3,6-ditert-butyl-1-[4-[3-phenyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-propan-2-ylbenzimidazol-2-yl]-9H-carbazole

C53H50N4 — CID 140934602

IUPAC3,6-ditert-butyl-1-[4-[3-phenyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-propan-2-ylbenzimidazol-2-yl]-9H-carbazole
SMILESCC(C)n1c(-c2cc(C(C)(C)C)cc3c2[nH]c2ccc(C(C)(C)C)cc23)nc2c(-c3cc(-c4ccccc4)cc(-c4cc(-c5ccccc5)ccn4)c3)cccc21
InChIInChI=1S/C53H50N4/c1-33(2)57-48-21-15-20-42(38-26-37(35-18-13-10-14-19-35)27-39(28-38)47-29-36(24-25-54-47)34-16-11-9-12-17-34)50(48)56-51(57)45-32-41(53(6,7)8)31-44-43-30-40(52(3,4)5)22-23-46(43)55-49(44)45/h9-33,55H,1-8H3
InChIKeyXQEJXENKQOWKAF-UHFFFAOYSA-N
MW743.01 g/mol
LogP14.58
Rot. Bonds6

About 3,6-ditert-butyl-1-[4-[3-phenyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-propan-2-ylbenzimidazol-2-yl]-9H-carbazole

3,6-ditert-butyl-1-[4-[3-phenyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-propan-2-ylbenzimidazol-2-yl]-9H-carbazole (PubChem CID 140934602) has the molecular formula C53H50N4 and a molecular weight of 743.01 g/mol. Its IUPAC name is 3,6-ditert-butyl-1-[4-[3-phenyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-propan-2-ylbenzimidazol-2-yl]-9H-carbazole.

Molecular Properties

Compound Name3,6-ditert-butyl-1-[4-[3-phenyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-propan-2-ylbenzimidazol-2-yl]-9H-carbazole
PubChem CID140934602
Molecular FormulaC53H50N4
Molecular Weight743.01 g/mol
Exact Mass742.40
IUPAC Name3,6-ditert-butyl-1-[4-[3-phenyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-propan-2-ylbenzimidazol-2-yl]-9H-carbazole
SMILESCC(C)n1c(-c2cc(C(C)(C)C)cc3c2[nH]c2ccc(C(C)(C)C)cc23)nc2c(-c3cc(-c4ccccc4)cc(-c4cc(-c5ccccc5)ccn4)c3)cccc21
InChIInChI=1S/C53H50N4/c1-33(2)57-48-21-15-20-42(38-26-37(35-18-13-10-14-19-35)27-39(28-38)47-29-36(24-25-54-47)34-16-11-9-12-17-34)50(48)56-51(57)45-32-41(53(6,7)8)31-44-43-30-40(52(3,4)5)22-23-46(43)55-49(44)45/h9-33,55H,1-8H3
InChIKeyXQEJXENKQOWKAF-UHFFFAOYSA-N
XLogP14.58
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.01
LogP ≤ 514.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-tert-butyl-1-[4-[3-(4-tert-butyl-2-pyridinyl)phenyl]-1-phenylbenzimidazol-2-yl]-9H-carbazole
CID 140934417
3,6-ditert-butyl-1-[1-tert-butyl-4-(3-isoquinolin-3-ylphenyl)benzimidazol-2-yl]-9H-carbazole
CID 140934271
1-[4-[3-(4-tert-butyl-2-pyridinyl)phenyl]-1-methylbenzimidazol-2-yl]-9H-carbazole
CID 140934236
1-[3-[2-(3,6-ditert-butyl-9H-carbazol-1-yl)-1-naphthalen-1-ylbenzimidazol-4-yl]-5-phenylphenyl]-[1]benzofuro[2,3-c]pyridine
CID 140934313
1-[3-[2-(3,6-ditert-butyl-9H-carbazol-1-yl)-1-methylbenzimidazol-4-yl]phenyl]-[1]benzofuro[2,3-c]pyridine
CID 140934467
1-[3-[2-(3,6-ditert-butyl-9H-carbazol-1-yl)-1-phenylbenzimidazol-4-yl]phenyl]-[1]benzofuro[2,3-c]pyridine
CID 140934309
1-[3-[1-tert-butyl-2-(3,6-ditert-butyl-9H-carbazol-1-yl)benzimidazol-4-yl]phenyl]-[1]benzofuro[2,3-c]pyridine
CID 140934401
1-[3-[2-(3,6-ditert-butyl-9H-carbazol-1-yl)-1-(2-phenylphenyl)benzimidazol-4-yl]phenyl]-[1]benzofuro[2,3-c]pyridine
CID 140934600
4-tert-butyl-2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-phenyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]-6-methylphenol
CID 163783547
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-(2,6-diphenylphenyl)-4-[3-(4-phenylphenyl)-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol
CID 140832886
2-[4-[3-[4-[3,5-bis[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]-5-phenylphenyl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]-6-tert-butylphenol
CID 176593323

Frequently Asked Questions

What is the IUPAC name of 3,6-ditert-butyl-1-[4-[3-phenyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-propan-2-ylbenzimidazol-2-yl]-9H-carbazole?
The IUPAC name of 3,6-ditert-butyl-1-[4-[3-phenyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-propan-2-ylbenzimidazol-2-yl]-9H-carbazole (CID 140934602) is 3,6-ditert-butyl-1-[4-[3-phenyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-propan-2-ylbenzimidazol-2-yl]-9H-carbazole.
What is the SMILES notation for 3,6-ditert-butyl-1-[4-[3-phenyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-propan-2-ylbenzimidazol-2-yl]-9H-carbazole?
The canonical SMILES for 3,6-ditert-butyl-1-[4-[3-phenyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-propan-2-ylbenzimidazol-2-yl]-9H-carbazole is CC(C)n1c(-c2cc(C(C)(C)C)cc3c2[nH]c2ccc(C(C)(C)C)cc23)nc2c(-c3cc(-c4ccccc4)cc(-c4cc(-c5ccccc5)ccn4)c3)cccc21.
What is the InChIKey of 3,6-ditert-butyl-1-[4-[3-phenyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-propan-2-ylbenzimidazol-2-yl]-9H-carbazole?
The InChIKey is XQEJXENKQOWKAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H50N4/c1-33(2)57-48-21-15-20-42(38-26-37(35-18-13-10-14-19-35)27-39(28-38)47-29-36(24-25-54-47)34-16-11-9-12-17-34)50(48)56-51(57)45-32-41(53(6,7)8)31-44-43-30-40(52(3,4)5)22-23-46(43)55-49(44)45/h9-33,55H,1-8H3.
What are the key properties of 3,6-ditert-butyl-1-[4-[3-phenyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-propan-2-ylbenzimidazol-2-yl]-9H-carbazole?
3,6-ditert-butyl-1-[4-[3-phenyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-propan-2-ylbenzimidazol-2-yl]-9H-carbazole has a molecular weight of 743.01 g/mol, XLogP of 14.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-ditert-butyl-1-[4-[3-phenyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-propan-2-ylbenzimidazol-2-yl]-9H-carbazole is sourced from PubChem (CID 140934602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).