9-(4-tert-butyl-2-pyridinyl)-7-[3-[1-(2,6-dimethyl-4-phenylphenyl)imidazol-2-yl]-5-isocyanophenoxy]carbazole-2-carbonitrile

C46H36N6O — CID 155636236

IUPAC9-(4-tert-butyl-2-pyridinyl)-7-[3-[1-(2,6-dimethyl-4-phenylphenyl)imidazol-2-yl]-5-isocyanophenoxy]carbazole-2-carbonitrile
SMILES[C-]#[N+]c1cc(Oc2ccc3c4ccc(C#N)cc4n(-c4cc(C(C)(C)C)ccn4)c3c2)cc(-c2nccn2-c2c(C)cc(-c3ccccc3)cc2C)c1
InChIInChI=1S/C46H36N6O/c1-29-20-33(32-10-8-7-9-11-32)21-30(2)44(29)51-19-18-50-45(51)34-23-36(48-6)26-38(24-34)53-37-13-15-40-39-14-12-31(28-47)22-41(39)52(42(40)27-37)43-25-35(16-17-49-43)46(3,4)5/h7-27H,1-5H3
InChIKeyVSIORWKUHGKHSW-UHFFFAOYSA-N
MW688.84 g/mol
LogP11.83
Rot. Bonds6

About 9-(4-tert-butyl-2-pyridinyl)-7-[3-[1-(2,6-dimethyl-4-phenylphenyl)imidazol-2-yl]-5-isocyanophenoxy]carbazole-2-carbonitrile

9-(4-tert-butyl-2-pyridinyl)-7-[3-[1-(2,6-dimethyl-4-phenylphenyl)imidazol-2-yl]-5-isocyanophenoxy]carbazole-2-carbonitrile (PubChem CID 155636236) has the molecular formula C46H36N6O and a molecular weight of 688.84 g/mol. Its IUPAC name is 9-(4-tert-butyl-2-pyridinyl)-7-[3-[1-(2,6-dimethyl-4-phenylphenyl)imidazol-2-yl]-5-isocyanophenoxy]carbazole-2-carbonitrile.

Molecular Properties

Compound Name9-(4-tert-butyl-2-pyridinyl)-7-[3-[1-(2,6-dimethyl-4-phenylphenyl)imidazol-2-yl]-5-isocyanophenoxy]carbazole-2-carbonitrile
PubChem CID155636236
Molecular FormulaC46H36N6O
Molecular Weight688.84 g/mol
Exact Mass688.30
IUPAC Name9-(4-tert-butyl-2-pyridinyl)-7-[3-[1-(2,6-dimethyl-4-phenylphenyl)imidazol-2-yl]-5-isocyanophenoxy]carbazole-2-carbonitrile
SMILES[C-]#[N+]c1cc(Oc2ccc3c4ccc(C#N)cc4n(-c4cc(C(C)(C)C)ccn4)c3c2)cc(-c2nccn2-c2c(C)cc(-c3ccccc3)cc2C)c1
InChIInChI=1S/C46H36N6O/c1-29-20-33(32-10-8-7-9-11-32)21-30(2)44(29)51-19-18-50-45(51)34-23-36(48-6)26-38(24-34)53-37-13-15-40-39-14-12-31(28-47)22-41(39)52(42(40)27-37)43-25-35(16-17-49-43)46(3,4)5/h7-27H,1-5H3
InChIKeyVSIORWKUHGKHSW-UHFFFAOYSA-N
XLogP11.83
TPSA73.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.84
LogP ≤ 511.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[3-isocyano-5-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenoxy]-9-pyridin-2-ylcarbazole
CID 155635930
9-(4-tert-butyl-2-pyridinyl)-2-[3-(3,5-dimethylpyrazol-1-yl)-5-isocyanophenoxy]-6-phenylcarbazole
CID 155636272
9-(4-tert-butyl-2-pyridinyl)-7-(3-pyridin-2-ylphenoxy)carbazole-3-carbonitrile
CID 155635938
9-(4-tert-butyl-2-pyridinyl)-2-[3-phenyl-5-[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]phenoxy]carbazole
CID 177105125
3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-5-(3-methylbenzimidazol-3-ium-1-yl)benzonitrile
CID 155636117
7-[3-tert-butyl-5-[2-(2,6-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]phenoxy]-9-pyridin-2-ylcarbazole-3-carbonitrile
CID 155636000
2-[3-isocyano-5-[5-methyl-2-(2,4,6-trimethylphenyl)-1,2,4-triazol-3-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole
CID 155636086
7-[3-[3-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-2H-benzimidazol-3-ium-2-id-1-yl]-5-isocyanophenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole-3-carbonitrile
CID 176797963
9-(4-tert-butyl-2-pyridinyl)-7-[3-(3-phenyl-2H-imidazol-1-yl)phenoxy]carbazole-3-carbonitrile
CID 155636196
2-[3-[2-(2,6-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]-5-isocyanophenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole
CID 170513445
9-(4-tert-butyl-2-pyridinyl)-2-[3-[4-(2,6-diphenylphenyl)pyrazol-1-yl]-5-isocyanophenoxy]carbazole
CID 155623145
2-[3-[3-(4-tert-butyl-3,5-dideuterio-2,6-diphenylphenyl)-2H-benzimidazol-1-yl]-5-isocyanophenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 164749872

Frequently Asked Questions

What is the IUPAC name of 9-(4-tert-butyl-2-pyridinyl)-7-[3-[1-(2,6-dimethyl-4-phenylphenyl)imidazol-2-yl]-5-isocyanophenoxy]carbazole-2-carbonitrile?
The IUPAC name of 9-(4-tert-butyl-2-pyridinyl)-7-[3-[1-(2,6-dimethyl-4-phenylphenyl)imidazol-2-yl]-5-isocyanophenoxy]carbazole-2-carbonitrile (CID 155636236) is 9-(4-tert-butyl-2-pyridinyl)-7-[3-[1-(2,6-dimethyl-4-phenylphenyl)imidazol-2-yl]-5-isocyanophenoxy]carbazole-2-carbonitrile.
What is the SMILES notation for 9-(4-tert-butyl-2-pyridinyl)-7-[3-[1-(2,6-dimethyl-4-phenylphenyl)imidazol-2-yl]-5-isocyanophenoxy]carbazole-2-carbonitrile?
The canonical SMILES for 9-(4-tert-butyl-2-pyridinyl)-7-[3-[1-(2,6-dimethyl-4-phenylphenyl)imidazol-2-yl]-5-isocyanophenoxy]carbazole-2-carbonitrile is [C-]#[N+]c1cc(Oc2ccc3c4ccc(C#N)cc4n(-c4cc(C(C)(C)C)ccn4)c3c2)cc(-c2nccn2-c2c(C)cc(-c3ccccc3)cc2C)c1.
What is the InChIKey of 9-(4-tert-butyl-2-pyridinyl)-7-[3-[1-(2,6-dimethyl-4-phenylphenyl)imidazol-2-yl]-5-isocyanophenoxy]carbazole-2-carbonitrile?
The InChIKey is VSIORWKUHGKHSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H36N6O/c1-29-20-33(32-10-8-7-9-11-32)21-30(2)44(29)51-19-18-50-45(51)34-23-36(48-6)26-38(24-34)53-37-13-15-40-39-14-12-31(28-47)22-41(39)52(42(40)27-37)43-25-35(16-17-49-43)46(3,4)5/h7-27H,1-5H3.
What are the key properties of 9-(4-tert-butyl-2-pyridinyl)-7-[3-[1-(2,6-dimethyl-4-phenylphenyl)imidazol-2-yl]-5-isocyanophenoxy]carbazole-2-carbonitrile?
9-(4-tert-butyl-2-pyridinyl)-7-[3-[1-(2,6-dimethyl-4-phenylphenyl)imidazol-2-yl]-5-isocyanophenoxy]carbazole-2-carbonitrile has a molecular weight of 688.84 g/mol, XLogP of 11.83, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-tert-butyl-2-pyridinyl)-7-[3-[1-(2,6-dimethyl-4-phenylphenyl)imidazol-2-yl]-5-isocyanophenoxy]carbazole-2-carbonitrile is sourced from PubChem (CID 155636236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).