6,7,8-tri(carbazol-9-yl)-[1]benzothiolo[2,3-b]pyrazine

C46H27N5S — CID 134351439

IUPAC6,7,8-tri(carbazol-9-yl)-[1]benzothiolo[2,3-b]pyrazine
SMILESc1ccc2c(c1)c1ccccc1n2-c1cc2c(sc3nccnc32)c(-n2c3ccccc3c3ccccc32)c1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C46H27N5S/c1-7-19-35-28(13-1)29-14-2-8-20-36(29)49(35)41-27-34-42-46(48-26-25-47-42)52-45(34)44(51-39-23-11-5-17-32(39)33-18-6-12-24-40(33)51)43(41)50-37-21-9-3-15-30(37)31-16-4-10-22-38(31)50/h1-27H
InChIKeyAHVSQBVBQYPAFE-UHFFFAOYSA-N
MW681.82 g/mol
LogP12.14
Rot. Bonds3

About 6,7,8-tri(carbazol-9-yl)-[1]benzothiolo[2,3-b]pyrazine

6,7,8-tri(carbazol-9-yl)-[1]benzothiolo[2,3-b]pyrazine (PubChem CID 134351439) has the molecular formula C46H27N5S and a molecular weight of 681.82 g/mol. Its IUPAC name is 6,7,8-tri(carbazol-9-yl)-[1]benzothiolo[2,3-b]pyrazine.

Molecular Properties

Compound Name6,7,8-tri(carbazol-9-yl)-[1]benzothiolo[2,3-b]pyrazine
PubChem CID134351439
Molecular FormulaC46H27N5S
Molecular Weight681.82 g/mol
Exact Mass681.20
IUPAC Name6,7,8-tri(carbazol-9-yl)-[1]benzothiolo[2,3-b]pyrazine
SMILESc1ccc2c(c1)c1ccccc1n2-c1cc2c(sc3nccnc32)c(-n2c3ccccc3c3ccccc32)c1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C46H27N5S/c1-7-19-35-28(13-1)29-14-2-8-20-36(29)49(35)41-27-34-42-46(48-26-25-47-42)52-45(34)44(51-39-23-11-5-17-32(39)33-18-6-12-24-40(33)51)43(41)50-37-21-9-3-15-30(37)31-16-4-10-22-38(31)50/h1-27H
InChIKeyAHVSQBVBQYPAFE-UHFFFAOYSA-N
XLogP12.14
TPSA40.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.82
LogP ≤ 512.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6,7-di(carbazol-9-yl)-[1]benzothiolo[2,3-b]pyrazine
CID 134351429
6,7,8,9-tetra(carbazol-9-yl)-[1]benzothiolo[2,3-b]pyrazine
CID 134351404
5-[2,3,4,5-tetrakis(pyrido[3,2-b]indol-5-yl)phenyl]pyrido[3,2-b]indole
CID 155141325
8-[2-carbazol-9-yl-5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-(3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 135131420
6,7,8,9-tetra(carbazol-9-yl)-[1]benzoselenolo[2,3-b]pyrazine;6,7,8-tri(carbazol-9-yl)-[1]benzoselenolo[2,3-b]pyrazine;6,8,9-tri(carbazol-9-yl)-[1]benzoselenolo[2,3-b]pyrazine
CID 162263111
6-carbazol-9-yl-8-thia-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
CID 70992961
4,6-bis(3-carbazol-9-ylphenyl)-[1]benzothiolo[3,2-b]pyridine
CID 146606250
2,4-di(carbazol-9-yl)dibenzothiophene-3-carbonitrile
CID 155131777
(8-carbazol-9-yl-[1]benzothiolo[2,3-c]pyridin-1-yl)-diphenyl-(8-pyrido[3,2-b]indol-5-yl-[1]benzothiolo[2,3-c]pyridin-1-yl)silane
CID 140811727
9-[2,3-di(carbazol-9-yl)-5-(4-dibenzothiophen-4-ylphenyl)phenyl]carbazole
CID 163960448
N,N-diphenyl-9-[8-[3-(N-phenylanilino)carbazol-9-yl]quinoxalin-5-yl]carbazol-3-amine
CID 140917952
6-(3-carbazol-9-ylcarbazol-9-yl)-[1]benzothiolo[3,2-b]pyridine
CID 118334713

Frequently Asked Questions

What is the IUPAC name of 6,7,8-tri(carbazol-9-yl)-[1]benzothiolo[2,3-b]pyrazine?
The IUPAC name of 6,7,8-tri(carbazol-9-yl)-[1]benzothiolo[2,3-b]pyrazine (CID 134351439) is 6,7,8-tri(carbazol-9-yl)-[1]benzothiolo[2,3-b]pyrazine.
What is the SMILES notation for 6,7,8-tri(carbazol-9-yl)-[1]benzothiolo[2,3-b]pyrazine?
The canonical SMILES for 6,7,8-tri(carbazol-9-yl)-[1]benzothiolo[2,3-b]pyrazine is c1ccc2c(c1)c1ccccc1n2-c1cc2c(sc3nccnc32)c(-n2c3ccccc3c3ccccc32)c1-n1c2ccccc2c2ccccc21.
What is the InChIKey of 6,7,8-tri(carbazol-9-yl)-[1]benzothiolo[2,3-b]pyrazine?
The InChIKey is AHVSQBVBQYPAFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H27N5S/c1-7-19-35-28(13-1)29-14-2-8-20-36(29)49(35)41-27-34-42-46(48-26-25-47-42)52-45(34)44(51-39-23-11-5-17-32(39)33-18-6-12-24-40(33)51)43(41)50-37-21-9-3-15-30(37)31-16-4-10-22-38(31)50/h1-27H.
What are the key properties of 6,7,8-tri(carbazol-9-yl)-[1]benzothiolo[2,3-b]pyrazine?
6,7,8-tri(carbazol-9-yl)-[1]benzothiolo[2,3-b]pyrazine has a molecular weight of 681.82 g/mol, XLogP of 12.14, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7,8-tri(carbazol-9-yl)-[1]benzothiolo[2,3-b]pyrazine is sourced from PubChem (CID 134351439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).