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

C43H29N3S — CID 58068471

IUPAC3-(4-dibenzothiophen-4-ylphenyl)-6-(9,9-dimethylfluoren-2-yl)-[1,2,4]triazolo[3,4-a]isoquinoline
SMILESCC1(C)c2ccccc2-c2ccc(-c3cn4c(-c5ccc(-c6cccc7c6sc6ccccc67)cc5)nnc4c4ccccc34)cc21
InChIInChI=1S/C43H29N3S/c1-43(2)37-16-7-5-11-31(37)32-23-22-28(24-38(32)43)36-25-46-41(44-45-42(46)35-13-4-3-10-30(35)36)27-20-18-26(19-21-27)29-14-9-15-34-33-12-6-8-17-39(33)47-40(29)34/h3-25H,1-2H3
InChIKeyXAUUXAQCJLQNLX-UHFFFAOYSA-N
MW619.79 g/mol
LogP11.56
Rot. Bonds3

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

3-(4-dibenzothiophen-4-ylphenyl)-6-(9,9-dimethylfluoren-2-yl)-[1,2,4]triazolo[3,4-a]isoquinoline (PubChem CID 58068471) has the molecular formula C43H29N3S and a molecular weight of 619.79 g/mol. Its IUPAC name is 3-(4-dibenzothiophen-4-ylphenyl)-6-(9,9-dimethylfluoren-2-yl)-[1,2,4]triazolo[3,4-a]isoquinoline.

Molecular Properties

Compound Name3-(4-dibenzothiophen-4-ylphenyl)-6-(9,9-dimethylfluoren-2-yl)-[1,2,4]triazolo[3,4-a]isoquinoline
PubChem CID58068471
Molecular FormulaC43H29N3S
Molecular Weight619.79 g/mol
Exact Mass619.21
IUPAC Name3-(4-dibenzothiophen-4-ylphenyl)-6-(9,9-dimethylfluoren-2-yl)-[1,2,4]triazolo[3,4-a]isoquinoline
SMILESCC1(C)c2ccccc2-c2ccc(-c3cn4c(-c5ccc(-c6cccc7c6sc6ccccc67)cc5)nnc4c4ccccc34)cc21
InChIInChI=1S/C43H29N3S/c1-43(2)37-16-7-5-11-31(37)32-23-22-28(24-38(32)43)36-25-46-41(44-45-42(46)35-13-4-3-10-30(35)36)27-20-18-26(19-21-27)29-14-9-15-34-33-12-6-8-17-39(33)47-40(29)34/h3-25H,1-2H3
InChIKeyXAUUXAQCJLQNLX-UHFFFAOYSA-N
XLogP11.56
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.79
LogP ≤ 511.56
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-dimethylfluoren-2-yl)-[1,2,4]triazolo[3,4-a]isoquinoline?
The IUPAC name of 3-(4-dibenzothiophen-4-ylphenyl)-6-(9,9-dimethylfluoren-2-yl)-[1,2,4]triazolo[3,4-a]isoquinoline (CID 58068471) is 3-(4-dibenzothiophen-4-ylphenyl)-6-(9,9-dimethylfluoren-2-yl)-[1,2,4]triazolo[3,4-a]isoquinoline.
What is the SMILES notation for 3-(4-dibenzothiophen-4-ylphenyl)-6-(9,9-dimethylfluoren-2-yl)-[1,2,4]triazolo[3,4-a]isoquinoline?
The canonical SMILES for 3-(4-dibenzothiophen-4-ylphenyl)-6-(9,9-dimethylfluoren-2-yl)-[1,2,4]triazolo[3,4-a]isoquinoline is CC1(C)c2ccccc2-c2ccc(-c3cn4c(-c5ccc(-c6cccc7c6sc6ccccc67)cc5)nnc4c4ccccc34)cc21.
What is the InChIKey of 3-(4-dibenzothiophen-4-ylphenyl)-6-(9,9-dimethylfluoren-2-yl)-[1,2,4]triazolo[3,4-a]isoquinoline?
The InChIKey is XAUUXAQCJLQNLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H29N3S/c1-43(2)37-16-7-5-11-31(37)32-23-22-28(24-38(32)43)36-25-46-41(44-45-42(46)35-13-4-3-10-30(35)36)27-20-18-26(19-21-27)29-14-9-15-34-33-12-6-8-17-39(33)47-40(29)34/h3-25H,1-2H3.
What are the key properties of 3-(4-dibenzothiophen-4-ylphenyl)-6-(9,9-dimethylfluoren-2-yl)-[1,2,4]triazolo[3,4-a]isoquinoline?
3-(4-dibenzothiophen-4-ylphenyl)-6-(9,9-dimethylfluoren-2-yl)-[1,2,4]triazolo[3,4-a]isoquinoline has a molecular weight of 619.79 g/mol, XLogP of 11.56, 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-dimethylfluoren-2-yl)-[1,2,4]triazolo[3,4-a]isoquinoline is sourced from PubChem (CID 58068471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).