties

Compound Name4-[4-[3-tert-butyl-5-(4-prop-1-en-2-yl-2-pyridinyl)phenyl]-1-(3,5-ditert-butylphenyl)benzimidazol-2-yl]pyridin-3-ol
PubChem CID177094231
Molecular FormulaC44H48N4O
Molecular Weight648.90 g/mol
Exact Mass648.38
IUPAC Name4-[4-[3-tert-butyl-5-(4-prop-1-en-2-yl-2-pyridinyl)phenyl]-1-(3,5-ditert-butylphenyl)benzimidazol-2-yl]pyridin-3-ol
SMILESC=C(C)c1ccnc(-c2cc(-c3cccc4c3nc(-c3ccncc3O)n4-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc(C(C)(C)C)c2)c1
InChIInChI=1S/C44H48N4O/c1-27(2)28-15-18-46-37(22-28)30-19-29(20-31(21-30)42(3,4)5)35-13-12-14-38-40(35)47-41(36-16-17-45-26-39(36)49)48(38)34-24-32(43(6,7)8)23-33(25-34)44(9,10)11/h12-26,49H,1H2,2-11H3
InChIKeyRWKFBNLYRXAIAT-UHFFFAOYSA-N
XLogP11.45
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.90
LogP ≤ 511.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[4-[3-tert-butyl-5-(4-prop-1-en-2-yl-2-pyridinyl)phenyl]-1-(3,5-ditert-butylphenyl)benzimidazol-2-yl]pyridin-3-ol with MolForge

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Launch Full Analysis

Related Compounds

4-[4-[3-tert-butyl-5-(4-prop-1-en-2-yl-2-pyridinyl)benzene-6-id-1-yl]-1-(3,5-ditert-butylphenyl)benzimidazol-2-yl]pyridin-3-ol;platinum
CID 177094230
2-[4-[3-tert-butyl-5-(4-prop-1-en-2-yl-2-pyridinyl)phenyl]-1-(3,5-ditert-butylphenyl)benzimidazol-2-yl]-5-isocyanophenol
CID 177094158
4-[4-[3-tert-butyl-5-[4-(9H-carbazol-1-yl)-2-pyridinyl]phenyl]-1-(3,5-ditert-butylphenyl)benzimidazol-2-yl]pyridin-3-ol
CID 177094124
2-[4-[3-tert-butyl-5-(4-methyl-2-pyridinyl)phenyl]-1-phenylbenzimidazol-2-yl]phenol
CID 177094142
4-[4-[3-(3,5-ditert-butylphenyl)-5-pyridin-2-ylphenyl]-1-methylbenzimidazol-2-yl]pyridin-3-ol
CID 140864701
2-[4-[3-tert-butyl-5-(4-methyl-2-pyridinyl)phenyl]-1-(3,5-ditert-butylphenyl)benzimidazol-2-yl]-4-fluorophenol
CID 177094174
2-[4-[3-tert-butyl-5-[4-[9-(3,5-dipyridin-2-ylphenyl)carbazol-1-yl]-2-pyridinyl]phenyl]-1-(3,5-ditert-butylphenyl)benzimidazol-2-yl]phenol
CID 177093698
2-[4-[3-tert-butyl-5-[4-[9-(3,5-diphenylphenyl)carbazol-4-yl]-2-pyridinyl]phenyl]-1-(3,5-ditert-butylphenyl)benzimidazol-2-yl]phenol
CID 177093805
2-[4-[3-[4-[9-[3,5-bis(4-tert-butylphenyl)phenyl]carbazol-2-yl]-2-pyridinyl]-5-tert-butylphenyl]-1-(3,5-ditert-butylphenyl)benzimidazol-2-yl]phenol
CID 177093914
2-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-(3,4-dimethyl-5-phenylphenyl)benzimidazol-2-yl]phenol
CID 163682700
4-[4-[3-tert-butyl-5-(4-phenyl-5-trimethylsilyl-2-pyridinyl)phenyl]-1-methylbenzimidazol-2-yl]pyridin-3-ol
CID 140865089
2-[4-[3-tert-butyl-5-[4-[9-[4-(N-phenylanilino)phenyl]carbazol-2-yl]-2-pyridinyl]phenyl]-1-(3,5-ditert-butylphenyl)benzimidazol-2-yl]phenol
CID 177093990

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-tert-butyl-5-(4-prop-1-en-2-yl-2-pyridinyl)phenyl]-1-(3,5-ditert-butylphenyl)benzimidazol-2-yl]pyridin-3-ol?
The IUPAC name of 4-[4-[3-tert-butyl-5-(4-prop-1-en-2-yl-2-pyridinyl)phenyl]-1-(3,5-ditert-butylphenyl)benzimidazol-2-yl]pyridin-3-ol (CID 177094231) is 4-[4-[3-tert-butyl-5-(4-prop-1-en-2-yl-2-pyridinyl)phenyl]-1-(3,5-ditert-butylphenyl)benzimidazol-2-yl]pyridin-3-ol.
What is the SMILES notation for 4-[4-[3-tert-butyl-5-(4-prop-1-en-2-yl-2-pyridinyl)phenyl]-1-(3,5-ditert-butylphenyl)benzimidazol-2-yl]pyridin-3-ol?
The canonical SMILES for 4-[4-[3-tert-butyl-5-(4-prop-1-en-2-yl-2-pyridinyl)phenyl]-1-(3,5-ditert-butylphenyl)benzimidazol-2-yl]pyridin-3-ol is C=C(C)c1ccnc(-c2cc(-c3cccc4c3nc(-c3ccncc3O)n4-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc(C(C)(C)C)c2)c1.
What is the InChIKey of 4-[4-[3-tert-butyl-5-(4-prop-1-en-2-yl-2-pyridinyl)phenyl]-1-(3,5-ditert-butylphenyl)benzimidazol-2-yl]pyridin-3-ol?
The InChIKey is RWKFBNLYRXAIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H48N4O/c1-27(2)28-15-18-46-37(22-28)30-19-29(20-31(21-30)42(3,4)5)35-13-12-14-38-40(35)47-41(36-16-17-45-26-39(36)49)48(38)34-24-32(43(6,7)8)23-33(25-34)44(9,10)11/h12-26,49H,1H2,2-11H3.
What are the key properties of 4-[4-[3-tert-butyl-5-(4-prop-1-en-2-yl-2-pyridinyl)phenyl]-1-(3,5-ditert-butylphenyl)benzimidazol-2-yl]pyridin-3-ol?
4-[4-[3-tert-butyl-5-(4-prop-1-en-2-yl-2-pyridinyl)phenyl]-1-(3,5-ditert-butylphenyl)benzimidazol-2-yl]pyridin-3-ol has a molecular weight of 648.90 g/mol, XLogP of 11.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-tert-butyl-5-(4-prop-1-en-2-yl-2-pyridinyl)phenyl]-1-(3,5-ditert-butylphenyl)benzimidazol-2-yl]pyridin-3-ol is sourced from PubChem (CID 177094231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).