7-[3-tert-butyl-5-[2-(2,6-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]phenoxy]-9-pyridin-2-ylcarbazole-3-carbonitrile

C39H34N6O — CID 155636000

IUPAC7-[3-tert-butyl-5-[2-(2,6-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]phenoxy]-9-pyridin-2-ylcarbazole-3-carbonitrile
SMILESCc1nc(-c2cc(Oc3ccc4c5cc(C#N)ccc5n(-c5ccccn5)c4c3)cc(C(C)(C)C)c2)n(-c2c(C)cccc2C)n1
InChIInChI=1S/C39H34N6O/c1-24-10-9-11-25(2)37(24)45-38(42-26(3)43-45)28-19-29(39(4,5)6)21-31(20-28)46-30-14-15-32-33-18-27(23-40)13-16-34(33)44(35(32)22-30)36-12-7-8-17-41-36/h7-22H,1-6H3
InChIKeyHFOLWOZSGOCXCM-UHFFFAOYSA-N
MW602.74 g/mol
LogP9.31
Rot. Bonds5

About 7-[3-tert-butyl-5-[2-(2,6-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]phenoxy]-9-pyridin-2-ylcarbazole-3-carbonitrile

7-[3-tert-butyl-5-[2-(2,6-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]phenoxy]-9-pyridin-2-ylcarbazole-3-carbonitrile (PubChem CID 155636000) has the molecular formula C39H34N6O and a molecular weight of 602.74 g/mol. Its IUPAC name is 7-[3-tert-butyl-5-[2-(2,6-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]phenoxy]-9-pyridin-2-ylcarbazole-3-carbonitrile.

Molecular Properties

Compound Name7-[3-tert-butyl-5-[2-(2,6-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]phenoxy]-9-pyridin-2-ylcarbazole-3-carbonitrile
PubChem CID155636000
Molecular FormulaC39H34N6O
Molecular Weight602.74 g/mol
Exact Mass602.28
IUPAC Name7-[3-tert-butyl-5-[2-(2,6-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]phenoxy]-9-pyridin-2-ylcarbazole-3-carbonitrile
SMILESCc1nc(-c2cc(Oc3ccc4c5cc(C#N)ccc5n(-c5ccccn5)c4c3)cc(C(C)(C)C)c2)n(-c2c(C)cccc2C)n1
InChIInChI=1S/C39H34N6O/c1-24-10-9-11-25(2)37(24)45-38(42-26(3)43-45)28-19-29(39(4,5)6)21-31(20-28)46-30-14-15-32-33-18-27(23-40)13-16-34(33)44(35(32)22-30)36-12-7-8-17-41-36/h7-22H,1-6H3
InChIKeyHFOLWOZSGOCXCM-UHFFFAOYSA-N
XLogP9.31
TPSA81.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.74
LogP ≤ 59.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 7-[3-tert-butyl-5-[2-(2,6-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]phenoxy]-9-pyridin-2-ylcarbazole-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9-(4-tert-butyl-2-pyridinyl)-7-(3-pyridin-2-ylphenoxy)carbazole-3-carbonitrile
CID 155635938
7-[3-[3-(2,6-dimethylphenyl)-2H-imidazol-1-ium-2-id-1-yl]phenoxy]-9-pyridin-2-ylcarbazole-3-carbonitrile
CID 167415079
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-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-9-pyridin-2-ylcarbazole
CID 160515375
9-[6-(6-isocyano-9-pyridin-2-ylcarbazol-2-yl)oxy-2-pyridinyl]carbazole-3-carbonitrile
CID 140906288
9-(4-tert-butyl-2-pyridinyl)-7-[3-(3-phenyl-2H-imidazol-1-yl)phenoxy]carbazole-3-carbonitrile
CID 155636196
9-pyridin-2-yl-7-(1',3',6',8'-tetratert-butyl-14-methylspiro[1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaene-8,9'-fluorene]-4-yl)oxycarbazole-3-carbonitrile
CID 165375156
9-(4-tert-butyl-2-pyridinyl)-7-[3-[1-(2,6-dimethyl-4-phenylphenyl)imidazol-2-yl]-5-isocyanophenoxy]carbazole-2-carbonitrile
CID 155636236
7-[5-(3,5-dimethyl-4-phenylpyrazol-1-yl)-2-fluorophenoxy]-9-pyridin-2-ylcarbazole-3-carbonitrile
CID 155635897
2-(3-tert-butyl-5-pyridin-2-ylphenoxy)-9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]carbazole
CID 158919031
9-[4-(2-methylpropyl)-2-pyridinyl]-7-(3-pyridin-2-ylphenoxy)carbazole-3-carbonitrile
CID 155636264
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

Frequently Asked Questions

What is the IUPAC name of 7-[3-tert-butyl-5-[2-(2,6-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]phenoxy]-9-pyridin-2-ylcarbazole-3-carbonitrile?
The IUPAC name of 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) is 7-[3-tert-butyl-5-[2-(2,6-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]phenoxy]-9-pyridin-2-ylcarbazole-3-carbonitrile.
What is the SMILES notation for 7-[3-tert-butyl-5-[2-(2,6-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]phenoxy]-9-pyridin-2-ylcarbazole-3-carbonitrile?
The canonical SMILES for 7-[3-tert-butyl-5-[2-(2,6-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]phenoxy]-9-pyridin-2-ylcarbazole-3-carbonitrile is Cc1nc(-c2cc(Oc3ccc4c5cc(C#N)ccc5n(-c5ccccn5)c4c3)cc(C(C)(C)C)c2)n(-c2c(C)cccc2C)n1.
What is the InChIKey of 7-[3-tert-butyl-5-[2-(2,6-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]phenoxy]-9-pyridin-2-ylcarbazole-3-carbonitrile?
The InChIKey is HFOLWOZSGOCXCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34N6O/c1-24-10-9-11-25(2)37(24)45-38(42-26(3)43-45)28-19-29(39(4,5)6)21-31(20-28)46-30-14-15-32-33-18-27(23-40)13-16-34(33)44(35(32)22-30)36-12-7-8-17-41-36/h7-22H,1-6H3.
What are the key properties of 7-[3-tert-butyl-5-[2-(2,6-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]phenoxy]-9-pyridin-2-ylcarbazole-3-carbonitrile?
7-[3-tert-butyl-5-[2-(2,6-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]phenoxy]-9-pyridin-2-ylcarbazole-3-carbonitrile has a molecular weight of 602.74 g/mol, XLogP of 9.31, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-tert-butyl-5-[2-(2,6-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]phenoxy]-9-pyridin-2-ylcarbazole-3-carbonitrile is sourced from PubChem (CID 155636000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).