2-tert-butyl-9-(4-tert-butyl-2-pyridinyl)-7-[1-(4-methylphenyl)-2-(3-phenyl-9H-carbazol-1-yl)benzimidazol-4-yl]carbazole

C57H49N5 — CID 176643042

IUPAC2-tert-butyl-9-(4-tert-butyl-2-pyridinyl)-7-[1-(4-methylphenyl)-2-(3-phenyl-9H-carbazol-1-yl)benzimidazol-4-yl]carbazole
SMILESCc1ccc(-n2c(-c3cc(-c4ccccc4)cc4c3[nH]c3ccccc34)nc3c(-c4ccc5c6ccc(C(C)(C)C)cc6n(-c6cc(C(C)(C)C)ccn6)c5c4)cccc32)cc1
InChIInChI=1S/C57H49N5/c1-35-20-24-41(25-21-35)61-49-19-13-17-42(54(49)60-55(61)47-31-38(36-14-9-8-10-15-36)30-46-43-16-11-12-18-48(43)59-53(46)47)37-22-26-44-45-27-23-39(56(2,3)4)33-51(45)62(50(44)32-37)52-34-40(28-29-58-52)57(5,6)7/h8-34,59H,1-7H3
InChIKeyBDHOVCRKVBDYJA-UHFFFAOYSA-N
MW804.05 g/mol
LogP15.06
Rot. Bonds5

About 2-tert-butyl-9-(4-tert-butyl-2-pyridinyl)-7-[1-(4-methylphenyl)-2-(3-phenyl-9H-carbazol-1-yl)benzimidazol-4-yl]carbazole

2-tert-butyl-9-(4-tert-butyl-2-pyridinyl)-7-[1-(4-methylphenyl)-2-(3-phenyl-9H-carbazol-1-yl)benzimidazol-4-yl]carbazole (PubChem CID 176643042) has the molecular formula C57H49N5 and a molecular weight of 804.05 g/mol. Its IUPAC name is 2-tert-butyl-9-(4-tert-butyl-2-pyridinyl)-7-[1-(4-methylphenyl)-2-(3-phenyl-9H-carbazol-1-yl)benzimidazol-4-yl]carbazole.

Molecular Properties

Compound Name2-tert-butyl-9-(4-tert-butyl-2-pyridinyl)-7-[1-(4-methylphenyl)-2-(3-phenyl-9H-carbazol-1-yl)benzimidazol-4-yl]carbazole
PubChem CID176643042
Molecular FormulaC57H49N5
Molecular Weight804.05 g/mol
Exact Mass803.40
IUPAC Name2-tert-butyl-9-(4-tert-butyl-2-pyridinyl)-7-[1-(4-methylphenyl)-2-(3-phenyl-9H-carbazol-1-yl)benzimidazol-4-yl]carbazole
SMILESCc1ccc(-n2c(-c3cc(-c4ccccc4)cc4c3[nH]c3ccccc34)nc3c(-c4ccc5c6ccc(C(C)(C)C)cc6n(-c6cc(C(C)(C)C)ccn6)c5c4)cccc32)cc1
InChIInChI=1S/C57H49N5/c1-35-20-24-41(25-21-35)61-49-19-13-17-42(54(49)60-55(61)47-31-38(36-14-9-8-10-15-36)30-46-43-16-11-12-18-48(43)59-53(46)47)37-22-26-44-45-27-23-39(56(2,3)4)33-51(45)62(50(44)32-37)52-34-40(28-29-58-52)57(5,6)7/h8-34,59H,1-7H3
InChIKeyBDHOVCRKVBDYJA-UHFFFAOYSA-N
XLogP15.06
TPSA51.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.05
LogP ≤ 515.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(9H-carbazol-1-yl)-1-phenylbenzimidazol-4-yl]-9-(4-methyl-2-pyridinyl)-7-(2-phenylpropan-2-yl)carbazole
CID 176642732
9-(4-tert-butyl-2-pyridinyl)-2-[2-(9H-carbazol-1-yl)-1-phenylbenzimidazol-4-yl]-6-[2,6-di(propan-2-yl)phenyl]carbazole
CID 176642782
6-tert-butyl-2-[2-(9H-carbazol-1-yl)-1-phenylbenzimidazol-4-yl]-9-(4-propan-2-yl-2-pyridinyl)carbazole
CID 176643493
2-[2-(9H-carbazol-1-yl)-1-phenylbenzimidazol-4-yl]-9-[4-(2,4,6-trimethylphenyl)-2-pyridinyl]carbazole
CID 176643299
9-[1-(3-tert-butylphenyl)-2-(9H-carbazol-1-yl)benzimidazol-4-yl]-7-[4-(trifluoromethyl)-2-pyridinyl]-[1]benzofuro[2,3-b]carbazole
CID 176642476
3-tert-butyl-1-[4-[3-(4-tert-butyl-2-pyridinyl)phenyl]-1-phenylbenzimidazol-2-yl]-9H-carbazole
CID 140934417
2-[2-(9H-carbazol-1-yl)-1-[3-(2-phenylpropan-2-yl)phenyl]benzimidazol-4-yl]-9-pyridin-2-ylcarbazole
CID 176642564
2-[2-(9H-carbazol-1-yl)-6-methyl-1-(3-methylphenyl)benzimidazol-4-yl]-6-methyl-9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]carbazole
CID 176642714
2-[2-(9H-carbazol-1-yl)-1-phenylbenzimidazol-4-yl]-9-pyridin-2-yl-6-pyridin-4-ylcarbazole
CID 176642525
2-[2-(9H-carbazol-1-yl)-1-(3-methylphenyl)benzimidazol-4-yl]-9-pyridin-2-ylcarbazole
CID 176643522
2-[2-(9H-carbazol-1-yl)-6-methyl-1-phenylbenzimidazol-4-yl]-9-pyridin-2-ylcarbazole
CID 176642444
2-[2-(9H-carbazol-1-yl)-1-(3,4-dimethylphenyl)benzimidazol-4-yl]-9-pyridin-2-ylcarbazole
CID 176642472

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-9-(4-tert-butyl-2-pyridinyl)-7-[1-(4-methylphenyl)-2-(3-phenyl-9H-carbazol-1-yl)benzimidazol-4-yl]carbazole?
The IUPAC name of 2-tert-butyl-9-(4-tert-butyl-2-pyridinyl)-7-[1-(4-methylphenyl)-2-(3-phenyl-9H-carbazol-1-yl)benzimidazol-4-yl]carbazole (CID 176643042) is 2-tert-butyl-9-(4-tert-butyl-2-pyridinyl)-7-[1-(4-methylphenyl)-2-(3-phenyl-9H-carbazol-1-yl)benzimidazol-4-yl]carbazole.
What is the SMILES notation for 2-tert-butyl-9-(4-tert-butyl-2-pyridinyl)-7-[1-(4-methylphenyl)-2-(3-phenyl-9H-carbazol-1-yl)benzimidazol-4-yl]carbazole?
The canonical SMILES for 2-tert-butyl-9-(4-tert-butyl-2-pyridinyl)-7-[1-(4-methylphenyl)-2-(3-phenyl-9H-carbazol-1-yl)benzimidazol-4-yl]carbazole is Cc1ccc(-n2c(-c3cc(-c4ccccc4)cc4c3[nH]c3ccccc34)nc3c(-c4ccc5c6ccc(C(C)(C)C)cc6n(-c6cc(C(C)(C)C)ccn6)c5c4)cccc32)cc1.
What is the InChIKey of 2-tert-butyl-9-(4-tert-butyl-2-pyridinyl)-7-[1-(4-methylphenyl)-2-(3-phenyl-9H-carbazol-1-yl)benzimidazol-4-yl]carbazole?
The InChIKey is BDHOVCRKVBDYJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H49N5/c1-35-20-24-41(25-21-35)61-49-19-13-17-42(54(49)60-55(61)47-31-38(36-14-9-8-10-15-36)30-46-43-16-11-12-18-48(43)59-53(46)47)37-22-26-44-45-27-23-39(56(2,3)4)33-51(45)62(50(44)32-37)52-34-40(28-29-58-52)57(5,6)7/h8-34,59H,1-7H3.
What are the key properties of 2-tert-butyl-9-(4-tert-butyl-2-pyridinyl)-7-[1-(4-methylphenyl)-2-(3-phenyl-9H-carbazol-1-yl)benzimidazol-4-yl]carbazole?
2-tert-butyl-9-(4-tert-butyl-2-pyridinyl)-7-[1-(4-methylphenyl)-2-(3-phenyl-9H-carbazol-1-yl)benzimidazol-4-yl]carbazole has a molecular weight of 804.05 g/mol, XLogP of 15.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-9-(4-tert-butyl-2-pyridinyl)-7-[1-(4-methylphenyl)-2-(3-phenyl-9H-carbazol-1-yl)benzimidazol-4-yl]carbazole is sourced from PubChem (CID 176643042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).