1-[2-(3-carbazol-9-ylphenyl)carbazol-9-yl]-[1]benzothiolo[2,3-c]pyridine

C41H25N3S — CID 118392034

IUPAC1-[2-(3-carbazol-9-ylphenyl)carbazol-9-yl]-[1]benzothiolo[2,3-c]pyridine
SMILESc1cc(-c2ccc3c4ccccc4n(-c4nccc5c4sc4ccccc45)c3c2)cc(-n2c3ccccc3c3ccccc32)c1
InChIInChI=1S/C41H25N3S/c1-5-16-35-29(12-1)30-13-2-6-17-36(30)43(35)28-11-9-10-26(24-28)27-20-21-32-31-14-3-7-18-37(31)44(38(32)25-27)41-40-34(22-23-42-41)33-15-4-8-19-39(33)45-40/h1-25H
InChIKeyHOQIGQWYGORLRT-UHFFFAOYSA-N
MW591.74 g/mol
LogP11.31
Rot. Bonds3

About 1-[2-(3-carbazol-9-ylphenyl)carbazol-9-yl]-[1]benzothiolo[2,3-c]pyridine

1-[2-(3-carbazol-9-ylphenyl)carbazol-9-yl]-[1]benzothiolo[2,3-c]pyridine (PubChem CID 118392034) has the molecular formula C41H25N3S and a molecular weight of 591.74 g/mol. Its IUPAC name is 1-[2-(3-carbazol-9-ylphenyl)carbazol-9-yl]-[1]benzothiolo[2,3-c]pyridine.

Molecular Properties

Compound Name1-[2-(3-carbazol-9-ylphenyl)carbazol-9-yl]-[1]benzothiolo[2,3-c]pyridine
PubChem CID118392034
Molecular FormulaC41H25N3S
Molecular Weight591.74 g/mol
Exact Mass591.18
IUPAC Name1-[2-(3-carbazol-9-ylphenyl)carbazol-9-yl]-[1]benzothiolo[2,3-c]pyridine
SMILESc1cc(-c2ccc3c4ccccc4n(-c4nccc5c4sc4ccccc45)c3c2)cc(-n2c3ccccc3c3ccccc32)c1
InChIInChI=1S/C41H25N3S/c1-5-16-35-29(12-1)30-13-2-6-17-36(30)43(35)28-11-9-10-26(24-28)27-20-21-32-31-14-3-7-18-37(31)44(38(32)25-27)41-40-34(22-23-42-41)33-15-4-8-19-39(33)45-40/h1-25H
InChIKeyHOQIGQWYGORLRT-UHFFFAOYSA-N
XLogP11.31
TPSA22.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.74
LogP ≤ 511.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-carbazol-9-ylphenyl)carbazol-9-yl]-[1]benzothiolo[2,3-c]pyridine?
The IUPAC name of 1-[2-(3-carbazol-9-ylphenyl)carbazol-9-yl]-[1]benzothiolo[2,3-c]pyridine (CID 118392034) is 1-[2-(3-carbazol-9-ylphenyl)carbazol-9-yl]-[1]benzothiolo[2,3-c]pyridine.
What is the SMILES notation for 1-[2-(3-carbazol-9-ylphenyl)carbazol-9-yl]-[1]benzothiolo[2,3-c]pyridine?
The canonical SMILES for 1-[2-(3-carbazol-9-ylphenyl)carbazol-9-yl]-[1]benzothiolo[2,3-c]pyridine is c1cc(-c2ccc3c4ccccc4n(-c4nccc5c4sc4ccccc45)c3c2)cc(-n2c3ccccc3c3ccccc32)c1.
What is the InChIKey of 1-[2-(3-carbazol-9-ylphenyl)carbazol-9-yl]-[1]benzothiolo[2,3-c]pyridine?
The InChIKey is HOQIGQWYGORLRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H25N3S/c1-5-16-35-29(12-1)30-13-2-6-17-36(30)43(35)28-11-9-10-26(24-28)27-20-21-32-31-14-3-7-18-37(31)44(38(32)25-27)41-40-34(22-23-42-41)33-15-4-8-19-39(33)45-40/h1-25H.
What are the key properties of 1-[2-(3-carbazol-9-ylphenyl)carbazol-9-yl]-[1]benzothiolo[2,3-c]pyridine?
1-[2-(3-carbazol-9-ylphenyl)carbazol-9-yl]-[1]benzothiolo[2,3-c]pyridine has a molecular weight of 591.74 g/mol, XLogP of 11.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-carbazol-9-ylphenyl)carbazol-9-yl]-[1]benzothiolo[2,3-c]pyridine is sourced from PubChem (CID 118392034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).