9-(4-tert-butyl-2-pyridinyl)-2-[[3-[1-(2,6-dimethylphenyl)imidazol-4-yl]-5-isocyanophenyl]-diphenylmethyl]carbazole

C52H43N5 — CID 170513447

IUPAC9-(4-tert-butyl-2-pyridinyl)-2-[[3-[1-(2,6-dimethylphenyl)imidazol-4-yl]-5-isocyanophenyl]-diphenylmethyl]carbazole
SMILES[C-]#[N+]c1cc(-c2cn(-c3c(C)cccc3C)cn2)cc(C(c2ccccc2)(c2ccccc2)c2ccc3c4ccccc4n(-c4cc(C(C)(C)C)ccn4)c3c2)c1
InChIInChI=1S/C52H43N5/c1-35-16-15-17-36(2)50(35)56-33-46(55-34-56)37-28-42(30-43(29-37)53-6)52(38-18-9-7-10-19-38,39-20-11-8-12-21-39)41-24-25-45-44-22-13-14-23-47(44)57(48(45)31-41)49-32-40(26-27-54-49)51(3,4)5/h7-34H,1-5H3
InChIKeyKZSYEWGVTQFWAB-UHFFFAOYSA-N
MW737.95 g/mol
LogP12.88
Rot. Bonds7

About 9-(4-tert-butyl-2-pyridinyl)-2-[[3-[1-(2,6-dimethylphenyl)imidazol-4-yl]-5-isocyanophenyl]-diphenylmethyl]carbazole

9-(4-tert-butyl-2-pyridinyl)-2-[[3-[1-(2,6-dimethylphenyl)imidazol-4-yl]-5-isocyanophenyl]-diphenylmethyl]carbazole (PubChem CID 170513447) has the molecular formula C52H43N5 and a molecular weight of 737.95 g/mol. Its IUPAC name is 9-(4-tert-butyl-2-pyridinyl)-2-[[3-[1-(2,6-dimethylphenyl)imidazol-4-yl]-5-isocyanophenyl]-diphenylmethyl]carbazole.

Molecular Properties

Compound Name9-(4-tert-butyl-2-pyridinyl)-2-[[3-[1-(2,6-dimethylphenyl)imidazol-4-yl]-5-isocyanophenyl]-diphenylmethyl]carbazole
PubChem CID170513447
Molecular FormulaC52H43N5
Molecular Weight737.95 g/mol
Exact Mass737.35
IUPAC Name9-(4-tert-butyl-2-pyridinyl)-2-[[3-[1-(2,6-dimethylphenyl)imidazol-4-yl]-5-isocyanophenyl]-diphenylmethyl]carbazole
SMILES[C-]#[N+]c1cc(-c2cn(-c3c(C)cccc3C)cn2)cc(C(c2ccccc2)(c2ccccc2)c2ccc3c4ccccc4n(-c4cc(C(C)(C)C)ccn4)c3c2)c1
InChIInChI=1S/C52H43N5/c1-35-16-15-17-36(2)50(35)56-33-46(55-34-56)37-28-42(30-43(29-37)53-6)52(38-18-9-7-10-19-38,39-20-11-8-12-21-39)41-24-25-45-44-22-13-14-23-47(44)57(48(45)31-41)49-32-40(26-27-54-49)51(3,4)5/h7-34H,1-5H3
InChIKeyKZSYEWGVTQFWAB-UHFFFAOYSA-N
XLogP12.88
TPSA40.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.95
LogP ≤ 512.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

9-(4-tert-butyl-2-pyridinyl)-2-[3-[2-(2,6-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]-5-isocyanophenyl]sulfanylcarbazole
CID 155635773
9-(4-tert-butyl-2-pyridinyl)-N-(3-isocyano-5-pyridin-2-ylphenyl)-N-phenylcarbazol-2-amine
CID 155636182
2-(2,6-dimethylphenyl)-7-[3-[1-(2,6-dimethylphenyl)imidazol-4-yl]-5-isocyanophenoxy]-9-pyridin-2-ylcarbazole
CID 155636022
9-(4-tert-butyl-2-pyridinyl)carbazole
CID 141429222
3-[3-[[9-[4-(2-methylphenyl)-2-pyridinyl]carbazol-2-yl]-diphenylmethyl]phenyl]-1-phenyl-2,1,3-benzoxadiazole
CID 159197190
9-(4-tert-butyl-2-pyridinyl)-2-[[3-(3-methyl-2H-benzimidazol-1-yl)phenyl]-diphenylmethyl]carbazole
CID 167399505
9-(4-tert-butyl-2-pyridinyl)-2-[[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]-bis[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenyl]methyl]carbazole
CID 176645144
6-tert-butyl-2-[3-[1-(2,6-dimethylphenyl)imidazol-4-yl]-5-isocyanobenzene-2-id-1-yl]oxy-9-pyridin-2-yl-1H-carbazol-1-ide;platinum(2+)
CID 155636211
2-[[3-tert-butyl-5-(5-tert-butyl-3,6-dimethyl-2H-benzimidazol-1-yl)phenyl]-diphenylmethyl]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 171771527
2-[[3-tert-butyl-5-(3,5-dimethyl-2H-benzimidazol-1-yl)phenyl]-diphenylmethyl]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 155606511
9-(4-tert-butyl-2-pyridinyl)-2-[3-[4-(2,6-diphenylphenyl)pyrazol-1-yl]-5-isocyanophenoxy]carbazole
CID 155623145
2-[3-[1-(2,6-dimethylphenyl)imidazol-4-yl]-5-isocyanobenzene-2-id-1-yl]oxy-9-pyridin-2-yl-1H-carbazol-1-ide;platinum(2+)
CID 155623027

Frequently Asked Questions

What is the IUPAC name of 9-(4-tert-butyl-2-pyridinyl)-2-[[3-[1-(2,6-dimethylphenyl)imidazol-4-yl]-5-isocyanophenyl]-diphenylmethyl]carbazole?
The IUPAC name of 9-(4-tert-butyl-2-pyridinyl)-2-[[3-[1-(2,6-dimethylphenyl)imidazol-4-yl]-5-isocyanophenyl]-diphenylmethyl]carbazole (CID 170513447) is 9-(4-tert-butyl-2-pyridinyl)-2-[[3-[1-(2,6-dimethylphenyl)imidazol-4-yl]-5-isocyanophenyl]-diphenylmethyl]carbazole.
What is the SMILES notation for 9-(4-tert-butyl-2-pyridinyl)-2-[[3-[1-(2,6-dimethylphenyl)imidazol-4-yl]-5-isocyanophenyl]-diphenylmethyl]carbazole?
The canonical SMILES for 9-(4-tert-butyl-2-pyridinyl)-2-[[3-[1-(2,6-dimethylphenyl)imidazol-4-yl]-5-isocyanophenyl]-diphenylmethyl]carbazole is [C-]#[N+]c1cc(-c2cn(-c3c(C)cccc3C)cn2)cc(C(c2ccccc2)(c2ccccc2)c2ccc3c4ccccc4n(-c4cc(C(C)(C)C)ccn4)c3c2)c1.
What is the InChIKey of 9-(4-tert-butyl-2-pyridinyl)-2-[[3-[1-(2,6-dimethylphenyl)imidazol-4-yl]-5-isocyanophenyl]-diphenylmethyl]carbazole?
The InChIKey is KZSYEWGVTQFWAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H43N5/c1-35-16-15-17-36(2)50(35)56-33-46(55-34-56)37-28-42(30-43(29-37)53-6)52(38-18-9-7-10-19-38,39-20-11-8-12-21-39)41-24-25-45-44-22-13-14-23-47(44)57(48(45)31-41)49-32-40(26-27-54-49)51(3,4)5/h7-34H,1-5H3.
What are the key properties of 9-(4-tert-butyl-2-pyridinyl)-2-[[3-[1-(2,6-dimethylphenyl)imidazol-4-yl]-5-isocyanophenyl]-diphenylmethyl]carbazole?
9-(4-tert-butyl-2-pyridinyl)-2-[[3-[1-(2,6-dimethylphenyl)imidazol-4-yl]-5-isocyanophenyl]-diphenylmethyl]carbazole has a molecular weight of 737.95 g/mol, XLogP of 12.88, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-tert-butyl-2-pyridinyl)-2-[[3-[1-(2,6-dimethylphenyl)imidazol-4-yl]-5-isocyanophenyl]-diphenylmethyl]carbazole is sourced from PubChem (CID 170513447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).