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

C47H28N4S — CID 59413767

IUPAC6-carbazol-9-yl-1-(3-carbazol-9-ylcarbazol-9-yl)-[1]benzothiolo[2,3-c]pyridine
SMILESc1ccc2c(c1)c1ccccc1n2-c1ccc2sc3c(-n4c5ccccc5c5cc(-n6c7ccccc7c7ccccc76)ccc54)nccc3c2c1
InChIInChI=1S/C47H28N4S/c1-6-16-39-31(11-1)32-12-2-7-17-40(32)49(39)29-21-23-44-37(27-29)35-15-5-10-20-43(35)51(44)47-46-36(25-26-48-47)38-28-30(22-24-45(38)52-46)50-41-18-8-3-13-33(41)34-14-4-9-19-42(34)50/h1-28H
InChIKeyNULDMJXIECQTHG-UHFFFAOYSA-N
MW680.84 g/mol
LogP12.74
Rot. Bonds3

About 6-carbazol-9-yl-1-(3-carbazol-9-ylcarbazol-9-yl)-[1]benzothiolo[2,3-c]pyridine

6-carbazol-9-yl-1-(3-carbazol-9-ylcarbazol-9-yl)-[1]benzothiolo[2,3-c]pyridine (PubChem CID 59413767) has the molecular formula C47H28N4S and a molecular weight of 680.84 g/mol. Its IUPAC name is 6-carbazol-9-yl-1-(3-carbazol-9-ylcarbazol-9-yl)-[1]benzothiolo[2,3-c]pyridine.

Molecular Properties

Compound Name6-carbazol-9-yl-1-(3-carbazol-9-ylcarbazol-9-yl)-[1]benzothiolo[2,3-c]pyridine
PubChem CID59413767
Molecular FormulaC47H28N4S
Molecular Weight680.84 g/mol
Exact Mass680.20
IUPAC Name6-carbazol-9-yl-1-(3-carbazol-9-ylcarbazol-9-yl)-[1]benzothiolo[2,3-c]pyridine
SMILESc1ccc2c(c1)c1ccccc1n2-c1ccc2sc3c(-n4c5ccccc5c5cc(-n6c7ccccc7c7ccccc76)ccc54)nccc3c2c1
InChIInChI=1S/C47H28N4S/c1-6-16-39-31(11-1)32-12-2-7-17-40(32)49(39)29-21-23-44-37(27-29)35-15-5-10-20-43(35)51(44)47-46-36(25-26-48-47)38-28-30(22-24-45(38)52-46)50-41-18-8-3-13-33(41)34-14-4-9-19-42(34)50/h1-28H
InChIKeyNULDMJXIECQTHG-UHFFFAOYSA-N
XLogP12.74
TPSA27.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.84
LogP ≤ 512.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-carbazol-9-yl-1-(3-carbazol-9-ylcarbazol-9-yl)-[1]benzothiolo[2,3-c]pyridine?
The IUPAC name of 6-carbazol-9-yl-1-(3-carbazol-9-ylcarbazol-9-yl)-[1]benzothiolo[2,3-c]pyridine (CID 59413767) is 6-carbazol-9-yl-1-(3-carbazol-9-ylcarbazol-9-yl)-[1]benzothiolo[2,3-c]pyridine.
What is the SMILES notation for 6-carbazol-9-yl-1-(3-carbazol-9-ylcarbazol-9-yl)-[1]benzothiolo[2,3-c]pyridine?
The canonical SMILES for 6-carbazol-9-yl-1-(3-carbazol-9-ylcarbazol-9-yl)-[1]benzothiolo[2,3-c]pyridine is c1ccc2c(c1)c1ccccc1n2-c1ccc2sc3c(-n4c5ccccc5c5cc(-n6c7ccccc7c7ccccc76)ccc54)nccc3c2c1.
What is the InChIKey of 6-carbazol-9-yl-1-(3-carbazol-9-ylcarbazol-9-yl)-[1]benzothiolo[2,3-c]pyridine?
The InChIKey is NULDMJXIECQTHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H28N4S/c1-6-16-39-31(11-1)32-12-2-7-17-40(32)49(39)29-21-23-44-37(27-29)35-15-5-10-20-43(35)51(44)47-46-36(25-26-48-47)38-28-30(22-24-45(38)52-46)50-41-18-8-3-13-33(41)34-14-4-9-19-42(34)50/h1-28H.
What are the key properties of 6-carbazol-9-yl-1-(3-carbazol-9-ylcarbazol-9-yl)-[1]benzothiolo[2,3-c]pyridine?
6-carbazol-9-yl-1-(3-carbazol-9-ylcarbazol-9-yl)-[1]benzothiolo[2,3-c]pyridine has a molecular weight of 680.84 g/mol, XLogP of 12.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-carbazol-9-yl-1-(3-carbazol-9-ylcarbazol-9-yl)-[1]benzothiolo[2,3-c]pyridine is sourced from PubChem (CID 59413767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).