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

C58H51N5 — CID 176642782

IUPAC9-(4-tert-butyl-2-pyridinyl)-2-[2-(9H-carbazol-1-yl)-1-phenylbenzimidazol-4-yl]-6-[2,6-di(propan-2-yl)phenyl]carbazole
SMILESCC(C)c1cccc(C(C)C)c1-c1ccc2c(c1)c1ccc(-c3cccc4c3nc(-c3cccc5c3[nH]c3ccccc35)n4-c3ccccc3)cc1n2-c1cc(C(C)(C)C)ccn1
InChIInChI=1S/C58H51N5/c1-35(2)41-19-13-20-42(36(3)4)54(41)38-27-29-50-48(32-38)45-28-26-37(33-52(45)63(50)53-34-39(30-31-59-53)58(5,6)7)43-21-15-25-51-56(43)61-57(62(51)40-16-9-8-10-17-40)47-23-14-22-46-44-18-11-12-24-49(44)60-55(46)47/h8-36,60H,1-7H3
InChIKeyNLPNNZWSXUKZPD-UHFFFAOYSA-N
MW818.08 g/mol
LogP15.70
Rot. Bonds7

About 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

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 (PubChem CID 176642782) has the molecular formula C58H51N5 and a molecular weight of 818.08 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-(4-tert-butyl-2-pyridinyl)-2-[2-(9H-carbazol-1-yl)-1-phenylbenzimidazol-4-yl]-6-[2,6-di(propan-2-yl)phenyl]carbazole
PubChem CID176642782
Molecular FormulaC58H51N5
Molecular Weight818.08 g/mol
Exact Mass817.41
IUPAC Name9-(4-tert-butyl-2-pyridinyl)-2-[2-(9H-carbazol-1-yl)-1-phenylbenzimidazol-4-yl]-6-[2,6-di(propan-2-yl)phenyl]carbazole
SMILESCC(C)c1cccc(C(C)C)c1-c1ccc2c(c1)c1ccc(-c3cccc4c3nc(-c3cccc5c3[nH]c3ccccc35)n4-c3ccccc3)cc1n2-c1cc(C(C)(C)C)ccn1
InChIInChI=1S/C58H51N5/c1-35(2)41-19-13-20-42(36(3)4)54(41)38-27-29-50-48(32-38)45-28-26-37(33-52(45)63(50)53-34-39(30-31-59-53)58(5,6)7)43-21-15-25-51-56(43)61-57(62(51)40-16-9-8-10-17-40)47-23-14-22-46-44-18-11-12-24-49(44)60-55(46)47/h8-36,60H,1-7H3
InChIKeyNLPNNZWSXUKZPD-UHFFFAOYSA-N
XLogP15.70
TPSA51.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.08
LogP ≤ 515.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-tert-butyl-2-[2-(9H-carbazol-1-yl)-1-phenylbenzimidazol-4-yl]-9-(4-propan-2-yl-2-pyridinyl)carbazole
CID 176643493
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
2-[2-(9H-carbazol-1-yl)-1-phenylbenzimidazol-4-yl]-9-[4-(2,4,6-trimethylphenyl)-2-pyridinyl]carbazole
CID 176643299
2-[2-(9H-carbazol-1-yl)-1-phenylbenzimidazol-4-yl]-9-(4-methyl-2-pyridinyl)-7-(2-phenylpropan-2-yl)carbazole
CID 176642732
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-[4-[2,6-di(propan-2-yl)phenyl]phenyl]-6-(2,4,6-trimethylphenyl)benzimidazol-4-yl]-9-(4-pyridin-4-yl-2-pyridinyl)carbazole
CID 176643474
2-[2-(9H-carbazol-1-yl)-1-[3-(2-phenylpropan-2-yl)phenyl]benzimidazol-4-yl]-9-pyridin-2-ylcarbazole
CID 176642564
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
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-(3-methylphenyl)benzimidazol-4-yl]-9-pyridin-2-ylcarbazole
CID 176643522
7-[2-(9H-carbazol-1-yl)-1-phenylbenzimidazol-4-yl]-9-(4-methyl-2-pyridinyl)-2-propan-2-yl-4-(trifluoromethyl)carbazole
CID 176643504
2-[2-(9H-carbazol-1-yl)-6-methyl-1-phenylbenzimidazol-4-yl]-9-pyridin-2-ylcarbazole
CID 176642444

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)c1cccc(C(C)C)c1-c1ccc2c(c1)c1ccc(-c3cccc4c3nc(-c3cccc5c3[nH]c3ccccc35)n4-c3ccccc3)cc1n2-c1cc(C(C)(C)C)ccn1.
What is the InChIKey of 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?
The InChIKey is NLPNNZWSXUKZPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H51N5/c1-35(2)41-19-13-20-42(36(3)4)54(41)38-27-29-50-48(32-38)45-28-26-37(33-52(45)63(50)53-34-39(30-31-59-53)58(5,6)7)43-21-15-25-51-56(43)61-57(62(51)40-16-9-8-10-17-40)47-23-14-22-46-44-18-11-12-24-49(44)60-55(46)47/h8-36,60H,1-7H3.
What are the key properties of 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?
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 has a molecular weight of 818.08 g/mol, XLogP of 15.70, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176642782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).