12-(9-pyridin-2-ylcarbazol-4-yl)-[1]benzothiolo[2,3-a]carbazole

C35H21N3S — CID 118502939

IUPAC12-(9-pyridin-2-ylcarbazol-4-yl)-[1]benzothiolo[2,3-a]carbazole
SMILESc1ccc(-n2c3ccccc3c3c(-n4c5ccccc5c5ccc6c7ccccc7sc6c54)cccc32)nc1
InChIInChI=1S/C35H21N3S/c1-4-13-27-22(10-1)24-19-20-25-23-11-3-6-17-31(23)39-35(25)34(24)38(27)30-16-9-15-29-33(30)26-12-2-5-14-28(26)37(29)32-18-7-8-21-36-32/h1-21H
InChIKeyIIDBFRMMTJDARE-UHFFFAOYSA-N
MW515.64 g/mol
LogP9.64
Rot. Bonds2

About 12-(9-pyridin-2-ylcarbazol-4-yl)-[1]benzothiolo[2,3-a]carbazole

12-(9-pyridin-2-ylcarbazol-4-yl)-[1]benzothiolo[2,3-a]carbazole (PubChem CID 118502939) has the molecular formula C35H21N3S and a molecular weight of 515.64 g/mol. Its IUPAC name is 12-(9-pyridin-2-ylcarbazol-4-yl)-[1]benzothiolo[2,3-a]carbazole.

Molecular Properties

Compound Name12-(9-pyridin-2-ylcarbazol-4-yl)-[1]benzothiolo[2,3-a]carbazole
PubChem CID118502939
Molecular FormulaC35H21N3S
Molecular Weight515.64 g/mol
Exact Mass515.15
IUPAC Name12-(9-pyridin-2-ylcarbazol-4-yl)-[1]benzothiolo[2,3-a]carbazole
SMILESc1ccc(-n2c3ccccc3c3c(-n4c5ccccc5c5ccc6c7ccccc7sc6c54)cccc32)nc1
InChIInChI=1S/C35H21N3S/c1-4-13-27-22(10-1)24-19-20-25-23-11-3-6-17-31(23)39-35(25)34(24)38(27)30-16-9-15-29-33(30)26-12-2-5-14-28(26)37(29)32-18-7-8-21-36-32/h1-21H
InChIKeyIIDBFRMMTJDARE-UHFFFAOYSA-N
XLogP9.64
TPSA22.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.64
LogP ≤ 59.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 12-(9-pyridin-2-ylcarbazol-4-yl)-[1]benzothiolo[2,3-a]carbazole?
The IUPAC name of 12-(9-pyridin-2-ylcarbazol-4-yl)-[1]benzothiolo[2,3-a]carbazole (CID 118502939) is 12-(9-pyridin-2-ylcarbazol-4-yl)-[1]benzothiolo[2,3-a]carbazole.
What is the SMILES notation for 12-(9-pyridin-2-ylcarbazol-4-yl)-[1]benzothiolo[2,3-a]carbazole?
The canonical SMILES for 12-(9-pyridin-2-ylcarbazol-4-yl)-[1]benzothiolo[2,3-a]carbazole is c1ccc(-n2c3ccccc3c3c(-n4c5ccccc5c5ccc6c7ccccc7sc6c54)cccc32)nc1.
What is the InChIKey of 12-(9-pyridin-2-ylcarbazol-4-yl)-[1]benzothiolo[2,3-a]carbazole?
The InChIKey is IIDBFRMMTJDARE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H21N3S/c1-4-13-27-22(10-1)24-19-20-25-23-11-3-6-17-31(23)39-35(25)34(24)38(27)30-16-9-15-29-33(30)26-12-2-5-14-28(26)37(29)32-18-7-8-21-36-32/h1-21H.
What are the key properties of 12-(9-pyridin-2-ylcarbazol-4-yl)-[1]benzothiolo[2,3-a]carbazole?
12-(9-pyridin-2-ylcarbazol-4-yl)-[1]benzothiolo[2,3-a]carbazole has a molecular weight of 515.64 g/mol, XLogP of 9.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(9-pyridin-2-ylcarbazol-4-yl)-[1]benzothiolo[2,3-a]carbazole is sourced from PubChem (CID 118502939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).