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

C53H33N3S — CID 58068547

IUPAC3-(4-dibenzothiophen-4-ylphenyl)-6-(9,9-diphenylfluoren-2-yl)-[1,2,4]triazolo[3,4-a]isoquinoline
SMILESc1ccc(C2(c3ccccc3)c3ccccc3-c3ccc(-c4cn5c(-c6ccc(-c7cccc8c7sc7ccccc78)cc6)nnc5c5ccccc45)cc32)cc1
InChIInChI=1S/C53H33N3S/c1-3-14-37(15-4-1)53(38-16-5-2-6-17-38)47-24-11-9-19-41(47)42-31-30-36(32-48(42)53)46-33-56-51(54-55-52(56)45-21-8-7-18-40(45)46)35-28-26-34(27-29-35)39-22-13-23-44-43-20-10-12-25-49(43)57-50(39)44/h1-33H
InChIKeyAXHBDPGNWQRNAE-UHFFFAOYSA-N
MW743.94 g/mol
LogP13.61
Rot. Bonds5

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

3-(4-dibenzothiophen-4-ylphenyl)-6-(9,9-diphenylfluoren-2-yl)-[1,2,4]triazolo[3,4-a]isoquinoline (PubChem CID 58068547) has the molecular formula C53H33N3S and a molecular weight of 743.94 g/mol. Its IUPAC name is 3-(4-dibenzothiophen-4-ylphenyl)-6-(9,9-diphenylfluoren-2-yl)-[1,2,4]triazolo[3,4-a]isoquinoline.

Molecular Properties

Compound Name3-(4-dibenzothiophen-4-ylphenyl)-6-(9,9-diphenylfluoren-2-yl)-[1,2,4]triazolo[3,4-a]isoquinoline
PubChem CID58068547
Molecular FormulaC53H33N3S
Molecular Weight743.94 g/mol
Exact Mass743.24
IUPAC Name3-(4-dibenzothiophen-4-ylphenyl)-6-(9,9-diphenylfluoren-2-yl)-[1,2,4]triazolo[3,4-a]isoquinoline
SMILESc1ccc(C2(c3ccccc3)c3ccccc3-c3ccc(-c4cn5c(-c6ccc(-c7cccc8c7sc7ccccc78)cc6)nnc5c5ccccc45)cc32)cc1
InChIInChI=1S/C53H33N3S/c1-3-14-37(15-4-1)53(38-16-5-2-6-17-38)47-24-11-9-19-41(47)42-31-30-36(32-48(42)53)46-33-56-51(54-55-52(56)45-21-8-7-18-40(45)46)35-28-26-34(27-29-35)39-22-13-23-44-43-20-10-12-25-49(43)57-50(39)44/h1-33H
InChIKeyAXHBDPGNWQRNAE-UHFFFAOYSA-N
XLogP13.61
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.94
LogP ≤ 513.61
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-diphenylfluoren-2-yl)-[1,2,4]triazolo[3,4-a]isoquinoline?
The IUPAC name of 3-(4-dibenzothiophen-4-ylphenyl)-6-(9,9-diphenylfluoren-2-yl)-[1,2,4]triazolo[3,4-a]isoquinoline (CID 58068547) is 3-(4-dibenzothiophen-4-ylphenyl)-6-(9,9-diphenylfluoren-2-yl)-[1,2,4]triazolo[3,4-a]isoquinoline.
What is the SMILES notation for 3-(4-dibenzothiophen-4-ylphenyl)-6-(9,9-diphenylfluoren-2-yl)-[1,2,4]triazolo[3,4-a]isoquinoline?
The canonical SMILES for 3-(4-dibenzothiophen-4-ylphenyl)-6-(9,9-diphenylfluoren-2-yl)-[1,2,4]triazolo[3,4-a]isoquinoline is c1ccc(C2(c3ccccc3)c3ccccc3-c3ccc(-c4cn5c(-c6ccc(-c7cccc8c7sc7ccccc78)cc6)nnc5c5ccccc45)cc32)cc1.
What is the InChIKey of 3-(4-dibenzothiophen-4-ylphenyl)-6-(9,9-diphenylfluoren-2-yl)-[1,2,4]triazolo[3,4-a]isoquinoline?
The InChIKey is AXHBDPGNWQRNAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H33N3S/c1-3-14-37(15-4-1)53(38-16-5-2-6-17-38)47-24-11-9-19-41(47)42-31-30-36(32-48(42)53)46-33-56-51(54-55-52(56)45-21-8-7-18-40(45)46)35-28-26-34(27-29-35)39-22-13-23-44-43-20-10-12-25-49(43)57-50(39)44/h1-33H.
What are the key properties of 3-(4-dibenzothiophen-4-ylphenyl)-6-(9,9-diphenylfluoren-2-yl)-[1,2,4]triazolo[3,4-a]isoquinoline?
3-(4-dibenzothiophen-4-ylphenyl)-6-(9,9-diphenylfluoren-2-yl)-[1,2,4]triazolo[3,4-a]isoquinoline has a molecular weight of 743.94 g/mol, XLogP of 13.61, 5 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-diphenylfluoren-2-yl)-[1,2,4]triazolo[3,4-a]isoquinoline is sourced from PubChem (CID 58068547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).