2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-(6-phenylbenzimidazolo[1,2-a]benzimidazol-4-yl)phenyl]imidazol-2-yl]phenol

C50H39N5O — CID 168721298

IUPAC2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-(6-phenylbenzimidazolo[1,2-a]benzimidazol-4-yl)phenyl]imidazol-2-yl]phenol
SMILESCC(C)(C)c1ccc(-n2cc(-c3cccc(-c4cccc5c4nc4n(-c6ccccc6)c6ccccc6n54)c3)nc2-c2ccccc2O)c(-c2ccccc2)c1
InChIInChI=1S/C50H39N5O/c1-50(2,3)36-28-29-42(40(31-36)33-16-6-4-7-17-33)53-32-41(51-48(53)39-22-10-13-27-46(39)56)35-19-14-18-34(30-35)38-23-15-26-45-47(38)52-49-54(37-20-8-5-9-21-37)43-24-11-12-25-44(43)55(45)49/h4-32,56H,1-3H3
InChIKeyJPSSRKUTCPGGSK-UHFFFAOYSA-N
MW725.90 g/mol
LogP12.29
Rot. Bonds6

About 2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-(6-phenylbenzimidazolo[1,2-a]benzimidazol-4-yl)phenyl]imidazol-2-yl]phenol

2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-(6-phenylbenzimidazolo[1,2-a]benzimidazol-4-yl)phenyl]imidazol-2-yl]phenol (PubChem CID 168721298) has the molecular formula C50H39N5O and a molecular weight of 725.90 g/mol. Its IUPAC name is 2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-(6-phenylbenzimidazolo[1,2-a]benzimidazol-4-yl)phenyl]imidazol-2-yl]phenol.

Molecular Properties

Compound Name2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-(6-phenylbenzimidazolo[1,2-a]benzimidazol-4-yl)phenyl]imidazol-2-yl]phenol
PubChem CID168721298
Molecular FormulaC50H39N5O
Molecular Weight725.90 g/mol
Exact Mass725.32
IUPAC Name2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-(6-phenylbenzimidazolo[1,2-a]benzimidazol-4-yl)phenyl]imidazol-2-yl]phenol
SMILESCC(C)(C)c1ccc(-n2cc(-c3cccc(-c4cccc5c4nc4n(-c6ccccc6)c6ccccc6n54)c3)nc2-c2ccccc2O)c(-c2ccccc2)c1
InChIInChI=1S/C50H39N5O/c1-50(2,3)36-28-29-42(40(31-36)33-16-6-4-7-17-33)53-32-41(51-48(53)39-22-10-13-27-46(39)56)35-19-14-18-34(30-35)38-23-15-26-45-47(38)52-49-54(37-20-8-5-9-21-37)43-24-11-12-25-44(43)55(45)49/h4-32,56H,1-3H3
InChIKeyJPSSRKUTCPGGSK-UHFFFAOYSA-N
XLogP12.29
TPSA60.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.90
LogP ≤ 512.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-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-(9-phenylpyrido[3,4-b]indol-1-yl)phenyl]benzimidazol-2-yl]phenol
CID 162783255
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-[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
4-phenyl-6-(3-pyridin-2-ylphenyl)benzimidazolo[1,2-a]benzimidazole
CID 164845252
2-[3-(6-pyridin-2-ylbenzimidazolo[1,2-a]benzimidazol-4-yl)phenyl]phenol
CID 164823466
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-[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-methyl-2-pyridinyl)phenyl]-1-phenylbenzimidazol-2-yl]phenol
CID 177094142
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-(6-phenylbenzimidazolo[1,2-a]benzimidazol-4-yl)phenyl]imidazol-2-yl]phenol?
The IUPAC name of 2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-(6-phenylbenzimidazolo[1,2-a]benzimidazol-4-yl)phenyl]imidazol-2-yl]phenol (CID 168721298) is 2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-(6-phenylbenzimidazolo[1,2-a]benzimidazol-4-yl)phenyl]imidazol-2-yl]phenol.
What is the SMILES notation for 2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-(6-phenylbenzimidazolo[1,2-a]benzimidazol-4-yl)phenyl]imidazol-2-yl]phenol?
The canonical SMILES for 2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-(6-phenylbenzimidazolo[1,2-a]benzimidazol-4-yl)phenyl]imidazol-2-yl]phenol is CC(C)(C)c1ccc(-n2cc(-c3cccc(-c4cccc5c4nc4n(-c6ccccc6)c6ccccc6n54)c3)nc2-c2ccccc2O)c(-c2ccccc2)c1.
What is the InChIKey of 2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-(6-phenylbenzimidazolo[1,2-a]benzimidazol-4-yl)phenyl]imidazol-2-yl]phenol?
The InChIKey is JPSSRKUTCPGGSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H39N5O/c1-50(2,3)36-28-29-42(40(31-36)33-16-6-4-7-17-33)53-32-41(51-48(53)39-22-10-13-27-46(39)56)35-19-14-18-34(30-35)38-23-15-26-45-47(38)52-49-54(37-20-8-5-9-21-37)43-24-11-12-25-44(43)55(45)49/h4-32,56H,1-3H3.
What are the key properties of 2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-(6-phenylbenzimidazolo[1,2-a]benzimidazol-4-yl)phenyl]imidazol-2-yl]phenol?
2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-(6-phenylbenzimidazolo[1,2-a]benzimidazol-4-yl)phenyl]imidazol-2-yl]phenol has a molecular weight of 725.90 g/mol, XLogP of 12.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-(6-phenylbenzimidazolo[1,2-a]benzimidazol-4-yl)phenyl]imidazol-2-yl]phenol is sourced from PubChem (CID 168721298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).