3-(4-carbazol-9-ylnaphthalen-1-yl)-[1,2,4]triazolo[3,4-a]isoquinoline

C32H20N4 — CID 58068859

IUPAC3-(4-carbazol-9-ylnaphthalen-1-yl)-[1,2,4]triazolo[3,4-a]isoquinoline
SMILESc1ccc2c(c1)ccn1c(-c3ccc(-n4c5ccccc5c5ccccc54)c4ccccc34)nnc21
InChIInChI=1S/C32H20N4/c1-2-10-22-21(9-1)19-20-35-31(22)33-34-32(35)27-17-18-30(24-12-4-3-11-23(24)27)36-28-15-7-5-13-25(28)26-14-6-8-16-29(26)36/h1-20H
InChIKeyRCAVZYYUHGYHSK-UHFFFAOYSA-N
MW460.54 g/mol
LogP7.80
Rot. Bonds2

About 3-(4-carbazol-9-ylnaphthalen-1-yl)-[1,2,4]triazolo[3,4-a]isoquinoline

3-(4-carbazol-9-ylnaphthalen-1-yl)-[1,2,4]triazolo[3,4-a]isoquinoline (PubChem CID 58068859) has the molecular formula C32H20N4 and a molecular weight of 460.54 g/mol. Its IUPAC name is 3-(4-carbazol-9-ylnaphthalen-1-yl)-[1,2,4]triazolo[3,4-a]isoquinoline.

Molecular Properties

Compound Name3-(4-carbazol-9-ylnaphthalen-1-yl)-[1,2,4]triazolo[3,4-a]isoquinoline
PubChem CID58068859
Molecular FormulaC32H20N4
Molecular Weight460.54 g/mol
Exact Mass460.17
IUPAC Name3-(4-carbazol-9-ylnaphthalen-1-yl)-[1,2,4]triazolo[3,4-a]isoquinoline
SMILESc1ccc2c(c1)ccn1c(-c3ccc(-n4c5ccccc5c5ccccc54)c4ccccc34)nnc21
InChIInChI=1S/C32H20N4/c1-2-10-22-21(9-1)19-20-35-31(22)33-34-32(35)27-17-18-30(24-12-4-3-11-23(24)27)36-28-15-7-5-13-25(28)26-14-6-8-16-29(26)36/h1-20H
InChIKeyRCAVZYYUHGYHSK-UHFFFAOYSA-N
XLogP7.80
TPSA35.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.54
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-carbazol-9-ylnaphthalen-1-yl)-[1,2,4]triazolo[3,4-a]isoquinoline?
The IUPAC name of 3-(4-carbazol-9-ylnaphthalen-1-yl)-[1,2,4]triazolo[3,4-a]isoquinoline (CID 58068859) is 3-(4-carbazol-9-ylnaphthalen-1-yl)-[1,2,4]triazolo[3,4-a]isoquinoline.
What is the SMILES notation for 3-(4-carbazol-9-ylnaphthalen-1-yl)-[1,2,4]triazolo[3,4-a]isoquinoline?
The canonical SMILES for 3-(4-carbazol-9-ylnaphthalen-1-yl)-[1,2,4]triazolo[3,4-a]isoquinoline is c1ccc2c(c1)ccn1c(-c3ccc(-n4c5ccccc5c5ccccc54)c4ccccc34)nnc21.
What is the InChIKey of 3-(4-carbazol-9-ylnaphthalen-1-yl)-[1,2,4]triazolo[3,4-a]isoquinoline?
The InChIKey is RCAVZYYUHGYHSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H20N4/c1-2-10-22-21(9-1)19-20-35-31(22)33-34-32(35)27-17-18-30(24-12-4-3-11-23(24)27)36-28-15-7-5-13-25(28)26-14-6-8-16-29(26)36/h1-20H.
What are the key properties of 3-(4-carbazol-9-ylnaphthalen-1-yl)-[1,2,4]triazolo[3,4-a]isoquinoline?
3-(4-carbazol-9-ylnaphthalen-1-yl)-[1,2,4]triazolo[3,4-a]isoquinoline has a molecular weight of 460.54 g/mol, XLogP of 7.80, 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-ylnaphthalen-1-yl)-[1,2,4]triazolo[3,4-a]isoquinoline is sourced from PubChem (CID 58068859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).