2,4-ditert-butyl-6-[4-(3-tert-butyl-5-isoquinolin-1-ylphenyl)-1-(2-phenyl-6-propan-2-ylphenyl)benzimidazol-2-yl]phenol

C55H57N3O — CID 140831980

IUPAC2,4-ditert-butyl-6-[4-(3-tert-butyl-5-isoquinolin-1-ylphenyl)-1-(2-phenyl-6-propan-2-ylphenyl)benzimidazol-2-yl]phenol
SMILESCC(C)c1cccc(-c2ccccc2)c1-n1c(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)nc2c(-c3cc(-c4nccc5ccccc45)cc(C(C)(C)C)c3)cccc21
InChIInChI=1S/C55H57N3O/c1-34(2)41-23-17-25-44(35-19-13-12-14-20-35)50(41)58-47-26-18-24-43(49(47)57-52(58)45-32-40(54(6,7)8)33-46(51(45)59)55(9,10)11)37-29-38(31-39(30-37)53(3,4)5)48-42-22-16-15-21-36(42)27-28-56-48/h12-34,59H,1-11H3
InChIKeyUBMSNJNLHCQRNA-UHFFFAOYSA-N
MW776.08 g/mol
LogP14.96
Rot. Bonds6

About 2,4-ditert-butyl-6-[4-(3-tert-butyl-5-isoquinolin-1-ylphenyl)-1-(2-phenyl-6-propan-2-ylphenyl)benzimidazol-2-yl]phenol

2,4-ditert-butyl-6-[4-(3-tert-butyl-5-isoquinolin-1-ylphenyl)-1-(2-phenyl-6-propan-2-ylphenyl)benzimidazol-2-yl]phenol (PubChem CID 140831980) has the molecular formula C55H57N3O and a molecular weight of 776.08 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[4-(3-tert-butyl-5-isoquinolin-1-ylphenyl)-1-(2-phenyl-6-propan-2-ylphenyl)benzimidazol-2-yl]phenol.

Molecular Properties

Compound Name2,4-ditert-butyl-6-[4-(3-tert-butyl-5-isoquinolin-1-ylphenyl)-1-(2-phenyl-6-propan-2-ylphenyl)benzimidazol-2-yl]phenol
PubChem CID140831980
Molecular FormulaC55H57N3O
Molecular Weight776.08 g/mol
Exact Mass775.45
IUPAC Name2,4-ditert-butyl-6-[4-(3-tert-butyl-5-isoquinolin-1-ylphenyl)-1-(2-phenyl-6-propan-2-ylphenyl)benzimidazol-2-yl]phenol
SMILESCC(C)c1cccc(-c2ccccc2)c1-n1c(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)nc2c(-c3cc(-c4nccc5ccccc45)cc(C(C)(C)C)c3)cccc21
InChIInChI=1S/C55H57N3O/c1-34(2)41-23-17-25-44(35-19-13-12-14-20-35)50(41)58-47-26-18-24-43(49(47)57-52(58)45-32-40(54(6,7)8)33-46(51(45)59)55(9,10)11)37-29-38(31-39(30-37)53(3,4)5)48-42-22-16-15-21-36(42)27-28-56-48/h12-34,59H,1-11H3
InChIKeyUBMSNJNLHCQRNA-UHFFFAOYSA-N
XLogP14.96
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.08
LogP ≤ 514.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,4-ditert-butyl-6-[1-(2,6-diphenylphenyl)-4-(3-isoquinolin-1-ylphenyl)benzimidazol-2-yl]phenol
CID 140831944
2,4-ditert-butyl-6-[1-[2,6-di(propan-2-yl)phenyl]-4-[3-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol
CID 140831966
2,4-ditert-butyl-6-[1-(2,4-diphenylphenyl)-4-(3-isoquinolin-1-ylphenyl)benzimidazol-2-yl]phenol
CID 140831896
2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-tert-butyl-5-(6-propan-2-ylisoquinolin-1-yl)phenyl]benzimidazol-2-yl]phenol;platinum
CID 175405410
2,4-ditert-butyl-6-[4-(3-isoquinolin-3-ylnaphthalen-1-yl)-1-(2-phenyl-6-propan-2-ylphenyl)benzimidazol-2-yl]phenol
CID 140832677
2,4-ditert-butyl-6-[1-(2,6-diphenylphenyl)-4-[3-(4-phenylphenyl)-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol
CID 140832886
2,4-ditert-butyl-6-[4-[4-(4-tert-butyl-2-pyridinyl)naphthalen-2-yl]-1-(2-phenylnaphthalen-1-yl)benzimidazol-2-yl]phenol
CID 140832364
2,4-ditert-butyl-6-[4-[3-(11-oxa-14-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-13-yl)-5-(2-phenylpropan-2-yl)phenyl]-1-(2-phenylphenyl)benzimidazol-2-yl]phenol
CID 162782855
2,4-ditert-butyl-6-[1-(2-phenylphenyl)-4-[3-phenyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol
CID 140833221
2,4-ditert-butyl-6-[1-(2-phenylphenyl)-4-[3-phenyl-5-[4-(4-propan-2-ylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol
CID 167332447
2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[17-[2,6-di(propan-2-yl)phenyl]-9,14-dioxa-17,19-diazahexacyclo[11.10.0.02,10.03,8.015,23.016,20]tricosa-1(13),2(10),3,5,7,11,15(23),16(20),18,21-decaen-18-yl]phenyl]-1-(2-phenylphenyl)benzimidazol-2-yl]phenol
CID 169309290
2,4-ditert-butyl-6-[7-[3-(3,5-ditert-butylphenyl)-5-pyridin-2-ylphenyl]-3-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-b]pyridin-2-yl]phenol
CID 140864503

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[4-(3-tert-butyl-5-isoquinolin-1-ylphenyl)-1-(2-phenyl-6-propan-2-ylphenyl)benzimidazol-2-yl]phenol?
The IUPAC name of 2,4-ditert-butyl-6-[4-(3-tert-butyl-5-isoquinolin-1-ylphenyl)-1-(2-phenyl-6-propan-2-ylphenyl)benzimidazol-2-yl]phenol (CID 140831980) is 2,4-ditert-butyl-6-[4-(3-tert-butyl-5-isoquinolin-1-ylphenyl)-1-(2-phenyl-6-propan-2-ylphenyl)benzimidazol-2-yl]phenol.
What is the SMILES notation for 2,4-ditert-butyl-6-[4-(3-tert-butyl-5-isoquinolin-1-ylphenyl)-1-(2-phenyl-6-propan-2-ylphenyl)benzimidazol-2-yl]phenol?
The canonical SMILES for 2,4-ditert-butyl-6-[4-(3-tert-butyl-5-isoquinolin-1-ylphenyl)-1-(2-phenyl-6-propan-2-ylphenyl)benzimidazol-2-yl]phenol is CC(C)c1cccc(-c2ccccc2)c1-n1c(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)nc2c(-c3cc(-c4nccc5ccccc45)cc(C(C)(C)C)c3)cccc21.
What is the InChIKey of 2,4-ditert-butyl-6-[4-(3-tert-butyl-5-isoquinolin-1-ylphenyl)-1-(2-phenyl-6-propan-2-ylphenyl)benzimidazol-2-yl]phenol?
The InChIKey is UBMSNJNLHCQRNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H57N3O/c1-34(2)41-23-17-25-44(35-19-13-12-14-20-35)50(41)58-47-26-18-24-43(49(47)57-52(58)45-32-40(54(6,7)8)33-46(51(45)59)55(9,10)11)37-29-38(31-39(30-37)53(3,4)5)48-42-22-16-15-21-36(42)27-28-56-48/h12-34,59H,1-11H3.
What are the key properties of 2,4-ditert-butyl-6-[4-(3-tert-butyl-5-isoquinolin-1-ylphenyl)-1-(2-phenyl-6-propan-2-ylphenyl)benzimidazol-2-yl]phenol?
2,4-ditert-butyl-6-[4-(3-tert-butyl-5-isoquinolin-1-ylphenyl)-1-(2-phenyl-6-propan-2-ylphenyl)benzimidazol-2-yl]phenol has a molecular weight of 776.08 g/mol, XLogP of 14.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-[4-(3-tert-butyl-5-isoquinolin-1-ylphenyl)-1-(2-phenyl-6-propan-2-ylphenyl)benzimidazol-2-yl]phenol is sourced from PubChem (CID 140831980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).