3-(4-carbazol-9-ylphenyl)-6-methyl-[1,2,4]triazolo[3,4-a]isoquinoline

C29H20N4 — CID 58068479

IUPAC3-(4-carbazol-9-ylphenyl)-6-methyl-[1,2,4]triazolo[3,4-a]isoquinoline
SMILESCc1cn2c(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)nnc2c2ccccc12
InChIInChI=1S/C29H20N4/c1-19-18-32-28(30-31-29(32)25-11-3-2-8-22(19)25)20-14-16-21(17-15-20)33-26-12-6-4-9-23(26)24-10-5-7-13-27(24)33/h2-18H,1H3
InChIKeyXPVRCWLOIFUEFC-UHFFFAOYSA-N
MW424.51 g/mol
LogP6.96
Rot. Bonds2

About 3-(4-carbazol-9-ylphenyl)-6-methyl-[1,2,4]triazolo[3,4-a]isoquinoline

3-(4-carbazol-9-ylphenyl)-6-methyl-[1,2,4]triazolo[3,4-a]isoquinoline (PubChem CID 58068479) has the molecular formula C29H20N4 and a molecular weight of 424.51 g/mol. Its IUPAC name is 3-(4-carbazol-9-ylphenyl)-6-methyl-[1,2,4]triazolo[3,4-a]isoquinoline.

Molecular Properties

Compound Name3-(4-carbazol-9-ylphenyl)-6-methyl-[1,2,4]triazolo[3,4-a]isoquinoline
PubChem CID58068479
Molecular FormulaC29H20N4
Molecular Weight424.51 g/mol
Exact Mass424.17
IUPAC Name3-(4-carbazol-9-ylphenyl)-6-methyl-[1,2,4]triazolo[3,4-a]isoquinoline
SMILESCc1cn2c(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)nnc2c2ccccc12
InChIInChI=1S/C29H20N4/c1-19-18-32-28(30-31-29(32)25-11-3-2-8-22(19)25)20-14-16-21(17-15-20)33-26-12-6-4-9-23(26)24-10-5-7-13-27(24)33/h2-18H,1H3
InChIKeyXPVRCWLOIFUEFC-UHFFFAOYSA-N
XLogP6.96
TPSA35.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.51
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-carbazol-9-ylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-[1,2,4]triazolo[3,4-a]isoquinoline
CID 58068557
9-[4-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]carbazole
CID 59844937
3-(4-carbazol-9-ylphenyl)-6-(9,9-diphenylfluoren-2-yl)-[1,2,4]triazolo[3,4-a]isoquinoline
CID 58068799
9-[4-[5-(3,4-dimethylphenyl)-4-phenyl-1,2,4-triazol-3-yl]phenyl]carbazole
CID 59845044
3-[4-[3,6-bis(4-phenylphenyl)carbazol-9-yl]phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline
CID 58068529
9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazole;ethane
CID 143126318
9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazole
CID 135323607
9-[4-[4-[4-[4-[4-(4-carbazol-9-ylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]carbazole
CID 118041201
9-[4-[4-(4-carbazol-9-ylphenyl)-2,3,5,6-tetramethylphenyl]phenyl]carbazole
CID 58939501
9-[4-[4-phenyl-5-(2-phenylphenyl)-1,2,4-triazol-3-yl]phenyl]carbazole
CID 59845028
9-[4-[3-phenyl-5-(2,4,6-trimethylphenyl)-1,2,4-triazol-4-yl]phenyl]carbazole
CID 59845018
3-[4-(2-carbazol-9-ylphenyl)phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline
CID 58068546

Frequently Asked Questions

What is the IUPAC name of 3-(4-carbazol-9-ylphenyl)-6-methyl-[1,2,4]triazolo[3,4-a]isoquinoline?
The IUPAC name of 3-(4-carbazol-9-ylphenyl)-6-methyl-[1,2,4]triazolo[3,4-a]isoquinoline (CID 58068479) is 3-(4-carbazol-9-ylphenyl)-6-methyl-[1,2,4]triazolo[3,4-a]isoquinoline.
What is the SMILES notation for 3-(4-carbazol-9-ylphenyl)-6-methyl-[1,2,4]triazolo[3,4-a]isoquinoline?
The canonical SMILES for 3-(4-carbazol-9-ylphenyl)-6-methyl-[1,2,4]triazolo[3,4-a]isoquinoline is Cc1cn2c(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)nnc2c2ccccc12.
What is the InChIKey of 3-(4-carbazol-9-ylphenyl)-6-methyl-[1,2,4]triazolo[3,4-a]isoquinoline?
The InChIKey is XPVRCWLOIFUEFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20N4/c1-19-18-32-28(30-31-29(32)25-11-3-2-8-22(19)25)20-14-16-21(17-15-20)33-26-12-6-4-9-23(26)24-10-5-7-13-27(24)33/h2-18H,1H3.
What are the key properties of 3-(4-carbazol-9-ylphenyl)-6-methyl-[1,2,4]triazolo[3,4-a]isoquinoline?
3-(4-carbazol-9-ylphenyl)-6-methyl-[1,2,4]triazolo[3,4-a]isoquinoline has a molecular weight of 424.51 g/mol, XLogP of 6.96, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-carbazol-9-ylphenyl)-6-methyl-[1,2,4]triazolo[3,4-a]isoquinoline is sourced from PubChem (CID 58068479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).