3-[3,5-di(carbazol-9-yl)phenyl]-[1]benzothiolo[3,2-c]quinoline

C45H27N3S — CID 129134363

IUPAC3-[3,5-di(carbazol-9-yl)phenyl]-[1]benzothiolo[3,2-c]quinoline
SMILESc1ccc2c(c1)sc1c3ccc(-c4cc(-n5c6ccccc6c6ccccc65)cc(-n5c6ccccc6c6ccccc65)c4)cc3ncc21
InChIInChI=1S/C45H27N3S/c1-6-16-40-32(11-1)33-12-2-7-17-41(33)47(40)30-23-29(24-31(26-30)48-42-18-8-3-13-34(42)35-14-4-9-19-43(35)48)28-21-22-37-39(25-28)46-27-38-36-15-5-10-20-44(36)49-45(37)38/h1-27H
InChIKeyXHUSJCNYKVGJRT-UHFFFAOYSA-N
MW641.80 g/mol
LogP12.46
Rot. Bonds3

About 3-[3,5-di(carbazol-9-yl)phenyl]-[1]benzothiolo[3,2-c]quinoline

3-[3,5-di(carbazol-9-yl)phenyl]-[1]benzothiolo[3,2-c]quinoline (PubChem CID 129134363) has the molecular formula C45H27N3S and a molecular weight of 641.80 g/mol. Its IUPAC name is 3-[3,5-di(carbazol-9-yl)phenyl]-[1]benzothiolo[3,2-c]quinoline.

Molecular Properties

Compound Name3-[3,5-di(carbazol-9-yl)phenyl]-[1]benzothiolo[3,2-c]quinoline
PubChem CID129134363
Molecular FormulaC45H27N3S
Molecular Weight641.80 g/mol
Exact Mass641.19
IUPAC Name3-[3,5-di(carbazol-9-yl)phenyl]-[1]benzothiolo[3,2-c]quinoline
SMILESc1ccc2c(c1)sc1c3ccc(-c4cc(-n5c6ccccc6c6ccccc65)cc(-n5c6ccccc6c6ccccc65)c4)cc3ncc21
InChIInChI=1S/C45H27N3S/c1-6-16-40-32(11-1)33-12-2-7-17-41(33)47(40)30-23-29(24-31(26-30)48-42-18-8-3-13-34(42)35-14-4-9-19-43(35)48)28-21-22-37-39(25-28)46-27-38-36-15-5-10-20-44(36)49-45(37)38/h1-27H
InChIKeyXHUSJCNYKVGJRT-UHFFFAOYSA-N
XLogP12.46
TPSA22.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.80
LogP ≤ 512.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-di(carbazol-9-yl)phenyl]-[1]benzothiolo[3,2-c]quinoline?
The IUPAC name of 3-[3,5-di(carbazol-9-yl)phenyl]-[1]benzothiolo[3,2-c]quinoline (CID 129134363) is 3-[3,5-di(carbazol-9-yl)phenyl]-[1]benzothiolo[3,2-c]quinoline.
What is the SMILES notation for 3-[3,5-di(carbazol-9-yl)phenyl]-[1]benzothiolo[3,2-c]quinoline?
The canonical SMILES for 3-[3,5-di(carbazol-9-yl)phenyl]-[1]benzothiolo[3,2-c]quinoline is c1ccc2c(c1)sc1c3ccc(-c4cc(-n5c6ccccc6c6ccccc65)cc(-n5c6ccccc6c6ccccc65)c4)cc3ncc21.
What is the InChIKey of 3-[3,5-di(carbazol-9-yl)phenyl]-[1]benzothiolo[3,2-c]quinoline?
The InChIKey is XHUSJCNYKVGJRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N3S/c1-6-16-40-32(11-1)33-12-2-7-17-41(33)47(40)30-23-29(24-31(26-30)48-42-18-8-3-13-34(42)35-14-4-9-19-43(35)48)28-21-22-37-39(25-28)46-27-38-36-15-5-10-20-44(36)49-45(37)38/h1-27H.
What are the key properties of 3-[3,5-di(carbazol-9-yl)phenyl]-[1]benzothiolo[3,2-c]quinoline?
3-[3,5-di(carbazol-9-yl)phenyl]-[1]benzothiolo[3,2-c]quinoline has a molecular weight of 641.80 g/mol, XLogP of 12.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-di(carbazol-9-yl)phenyl]-[1]benzothiolo[3,2-c]quinoline is sourced from PubChem (CID 129134363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).