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

C47H28N4S — CID 59413772

IUPAC1-carbazol-9-yl-6-(3-carbazol-9-ylcarbazol-9-yl)-[1]benzothiolo[2,3-c]pyridine
SMILESc1ccc2c(c1)c1ccccc1n2-c1ccc2c(c1)c1ccccc1n2-c1ccc2sc3c(-n4c5ccccc5c5ccccc54)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)35-15-5-8-18-41(35)50(44)30-22-24-45-38(28-30)36-25-26-48-47(46(36)52-45)51-42-19-9-3-13-33(42)34-14-4-10-20-43(34)51/h1-28H
InChIKeyLYWCENLFTQHYRX-UHFFFAOYSA-N
MW680.84 g/mol
LogP12.74
Rot. Bonds3

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

1-carbazol-9-yl-6-(3-carbazol-9-ylcarbazol-9-yl)-[1]benzothiolo[2,3-c]pyridine (PubChem CID 59413772) has the molecular formula C47H28N4S and a molecular weight of 680.84 g/mol. Its IUPAC name is 1-carbazol-9-yl-6-(3-carbazol-9-ylcarbazol-9-yl)-[1]benzothiolo[2,3-c]pyridine.

Molecular Properties

Compound Name1-carbazol-9-yl-6-(3-carbazol-9-ylcarbazol-9-yl)-[1]benzothiolo[2,3-c]pyridine
PubChem CID59413772
Molecular FormulaC47H28N4S
Molecular Weight680.84 g/mol
Exact Mass680.20
IUPAC Name1-carbazol-9-yl-6-(3-carbazol-9-ylcarbazol-9-yl)-[1]benzothiolo[2,3-c]pyridine
SMILESc1ccc2c(c1)c1ccccc1n2-c1ccc2c(c1)c1ccccc1n2-c1ccc2sc3c(-n4c5ccccc5c5ccccc54)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)35-15-5-8-18-41(35)50(44)30-22-24-45-38(28-30)36-25-26-48-47(46(36)52-45)51-42-19-9-3-13-33(42)34-14-4-10-20-43(34)51/h1-28H
InChIKeyLYWCENLFTQHYRX-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 1-carbazol-9-yl-6-(3-carbazol-9-ylcarbazol-9-yl)-[1]benzothiolo[2,3-c]pyridine?
The IUPAC name of 1-carbazol-9-yl-6-(3-carbazol-9-ylcarbazol-9-yl)-[1]benzothiolo[2,3-c]pyridine (CID 59413772) is 1-carbazol-9-yl-6-(3-carbazol-9-ylcarbazol-9-yl)-[1]benzothiolo[2,3-c]pyridine.
What is the SMILES notation for 1-carbazol-9-yl-6-(3-carbazol-9-ylcarbazol-9-yl)-[1]benzothiolo[2,3-c]pyridine?
The canonical SMILES for 1-carbazol-9-yl-6-(3-carbazol-9-ylcarbazol-9-yl)-[1]benzothiolo[2,3-c]pyridine is c1ccc2c(c1)c1ccccc1n2-c1ccc2c(c1)c1ccccc1n2-c1ccc2sc3c(-n4c5ccccc5c5ccccc54)nccc3c2c1.
What is the InChIKey of 1-carbazol-9-yl-6-(3-carbazol-9-ylcarbazol-9-yl)-[1]benzothiolo[2,3-c]pyridine?
The InChIKey is LYWCENLFTQHYRX-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)35-15-5-8-18-41(35)50(44)30-22-24-45-38(28-30)36-25-26-48-47(46(36)52-45)51-42-19-9-3-13-33(42)34-14-4-10-20-43(34)51/h1-28H.
What are the key properties of 1-carbazol-9-yl-6-(3-carbazol-9-ylcarbazol-9-yl)-[1]benzothiolo[2,3-c]pyridine?
1-carbazol-9-yl-6-(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 1-carbazol-9-yl-6-(3-carbazol-9-ylcarbazol-9-yl)-[1]benzothiolo[2,3-c]pyridine is sourced from PubChem (CID 59413772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).