3-(4-dibenzothiophen-4-ylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-[1,2,4]triazolo[3,4-a]isoquinoline

C53H31N3S — CID 58068499

IUPAC3-(4-dibenzothiophen-4-ylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-[1,2,4]triazolo[3,4-a]isoquinoline
SMILESc1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2ccc(-c3cn4c(-c5ccc(-c6cccc7c6sc6ccccc67)cc5)nnc4c4ccccc34)cc21
InChIInChI=1S/C53H31N3S/c1-2-17-43-36(12-1)44(31-56-51(54-55-52(43)56)33-26-24-32(25-27-33)35-18-11-19-42-41-16-6-10-23-49(41)57-50(35)42)34-28-29-40-39-15-5-9-22-47(39)53(48(40)30-34)45-20-7-3-13-37(45)38-14-4-8-21-46(38)53/h1-31H
InChIKeySTUIVHUSZNOLHI-UHFFFAOYSA-N
MW741.92 g/mol
LogP13.59
Rot. Bonds3

About 3-(4-dibenzothiophen-4-ylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-[1,2,4]triazolo[3,4-a]isoquinoline

3-(4-dibenzothiophen-4-ylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-[1,2,4]triazolo[3,4-a]isoquinoline (PubChem CID 58068499) has the molecular formula C53H31N3S and a molecular weight of 741.92 g/mol. Its IUPAC name is 3-(4-dibenzothiophen-4-ylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-[1,2,4]triazolo[3,4-a]isoquinoline.

Molecular Properties

Compound Name3-(4-dibenzothiophen-4-ylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-[1,2,4]triazolo[3,4-a]isoquinoline
PubChem CID58068499
Molecular FormulaC53H31N3S
Molecular Weight741.92 g/mol
Exact Mass741.22
IUPAC Name3-(4-dibenzothiophen-4-ylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-[1,2,4]triazolo[3,4-a]isoquinoline
SMILESc1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2ccc(-c3cn4c(-c5ccc(-c6cccc7c6sc6ccccc67)cc5)nnc4c4ccccc34)cc21
InChIInChI=1S/C53H31N3S/c1-2-17-43-36(12-1)44(31-56-51(54-55-52(43)56)33-26-24-32(25-27-33)35-18-11-19-42-41-16-6-10-23-49(41)57-50(35)42)34-28-29-40-39-15-5-9-22-47(39)53(48(40)30-34)45-20-7-3-13-37(45)38-14-4-8-21-46(38)53/h1-31H
InChIKeySTUIVHUSZNOLHI-UHFFFAOYSA-N
XLogP13.59
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.92
LogP ≤ 513.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-dibenzothiophen-4-ylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-[1,2,4]triazolo[3,4-a]isoquinoline?
The IUPAC name of 3-(4-dibenzothiophen-4-ylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-[1,2,4]triazolo[3,4-a]isoquinoline (CID 58068499) is 3-(4-dibenzothiophen-4-ylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-[1,2,4]triazolo[3,4-a]isoquinoline.
What is the SMILES notation for 3-(4-dibenzothiophen-4-ylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-[1,2,4]triazolo[3,4-a]isoquinoline?
The canonical SMILES for 3-(4-dibenzothiophen-4-ylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-[1,2,4]triazolo[3,4-a]isoquinoline is c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2ccc(-c3cn4c(-c5ccc(-c6cccc7c6sc6ccccc67)cc5)nnc4c4ccccc34)cc21.
What is the InChIKey of 3-(4-dibenzothiophen-4-ylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-[1,2,4]triazolo[3,4-a]isoquinoline?
The InChIKey is STUIVHUSZNOLHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H31N3S/c1-2-17-43-36(12-1)44(31-56-51(54-55-52(43)56)33-26-24-32(25-27-33)35-18-11-19-42-41-16-6-10-23-49(41)57-50(35)42)34-28-29-40-39-15-5-9-22-47(39)53(48(40)30-34)45-20-7-3-13-37(45)38-14-4-8-21-46(38)53/h1-31H.
What are the key properties of 3-(4-dibenzothiophen-4-ylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-[1,2,4]triazolo[3,4-a]isoquinoline?
3-(4-dibenzothiophen-4-ylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-[1,2,4]triazolo[3,4-a]isoquinoline has a molecular weight of 741.92 g/mol, XLogP of 13.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-dibenzothiophen-4-ylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-[1,2,4]triazolo[3,4-a]isoquinoline is sourced from PubChem (CID 58068499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).