2-[4-bromo-1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-4,6-ditert-butylphenol

C33H41BrN2O — CID 139269892

IUPAC2-[4-bromo-1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-4,6-ditert-butylphenol
SMILESCC(C)c1cccc(C(C)C)c1-n1c(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)nc2c(Br)cccc21
InChIInChI=1S/C33H41BrN2O/c1-19(2)22-13-11-14-23(20(3)4)29(22)36-27-16-12-15-26(34)28(27)35-31(36)24-17-21(32(5,6)7)18-25(30(24)37)33(8,9)10/h11-20,37H,1-10H3
InChIKeyFWCJBWJACZVALV-UHFFFAOYSA-N
MW561.61 g/mol
LogP10.00
Rot. Bonds4

About 2-[4-bromo-1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-4,6-ditert-butylphenol

2-[4-bromo-1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-4,6-ditert-butylphenol (PubChem CID 139269892) has the molecular formula C33H41BrN2O and a molecular weight of 561.61 g/mol. Its IUPAC name is 2-[4-bromo-1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-4,6-ditert-butylphenol.

Molecular Properties

Compound Name2-[4-bromo-1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-4,6-ditert-butylphenol
PubChem CID139269892
Molecular FormulaC33H41BrN2O
Molecular Weight561.61 g/mol
Exact Mass560.24
IUPAC Name2-[4-bromo-1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-4,6-ditert-butylphenol
SMILESCC(C)c1cccc(C(C)C)c1-n1c(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)nc2c(Br)cccc21
InChIInChI=1S/C33H41BrN2O/c1-19(2)22-13-11-14-23(20(3)4)29(22)36-27-16-12-15-26(34)28(27)35-31(36)24-17-21(32(5,6)7)18-25(30(24)37)33(8,9)10/h11-20,37H,1-10H3
InChIKeyFWCJBWJACZVALV-UHFFFAOYSA-N
XLogP10.00
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.61
LogP ≤ 510.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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-[4-(3-tert-butyl-5-isoquinolin-1-ylphenyl)-1-(2-phenyl-6-propan-2-ylphenyl)benzimidazol-2-yl]phenol
CID 140831980
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-tert-butyl-6-[4-(3-tert-butyl-5-pyridin-2-ylbenzene-6-id-1-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenol;4-tert-butyl-2-[4-(3-tert-butyl-5-pyridin-2-ylbenzene-6-id-1-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenol;2-[4-(3-tert-butyl-5-pyridin-2-ylbenzene-6-id-1-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenol;2,4-ditert-butyl-6-[4-(3-tert-butyl-5-pyridin-2-ylbenzene-6-id-1-yl)-1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenol;2,4-ditert-butyl-6-[4-(3-tert-butyl-5-pyridin-2-ylbenzene-6-id-1-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenol;platinum
CID 158800936
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
2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenyl-6-propan-2-ylphenyl)-4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)benzene-6-id-1-yl]benzimidazol-2-yl]phenol;platinum
CID 171752442
2,4-ditert-butyl-6-[4-(19-oxa-3,10-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.020,25]octacosa-1(17),2,4,6,8,11,13,15,18(26),20,22,24,27-tridecaen-5-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenol
CID 177294072
2,4-ditert-butyl-6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-4-(10,17,23-triazanonacyclo[21.10.1.02,22.03,19.04,9.010,18.011,16.024,29.030,34]tetratriaconta-1(33),2(22),3(19),4,6,8,11,13,15,17,20,24,26,28,30(34),31-hexadecaen-15-yl)benzimidazol-2-yl]phenol
CID 177294196
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-[3-[2,6-di(propan-2-yl)phenyl]-7-[3-phenyl-5-(5-trimethylsilyl-2-pyridinyl)phenyl]imidazo[4,5-b]pyridin-2-yl]phenol
CID 140864969
2,4-ditert-butyl-6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-4-[3-(4-phenylphenyl)-5-(4-phenyl-2-pyridinyl)benzene-6-id-1-yl]benzimidazol-2-yl]phenol;2,4-ditert-butyl-6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-4-[3-phenyl-5-(4-phenyl-2-pyridinyl)benzene-6-id-1-yl]benzimidazol-2-yl]phenol;2,4-ditert-butyl-6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-4-[3-(4-phenyl-2-pyridinyl)benzene-2-id-1-yl]benzimidazol-2-yl]phenol;2,4-ditert-butyl-6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-4-(3-phenyl-5-pyridin-2-ylbenzene-6-id-1-yl)benzimidazol-2-yl]phenol;platinum
CID 158684991
2,4-ditert-butyl-6-[3-[2,6-di(propan-2-yl)phenyl]-7-[3-phenyl-5-(4-phenyl-5-trimethylsilyl-2-pyridinyl)phenyl]imidazo[4,5-b]pyridin-2-yl]phenol
CID 140865317

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-4,6-ditert-butylphenol?
The IUPAC name of 2-[4-bromo-1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-4,6-ditert-butylphenol (CID 139269892) is 2-[4-bromo-1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-4,6-ditert-butylphenol.
What is the SMILES notation for 2-[4-bromo-1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-4,6-ditert-butylphenol?
The canonical SMILES for 2-[4-bromo-1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-4,6-ditert-butylphenol is CC(C)c1cccc(C(C)C)c1-n1c(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)nc2c(Br)cccc21.
What is the InChIKey of 2-[4-bromo-1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-4,6-ditert-butylphenol?
The InChIKey is FWCJBWJACZVALV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41BrN2O/c1-19(2)22-13-11-14-23(20(3)4)29(22)36-27-16-12-15-26(34)28(27)35-31(36)24-17-21(32(5,6)7)18-25(30(24)37)33(8,9)10/h11-20,37H,1-10H3.
What are the key properties of 2-[4-bromo-1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-4,6-ditert-butylphenol?
2-[4-bromo-1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-4,6-ditert-butylphenol has a molecular weight of 561.61 g/mol, XLogP of 10.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-4,6-ditert-butylphenol is sourced from PubChem (CID 139269892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).