2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-(9-phenylpyrido[3,4-b]indol-1-yl)phenyl]benzimidazol-2-yl]phenol

C52H40N4O — CID 162783255

IUPAC2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-(9-phenylpyrido[3,4-b]indol-1-yl)phenyl]benzimidazol-2-yl]phenol
SMILESCC(C)(C)c1ccc(-n2c(-c3ccccc3O)nc3c(-c4cccc(-c5nccc6c7ccccc7n(-c7ccccc7)c56)c4)cccc32)c(-c2ccccc2)c1
InChIInChI=1S/C52H40N4O/c1-52(2,3)37-28-29-45(43(33-37)34-16-6-4-7-17-34)56-46-26-15-24-39(49(46)54-51(56)42-23-11-13-27-47(42)57)35-18-14-19-36(32-35)48-50-41(30-31-53-48)40-22-10-12-25-44(40)55(50)38-20-8-5-9-21-38/h4-33,57H,1-3H3
InChIKeyTYGHQYZLNMKKQL-UHFFFAOYSA-N
MW736.92 g/mol
LogP13.19
Rot. Bonds6

About 2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-(9-phenylpyrido[3,4-b]indol-1-yl)phenyl]benzimidazol-2-yl]phenol

2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-(9-phenylpyrido[3,4-b]indol-1-yl)phenyl]benzimidazol-2-yl]phenol (PubChem CID 162783255) has the molecular formula C52H40N4O and a molecular weight of 736.92 g/mol. Its IUPAC name is 2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-(9-phenylpyrido[3,4-b]indol-1-yl)phenyl]benzimidazol-2-yl]phenol.

Molecular Properties

Compound Name2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-(9-phenylpyrido[3,4-b]indol-1-yl)phenyl]benzimidazol-2-yl]phenol
PubChem CID162783255
Molecular FormulaC52H40N4O
Molecular Weight736.92 g/mol
Exact Mass736.32
IUPAC Name2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-(9-phenylpyrido[3,4-b]indol-1-yl)phenyl]benzimidazol-2-yl]phenol
SMILESCC(C)(C)c1ccc(-n2c(-c3ccccc3O)nc3c(-c4cccc(-c5nccc6c7ccccc7n(-c7ccccc7)c56)c4)cccc32)c(-c2ccccc2)c1
InChIInChI=1S/C52H40N4O/c1-52(2,3)37-28-29-45(43(33-37)34-16-6-4-7-17-34)56-46-26-15-24-39(49(46)54-51(56)42-23-11-13-27-47(42)57)35-18-14-19-36(32-35)48-50-41(30-31-53-48)40-22-10-12-25-44(40)55(50)38-20-8-5-9-21-38/h4-33,57H,1-3H3
InChIKeyTYGHQYZLNMKKQL-UHFFFAOYSA-N
XLogP13.19
TPSA55.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.92
LogP ≤ 513.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-tert-butyl-5-(5-phenylpyrido[4,3-b]indol-3-yl)phenyl]benzimidazol-2-yl]phenol
CID 162783113
2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-[6-[3-[1-(4-tert-butyl-2-phenylphenyl)-2-(2-hydroxyphenyl)benzimidazol-4-yl]phenyl]pyrimidin-4-yl]phenyl]benzimidazol-2-yl]phenol
CID 176622942
2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-(5,5-dimethylindeno[1,2-c]pyridin-1-yl)phenyl]benzimidazol-2-yl]phenol
CID 162784287
2-[4-[3-tert-butyl-5-[4-(4-methylphenyl)-2-pyridinyl]phenyl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]phenol
CID 153476201
4-tert-butyl-2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol
CID 176593352
2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-(5-phenylpyrido[4,3-b]indol-3-yl)phenyl]benzimidazol-2-yl]phenol
CID 162784151
2-[4-(18-tert-butyl-26-oxa-6,14-diazaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2,4,6,8(13),9,11,15(20),16,18,21(25),22-dodecaen-10-yl)-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]phenol
CID 164734249
2,4-ditert-butyl-6-[1-(9-phenylcarbazol-1-yl)-4-[3-[4-(9-phenylcarbazol-1-yl)-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol
CID 177093879
2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-tert-butyl-5-[4-(2,3,5,6-tetradeuterio-4-methylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol
CID 163891483
2-[4-[3-tert-butyl-5-[4-[4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]phenol
CID 153479027
2-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]phenol
CID 153479407
4-tert-butyl-2-[4-[3-tert-butyl-5-[4-[4-(1,1-diphenylethyl)phenyl]-2-pyridinyl]phenyl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]phenol
CID 164713454

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-(9-phenylpyrido[3,4-b]indol-1-yl)phenyl]benzimidazol-2-yl]phenol?
The IUPAC name of 2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-(9-phenylpyrido[3,4-b]indol-1-yl)phenyl]benzimidazol-2-yl]phenol (CID 162783255) is 2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-(9-phenylpyrido[3,4-b]indol-1-yl)phenyl]benzimidazol-2-yl]phenol.
What is the SMILES notation for 2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-(9-phenylpyrido[3,4-b]indol-1-yl)phenyl]benzimidazol-2-yl]phenol?
The canonical SMILES for 2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-(9-phenylpyrido[3,4-b]indol-1-yl)phenyl]benzimidazol-2-yl]phenol is CC(C)(C)c1ccc(-n2c(-c3ccccc3O)nc3c(-c4cccc(-c5nccc6c7ccccc7n(-c7ccccc7)c56)c4)cccc32)c(-c2ccccc2)c1.
What is the InChIKey of 2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-(9-phenylpyrido[3,4-b]indol-1-yl)phenyl]benzimidazol-2-yl]phenol?
The InChIKey is TYGHQYZLNMKKQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H40N4O/c1-52(2,3)37-28-29-45(43(33-37)34-16-6-4-7-17-34)56-46-26-15-24-39(49(46)54-51(56)42-23-11-13-27-47(42)57)35-18-14-19-36(32-35)48-50-41(30-31-53-48)40-22-10-12-25-44(40)55(50)38-20-8-5-9-21-38/h4-33,57H,1-3H3.
What are the key properties of 2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-(9-phenylpyrido[3,4-b]indol-1-yl)phenyl]benzimidazol-2-yl]phenol?
2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-(9-phenylpyrido[3,4-b]indol-1-yl)phenyl]benzimidazol-2-yl]phenol has a molecular weight of 736.92 g/mol, XLogP of 13.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-(9-phenylpyrido[3,4-b]indol-1-yl)phenyl]benzimidazol-2-yl]phenol is sourced from PubChem (CID 162783255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).