1-[3-(9-dibenzothiophen-4-ylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[2,3-c]pyridine

C47H27N3S2 — CID 58479590

IUPAC1-[3-(9-dibenzothiophen-4-ylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[2,3-c]pyridine
SMILESc1ccc2c(c1)sc1c(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5nccc6c5sc5ccccc56)ccc43)cccc12
InChIInChI=1S/C47H27N3S2/c1-5-15-38-30(10-1)36-26-28(20-22-40(36)49(38)42-17-9-14-34-32-12-3-7-18-43(32)51-45(34)42)29-21-23-41-37(27-29)31-11-2-6-16-39(31)50(41)47-46-35(24-25-48-47)33-13-4-8-19-44(33)52-46/h1-27H
InChIKeyRITUHQXOJRFAKE-UHFFFAOYSA-N
MW697.89 g/mol
LogP13.68
Rot. Bonds3

About 1-[3-(9-dibenzothiophen-4-ylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[2,3-c]pyridine

1-[3-(9-dibenzothiophen-4-ylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[2,3-c]pyridine (PubChem CID 58479590) has the molecular formula C47H27N3S2 and a molecular weight of 697.89 g/mol. Its IUPAC name is 1-[3-(9-dibenzothiophen-4-ylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[2,3-c]pyridine.

Molecular Properties

Compound Name1-[3-(9-dibenzothiophen-4-ylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[2,3-c]pyridine
PubChem CID58479590
Molecular FormulaC47H27N3S2
Molecular Weight697.89 g/mol
Exact Mass697.16
IUPAC Name1-[3-(9-dibenzothiophen-4-ylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[2,3-c]pyridine
SMILESc1ccc2c(c1)sc1c(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5nccc6c5sc5ccccc56)ccc43)cccc12
InChIInChI=1S/C47H27N3S2/c1-5-15-38-30(10-1)36-26-28(20-22-40(36)49(38)42-17-9-14-34-32-12-3-7-18-43(32)51-45(34)42)29-21-23-41-37(27-29)31-11-2-6-16-39(31)50(41)47-46-35(24-25-48-47)33-13-4-8-19-44(33)52-46/h1-27H
InChIKeyRITUHQXOJRFAKE-UHFFFAOYSA-N
XLogP13.68
TPSA22.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.89
LogP ≤ 513.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-[9-([1]benzothiolo[2,3-c]pyridin-1-yl)carbazol-3-yl]carbazol-9-yl]-[1]benzothiolo[2,3-c]pyridine;1-[3-(9-dibenzofuran-4-ylcarbazol-3-yl)carbazol-9-yl]-[1]benzofuro[2,3-c]pyridine
CID 158552682
9-(8-dibenzothiophen-2-yldibenzothiophen-4-yl)-3-phenylcarbazole
CID 146725670
3-(9-dibenzothiophen-4-ylcarbazol-3-yl)-9-(4-phenylphenyl)carbazole
CID 118014170
3,9-bis(9-phenylcarbazol-3-yl)carbazole;1,6-di(carbazol-9-yl)-[1]benzothiolo[2,3-c]pyridine
CID 159771301
1-(3-carbazol-9-ylcarbazol-9-yl)-6-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-c]pyridine
CID 59413726
3-(6-carbazol-9-yl-8-phenyldibenzothiophen-2-yl)-9-dibenzothiophen-4-ylcarbazole
CID 58059112
3-(9-dibenzothiophen-4-ylcarbazol-2-yl)-9-phenylcarbazole
CID 70658946
9-(8-dibenzothiophen-3-yldibenzothiophen-4-yl)-3-phenylcarbazole
CID 147466855
7-carbazol-9-yl-9,20-dithia-6-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene
CID 138640758
2-(9-dibenzothiophen-4-ylcarbazol-3-yl)-9-(4-triphenylen-2-ylphenyl)carbazole
CID 88878120
3-(9H-carbazol-2-yl)-9-dibenzothiophen-4-ylcarbazole
CID 118534268
6-[3-(9-dibenzothiophen-4-ylcarbazol-3-yl)carbazol-9-yl]dibenzothiophene-4-carbonitrile
CID 90194308

Frequently Asked Questions

What is the IUPAC name of 1-[3-(9-dibenzothiophen-4-ylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[2,3-c]pyridine?
The IUPAC name of 1-[3-(9-dibenzothiophen-4-ylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[2,3-c]pyridine (CID 58479590) is 1-[3-(9-dibenzothiophen-4-ylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[2,3-c]pyridine.
What is the SMILES notation for 1-[3-(9-dibenzothiophen-4-ylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[2,3-c]pyridine?
The canonical SMILES for 1-[3-(9-dibenzothiophen-4-ylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[2,3-c]pyridine is c1ccc2c(c1)sc1c(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5nccc6c5sc5ccccc56)ccc43)cccc12.
What is the InChIKey of 1-[3-(9-dibenzothiophen-4-ylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[2,3-c]pyridine?
The InChIKey is RITUHQXOJRFAKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H27N3S2/c1-5-15-38-30(10-1)36-26-28(20-22-40(36)49(38)42-17-9-14-34-32-12-3-7-18-43(32)51-45(34)42)29-21-23-41-37(27-29)31-11-2-6-16-39(31)50(41)47-46-35(24-25-48-47)33-13-4-8-19-44(33)52-46/h1-27H.
What are the key properties of 1-[3-(9-dibenzothiophen-4-ylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[2,3-c]pyridine?
1-[3-(9-dibenzothiophen-4-ylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[2,3-c]pyridine has a molecular weight of 697.89 g/mol, XLogP of 13.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(9-dibenzothiophen-4-ylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[2,3-c]pyridine is sourced from PubChem (CID 58479590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).