3-(4-carbazol-9-ylphenyl)-[1]benzothiolo[2,3-c]isoquinoline

C33H20N2S — CID 129134362

IUPAC3-(4-carbazol-9-ylphenyl)-[1]benzothiolo[2,3-c]isoquinoline
SMILESc1ccc2c(c1)sc1ncc3cc(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)ccc3c12
InChIInChI=1S/C33H20N2S/c1-4-10-29-26(7-1)27-8-2-5-11-30(27)35(29)24-16-13-21(14-17-24)22-15-18-25-23(19-22)20-34-33-32(25)28-9-3-6-12-31(28)36-33/h1-20H
InChIKeyDBXLCBGEBIWTAU-UHFFFAOYSA-N
MW476.60 g/mol
LogP9.37
Rot. Bonds2

About 3-(4-carbazol-9-ylphenyl)-[1]benzothiolo[2,3-c]isoquinoline

3-(4-carbazol-9-ylphenyl)-[1]benzothiolo[2,3-c]isoquinoline (PubChem CID 129134362) has the molecular formula C33H20N2S and a molecular weight of 476.60 g/mol. Its IUPAC name is 3-(4-carbazol-9-ylphenyl)-[1]benzothiolo[2,3-c]isoquinoline.

Molecular Properties

Compound Name3-(4-carbazol-9-ylphenyl)-[1]benzothiolo[2,3-c]isoquinoline
PubChem CID129134362
Molecular FormulaC33H20N2S
Molecular Weight476.60 g/mol
Exact Mass476.13
IUPAC Name3-(4-carbazol-9-ylphenyl)-[1]benzothiolo[2,3-c]isoquinoline
SMILESc1ccc2c(c1)sc1ncc3cc(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)ccc3c12
InChIInChI=1S/C33H20N2S/c1-4-10-29-26(7-1)27-8-2-5-11-30(27)35(29)24-16-13-21(14-17-24)22-15-18-25-23(19-22)20-34-33-32(25)28-9-3-6-12-31(28)36-33/h1-20H
InChIKeyDBXLCBGEBIWTAU-UHFFFAOYSA-N
XLogP9.37
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.60
LogP ≤ 59.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-carbazol-9-ylphenyl)-[1]benzothiolo[2,3-c]isoquinoline?
The IUPAC name of 3-(4-carbazol-9-ylphenyl)-[1]benzothiolo[2,3-c]isoquinoline (CID 129134362) is 3-(4-carbazol-9-ylphenyl)-[1]benzothiolo[2,3-c]isoquinoline.
What is the SMILES notation for 3-(4-carbazol-9-ylphenyl)-[1]benzothiolo[2,3-c]isoquinoline?
The canonical SMILES for 3-(4-carbazol-9-ylphenyl)-[1]benzothiolo[2,3-c]isoquinoline is c1ccc2c(c1)sc1ncc3cc(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)ccc3c12.
What is the InChIKey of 3-(4-carbazol-9-ylphenyl)-[1]benzothiolo[2,3-c]isoquinoline?
The InChIKey is DBXLCBGEBIWTAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H20N2S/c1-4-10-29-26(7-1)27-8-2-5-11-30(27)35(29)24-16-13-21(14-17-24)22-15-18-25-23(19-22)20-34-33-32(25)28-9-3-6-12-31(28)36-33/h1-20H.
What are the key properties of 3-(4-carbazol-9-ylphenyl)-[1]benzothiolo[2,3-c]isoquinoline?
3-(4-carbazol-9-ylphenyl)-[1]benzothiolo[2,3-c]isoquinoline has a molecular weight of 476.60 g/mol, XLogP of 9.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-carbazol-9-ylphenyl)-[1]benzothiolo[2,3-c]isoquinoline is sourced from PubChem (CID 129134362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).