2-[3-[3-[2-(4-tert-butylphenyl)-3-methylphenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole

C51H48N4O — CID 155651137

IUPAC2-[3-[3-[2-(4-tert-butylphenyl)-3-methylphenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
SMILESCc1cccc(N2CN(c3cccc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3ccccc32)c1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C51H48N4O/c1-34-14-12-21-46(49(34)35-22-24-36(25-23-35)50(2,3)4)54-33-53(44-19-10-11-20-45(44)54)38-15-13-16-39(31-38)56-40-26-27-42-41-17-8-9-18-43(41)55(47(42)32-40)48-30-37(28-29-52-48)51(5,6)7/h8-32H,33H2,1-7H3
InChIKeySIVSYLHTLNIOCB-UHFFFAOYSA-N
MW732.97 g/mol
LogP13.79
Rot. Bonds6

About 2-[3-[3-[2-(4-tert-butylphenyl)-3-methylphenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole

2-[3-[3-[2-(4-tert-butylphenyl)-3-methylphenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole (PubChem CID 155651137) has the molecular formula C51H48N4O and a molecular weight of 732.97 g/mol. Its IUPAC name is 2-[3-[3-[2-(4-tert-butylphenyl)-3-methylphenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole.

Molecular Properties

Compound Name2-[3-[3-[2-(4-tert-butylphenyl)-3-methylphenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
PubChem CID155651137
Molecular FormulaC51H48N4O
Molecular Weight732.97 g/mol
Exact Mass732.38
IUPAC Name2-[3-[3-[2-(4-tert-butylphenyl)-3-methylphenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
SMILESCc1cccc(N2CN(c3cccc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3ccccc32)c1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C51H48N4O/c1-34-14-12-21-46(49(34)35-22-24-36(25-23-35)50(2,3)4)54-33-53(44-19-10-11-20-45(44)54)38-15-13-16-39(31-38)56-40-26-27-42-41-17-8-9-18-43(41)55(47(42)32-40)48-30-37(28-29-52-48)51(5,6)7/h8-32H,33H2,1-7H3
InChIKeySIVSYLHTLNIOCB-UHFFFAOYSA-N
XLogP13.79
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.97
LogP ≤ 513.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-dimethyl-2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole
CID 153490598
9-(4-tert-butyl-2-pyridinyl)-2-[3-(3-phenanthren-2-yl-2H-benzimidazol-1-yl)phenoxy]carbazole
CID 176782620
2-[3-[3-(3-tert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-[4-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-2-pyridinyl]carbazole
CID 159074989
2-tert-butyl-9-(4-tert-butyl-2-pyridinyl)-7-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole
CID 155652676
2-[3-[3-[3,5-bis(2-phenylpropan-2-yl)phenyl]-2H-benzimidazol-1-yl]-5-(2,6-dimethylphenyl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 155651546
2-[3-[3-[4,6-bis(2,4,6-trimethylphenyl)-1,3,5-triazin-2-yl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 176782429
5-(4-tert-butyl-2-pyridinyl)-11-phenyl-3-[3-[3-(2,4,6-trimethylphenyl)-2H-benzimidazol-1-yl]phenoxy]indolo[3,2-b]carbazole
CID 176782965
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(dideuteriomethyl)-2H-benzimidazol-1-yl]phenoxy]carbazole
CID 176635688
2-[3-[1-(4-tert-butyl-2,6-dimethylphenyl)-2H-imidazo[4,5-c]pyridin-3-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 176782231
9-(4-tert-butyl-2-pyridinyl)-2-[3-(3-dibenzofuran-3-yl-2H-benzimidazol-1-yl)phenoxy]carbazole
CID 176783428
9-(4-tert-butyl-2-pyridinyl)-2-[[4-[3-(2,6-dimethylphenyl)-2H-benzimidazol-1-yl]-2-pyridinyl]oxy]carbazole
CID 168848644
9-(4-tert-butyl-2-pyridinyl)-2-[3-[5-tert-butyl-3-[3-(2,3,3-trimethylbutan-2-yl)phenyl]-2H-benzimidazol-1-yl]phenoxy]carbazole
CID 155650892

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[2-(4-tert-butylphenyl)-3-methylphenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?
The IUPAC name of 2-[3-[3-[2-(4-tert-butylphenyl)-3-methylphenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole (CID 155651137) is 2-[3-[3-[2-(4-tert-butylphenyl)-3-methylphenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole.
What is the SMILES notation for 2-[3-[3-[2-(4-tert-butylphenyl)-3-methylphenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?
The canonical SMILES for 2-[3-[3-[2-(4-tert-butylphenyl)-3-methylphenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole is Cc1cccc(N2CN(c3cccc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3ccccc32)c1-c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 2-[3-[3-[2-(4-tert-butylphenyl)-3-methylphenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?
The InChIKey is SIVSYLHTLNIOCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H48N4O/c1-34-14-12-21-46(49(34)35-22-24-36(25-23-35)50(2,3)4)54-33-53(44-19-10-11-20-45(44)54)38-15-13-16-39(31-38)56-40-26-27-42-41-17-8-9-18-43(41)55(47(42)32-40)48-30-37(28-29-52-48)51(5,6)7/h8-32H,33H2,1-7H3.
What are the key properties of 2-[3-[3-[2-(4-tert-butylphenyl)-3-methylphenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?
2-[3-[3-[2-(4-tert-butylphenyl)-3-methylphenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole has a molecular weight of 732.97 g/mol, XLogP of 13.79, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[2-(4-tert-butylphenyl)-3-methylphenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole is sourced from PubChem (CID 155651137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).