2-[3-[4-(2,6-diphenylphenyl)-5-methyl-1,2,4-triazol-3-yl]-5-isocyanophenoxy]-9-pyridin-2-ylcarbazole

C45H30N6O — CID 155635916

IUPAC2-[3-[4-(2,6-diphenylphenyl)-5-methyl-1,2,4-triazol-3-yl]-5-isocyanophenoxy]-9-pyridin-2-ylcarbazole
SMILES[C-]#[N+]c1cc(Oc2ccc3c4ccccc4n(-c4ccccn4)c3c2)cc(-c2nnc(C)n2-c2c(-c3ccccc3)cccc2-c2ccccc2)c1
InChIInChI=1S/C45H30N6O/c1-30-48-49-45(50(30)44-37(31-14-5-3-6-15-31)19-13-20-38(44)32-16-7-4-8-17-32)33-26-34(46-2)28-36(27-33)52-35-23-24-40-39-18-9-10-21-41(39)51(42(40)29-35)43-22-11-12-25-47-43/h3-29H,1H3
InChIKeyXXNRIELWHPUPHH-UHFFFAOYSA-N
MW670.78 g/mol
LogP11.41
Rot. Bonds7

About 2-[3-[4-(2,6-diphenylphenyl)-5-methyl-1,2,4-triazol-3-yl]-5-isocyanophenoxy]-9-pyridin-2-ylcarbazole

2-[3-[4-(2,6-diphenylphenyl)-5-methyl-1,2,4-triazol-3-yl]-5-isocyanophenoxy]-9-pyridin-2-ylcarbazole (PubChem CID 155635916) has the molecular formula C45H30N6O and a molecular weight of 670.78 g/mol. Its IUPAC name is 2-[3-[4-(2,6-diphenylphenyl)-5-methyl-1,2,4-triazol-3-yl]-5-isocyanophenoxy]-9-pyridin-2-ylcarbazole.

Molecular Properties

Compound Name2-[3-[4-(2,6-diphenylphenyl)-5-methyl-1,2,4-triazol-3-yl]-5-isocyanophenoxy]-9-pyridin-2-ylcarbazole
PubChem CID155635916
Molecular FormulaC45H30N6O
Molecular Weight670.78 g/mol
Exact Mass670.25
IUPAC Name2-[3-[4-(2,6-diphenylphenyl)-5-methyl-1,2,4-triazol-3-yl]-5-isocyanophenoxy]-9-pyridin-2-ylcarbazole
SMILES[C-]#[N+]c1cc(Oc2ccc3c4ccccc4n(-c4ccccn4)c3c2)cc(-c2nnc(C)n2-c2c(-c3ccccc3)cccc2-c2ccccc2)c1
InChIInChI=1S/C45H30N6O/c1-30-48-49-45(50(30)44-37(31-14-5-3-6-15-31)19-13-20-38(44)32-16-7-4-8-17-32)33-26-34(46-2)28-36(27-33)52-35-23-24-40-39-18-9-10-21-41(39)51(42(40)29-35)43-22-11-12-25-47-43/h3-29H,1H3
InChIKeyXXNRIELWHPUPHH-UHFFFAOYSA-N
XLogP11.41
TPSA62.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.78
LogP ≤ 511.41
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
2-[3-(3,5-dimethylpyrazol-1-yl)-5-isocyanophenoxy]-9-pyridin-2-ylcarbazole
CID 155622974
2-(2,6-dimethylphenyl)-7-[3-[1-(2,6-dimethylphenyl)imidazol-4-yl]-5-isocyanophenoxy]-9-pyridin-2-ylcarbazole
CID 155636022
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
2-[3-[1-(2,6-dimethylphenyl)-4H-imidazol-1-ium-4-yl]-5-isocyanophenoxy]-9-pyridin-2-ylcarbazole
CID 167399361
9-(4-tert-butyl-2-pyridinyl)-2-[3-[4-(2,6-diphenylphenyl)pyrazol-1-yl]-5-isocyanophenoxy]carbazole
CID 155623145
2-[3-isocyano-5-(3-phenyl-2H-benzimidazol-1-yl)phenoxy]-6-methyl-9-pyridin-2-ylcarbazole
CID 155636164
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
2-[3-(9-pyridin-2-ylcarbazol-2-yl)oxyphenyl]-1,3-oxazole
CID 141495117
2-[3-[4-(2,6-dimethyl-4-phenylphenyl)-2-pyridinyl]phenoxy]-9-pyridin-2-ylcarbazole
CID 90290347
8-phenyl-11-(9-pyridin-2-ylcarbazol-2-yl)oxyimidazo[1,2-f]phenanthridine
CID 154611360
8-(2,6-dimethylphenyl)-3-methyl-11-(9-pyridin-2-ylcarbazol-2-yl)oxy-[1,2,4]triazolo[4,3-f]phenanthridine
CID 153411649

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(2,6-diphenylphenyl)-5-methyl-1,2,4-triazol-3-yl]-5-isocyanophenoxy]-9-pyridin-2-ylcarbazole?
The IUPAC name of 2-[3-[4-(2,6-diphenylphenyl)-5-methyl-1,2,4-triazol-3-yl]-5-isocyanophenoxy]-9-pyridin-2-ylcarbazole (CID 155635916) is 2-[3-[4-(2,6-diphenylphenyl)-5-methyl-1,2,4-triazol-3-yl]-5-isocyanophenoxy]-9-pyridin-2-ylcarbazole.
What is the SMILES notation for 2-[3-[4-(2,6-diphenylphenyl)-5-methyl-1,2,4-triazol-3-yl]-5-isocyanophenoxy]-9-pyridin-2-ylcarbazole?
The canonical SMILES for 2-[3-[4-(2,6-diphenylphenyl)-5-methyl-1,2,4-triazol-3-yl]-5-isocyanophenoxy]-9-pyridin-2-ylcarbazole is [C-]#[N+]c1cc(Oc2ccc3c4ccccc4n(-c4ccccn4)c3c2)cc(-c2nnc(C)n2-c2c(-c3ccccc3)cccc2-c2ccccc2)c1.
What is the InChIKey of 2-[3-[4-(2,6-diphenylphenyl)-5-methyl-1,2,4-triazol-3-yl]-5-isocyanophenoxy]-9-pyridin-2-ylcarbazole?
The InChIKey is XXNRIELWHPUPHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H30N6O/c1-30-48-49-45(50(30)44-37(31-14-5-3-6-15-31)19-13-20-38(44)32-16-7-4-8-17-32)33-26-34(46-2)28-36(27-33)52-35-23-24-40-39-18-9-10-21-41(39)51(42(40)29-35)43-22-11-12-25-47-43/h3-29H,1H3.
What are the key properties of 2-[3-[4-(2,6-diphenylphenyl)-5-methyl-1,2,4-triazol-3-yl]-5-isocyanophenoxy]-9-pyridin-2-ylcarbazole?
2-[3-[4-(2,6-diphenylphenyl)-5-methyl-1,2,4-triazol-3-yl]-5-isocyanophenoxy]-9-pyridin-2-ylcarbazole has a molecular weight of 670.78 g/mol, XLogP of 11.41, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(2,6-diphenylphenyl)-5-methyl-1,2,4-triazol-3-yl]-5-isocyanophenoxy]-9-pyridin-2-ylcarbazole is sourced from PubChem (CID 155635916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).