9-(4-tert-butyl-2-pyridinyl)-2-[3-[2-(2,6-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]-5-isocyanophenyl]sulfanylcarbazole

C39H34N6S — CID 155635773

IUPAC9-(4-tert-butyl-2-pyridinyl)-2-[3-[2-(2,6-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]-5-isocyanophenyl]sulfanylcarbazole
SMILES[C-]#[N+]c1cc(Sc2ccc3c4ccccc4n(-c4cc(C(C)(C)C)ccn4)c3c2)cc(-c2nc(C)nn2-c2c(C)cccc2C)c1
InChIInChI=1S/C39H34N6S/c1-24-11-10-12-25(2)37(24)45-38(42-26(3)43-45)27-19-29(40-7)22-31(20-27)46-30-15-16-33-32-13-8-9-14-34(32)44(35(33)23-30)36-21-28(17-18-41-36)39(4,5)6/h8-23H,1-6H3
InChIKeyAYSYYCRLTGMPOO-UHFFFAOYSA-N
MW618.81 g/mol
LogP10.35
Rot. Bonds5

About 9-(4-tert-butyl-2-pyridinyl)-2-[3-[2-(2,6-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]-5-isocyanophenyl]sulfanylcarbazole

9-(4-tert-butyl-2-pyridinyl)-2-[3-[2-(2,6-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]-5-isocyanophenyl]sulfanylcarbazole (PubChem CID 155635773) has the molecular formula C39H34N6S and a molecular weight of 618.81 g/mol. Its IUPAC name is 9-(4-tert-butyl-2-pyridinyl)-2-[3-[2-(2,6-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]-5-isocyanophenyl]sulfanylcarbazole.

Molecular Properties

Compound Name9-(4-tert-butyl-2-pyridinyl)-2-[3-[2-(2,6-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]-5-isocyanophenyl]sulfanylcarbazole
PubChem CID155635773
Molecular FormulaC39H34N6S
Molecular Weight618.81 g/mol
Exact Mass618.26
IUPAC Name9-(4-tert-butyl-2-pyridinyl)-2-[3-[2-(2,6-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]-5-isocyanophenyl]sulfanylcarbazole
SMILES[C-]#[N+]c1cc(Sc2ccc3c4ccccc4n(-c4cc(C(C)(C)C)ccn4)c3c2)cc(-c2nc(C)nn2-c2c(C)cccc2C)c1
InChIInChI=1S/C39H34N6S/c1-24-11-10-12-25(2)37(24)45-38(42-26(3)43-45)27-19-29(40-7)22-31(20-27)46-30-15-16-33-32-13-8-9-14-34(32)44(35(33)23-30)36-21-28(17-18-41-36)39(4,5)6/h8-23H,1-6H3
InChIKeyAYSYYCRLTGMPOO-UHFFFAOYSA-N
XLogP10.35
TPSA52.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.81
LogP ≤ 510.35
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-[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-[1-(2,6-dimethylphenyl)imidazol-4-yl]-5-isocyanophenyl]-diphenylmethyl]carbazole
CID 170513447
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
3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]sulfanylphenyl]-1-phenyl-2,1,3-benzoxadiazole
CID 161361499
9-(4-tert-butyl-2-pyridinyl)carbazole
CID 141429222
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
9-(4-tert-butyl-2-pyridinyl)-N-(3-isocyano-5-pyridin-2-ylphenyl)-N-phenylcarbazol-2-amine
CID 155636182
2-[3-tert-butyl-5-[3-(3,5-ditert-butylphenyl)-2H-imidazol-1-yl]phenyl]sulfanyl-9-[4-(4-tert-butylphenyl)-2-pyridinyl]carbazole
CID 155651664
9-(4-tert-butyl-2-pyridinyl)-7-[3-[1-(2,6-dimethyl-4-phenylphenyl)imidazol-2-yl]-5-isocyanophenoxy]carbazole-2-carbonitrile
CID 155636236
2-[4-(4-tert-butylphenyl)-6-chloro-1,3,5-triazin-2-yl]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 164786555
9-(4-tert-butyl-2-pyridinyl)-2-[3-[4-(2,6-diphenylphenyl)pyrazol-1-yl]-5-isocyanophenoxy]carbazole
CID 155623145
9-(4-tert-butyl-2-pyridinyl)-2-[3-(3,5-dimethylpyrazol-1-yl)-5-isocyanophenoxy]-6-phenylcarbazole
CID 155636272

Frequently Asked Questions

What is the IUPAC name of 9-(4-tert-butyl-2-pyridinyl)-2-[3-[2-(2,6-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]-5-isocyanophenyl]sulfanylcarbazole?
The IUPAC name of 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) is 9-(4-tert-butyl-2-pyridinyl)-2-[3-[2-(2,6-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]-5-isocyanophenyl]sulfanylcarbazole.
What is the SMILES notation for 9-(4-tert-butyl-2-pyridinyl)-2-[3-[2-(2,6-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]-5-isocyanophenyl]sulfanylcarbazole?
The canonical SMILES for 9-(4-tert-butyl-2-pyridinyl)-2-[3-[2-(2,6-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]-5-isocyanophenyl]sulfanylcarbazole is [C-]#[N+]c1cc(Sc2ccc3c4ccccc4n(-c4cc(C(C)(C)C)ccn4)c3c2)cc(-c2nc(C)nn2-c2c(C)cccc2C)c1.
What is the InChIKey of 9-(4-tert-butyl-2-pyridinyl)-2-[3-[2-(2,6-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]-5-isocyanophenyl]sulfanylcarbazole?
The InChIKey is AYSYYCRLTGMPOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34N6S/c1-24-11-10-12-25(2)37(24)45-38(42-26(3)43-45)27-19-29(40-7)22-31(20-27)46-30-15-16-33-32-13-8-9-14-34(32)44(35(33)23-30)36-21-28(17-18-41-36)39(4,5)6/h8-23H,1-6H3.
What are the key properties of 9-(4-tert-butyl-2-pyridinyl)-2-[3-[2-(2,6-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]-5-isocyanophenyl]sulfanylcarbazole?
9-(4-tert-butyl-2-pyridinyl)-2-[3-[2-(2,6-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]-5-isocyanophenyl]sulfanylcarbazole has a molecular weight of 618.81 g/mol, XLogP of 10.35, 5 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)-2-[3-[2-(2,6-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]-5-isocyanophenyl]sulfanylcarbazole is sourced from PubChem (CID 155635773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).