2-benzo[b]carbazol-5-yl-3-(9-phenylcarbazol-4-yl)-[1]benzothiolo[2,3-b]pyrazine

C44H26N4S — CID 146391659

IUPAC2-benzo[b]carbazol-5-yl-3-(9-phenylcarbazol-4-yl)-[1]benzothiolo[2,3-b]pyrazine
SMILESc1ccc(-n2c3ccccc3c3c(-c4nc5sc6ccccc6c5nc4-n4c5ccccc5c5cc6ccccc6cc54)cccc32)cc1
InChIInChI=1S/C44H26N4S/c1-2-15-29(16-3-1)47-36-22-10-7-18-31(36)40-33(20-12-23-37(40)47)41-43(45-42-32-19-8-11-24-39(32)49-44(42)46-41)48-35-21-9-6-17-30(35)34-25-27-13-4-5-14-28(27)26-38(34)48/h1-26H
InChIKeySQOHIFORDSPFHD-UHFFFAOYSA-N
MW642.79 g/mol
LogP11.86
Rot. Bonds3

About 2-benzo[b]carbazol-5-yl-3-(9-phenylcarbazol-4-yl)-[1]benzothiolo[2,3-b]pyrazine

2-benzo[b]carbazol-5-yl-3-(9-phenylcarbazol-4-yl)-[1]benzothiolo[2,3-b]pyrazine (PubChem CID 146391659) has the molecular formula C44H26N4S and a molecular weight of 642.79 g/mol. Its IUPAC name is 2-benzo[b]carbazol-5-yl-3-(9-phenylcarbazol-4-yl)-[1]benzothiolo[2,3-b]pyrazine.

Molecular Properties

Compound Name2-benzo[b]carbazol-5-yl-3-(9-phenylcarbazol-4-yl)-[1]benzothiolo[2,3-b]pyrazine
PubChem CID146391659
Molecular FormulaC44H26N4S
Molecular Weight642.79 g/mol
Exact Mass642.19
IUPAC Name2-benzo[b]carbazol-5-yl-3-(9-phenylcarbazol-4-yl)-[1]benzothiolo[2,3-b]pyrazine
SMILESc1ccc(-n2c3ccccc3c3c(-c4nc5sc6ccccc6c5nc4-n4c5ccccc5c5cc6ccccc6cc54)cccc32)cc1
InChIInChI=1S/C44H26N4S/c1-2-15-29(16-3-1)47-36-22-10-7-18-31(36)40-33(20-12-23-37(40)47)41-43(45-42-32-19-8-11-24-39(32)49-44(42)46-41)48-35-21-9-6-17-30(35)34-25-27-13-4-5-14-28(27)26-38(34)48/h1-26H
InChIKeySQOHIFORDSPFHD-UHFFFAOYSA-N
XLogP11.86
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.79
LogP ≤ 511.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-benzo[b]carbazol-5-yl-3-dibenzofuran-1-yl-[1]benzothiolo[2,3-b]pyrazine
CID 146391818
11-benzo[b]carbazol-5-yl-5-[3-(9-phenylcarbazol-4-yl)quinoxalin-2-yl]benzo[b]carbazole
CID 146374584
2-benzo[b]carbazol-5-yl-3-phenanthren-3-yl-[1]benzothiolo[2,3-b]pyrazine
CID 146181623
2-benzo[b]carbazol-5-yl-6-phenyl-4-(9-phenylcarbazol-4-yl)-[1]benzothiolo[2,3-d]pyrimidine
CID 146391915
2-benzo[b]carbazol-5-yl-3-(9,9'-spirobi[fluorene]-2-yl)-[1]benzothiolo[2,3-b]pyrazine
CID 149083307
2-(13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaen-13-yl)-3-(9-phenylcarbazol-4-yl)-[1]benzofuro[2,3-b]pyrazine;2-(13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaen-13-yl)-3-(9-phenylcarbazol-4-yl)-[1]benzothiolo[2,3-b]pyrazine;13-[9,9-dimethyl-2-(9-phenylcarbazol-4-yl)indeno[1,2-b]pyrazin-3-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaene;13-[3-(9-phenylcarbazol-4-yl)benzo[h]quinoxalin-2-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaene
CID 163785773
3-benzo[b]carbazol-5-yl-2-(9,9-diphenylfluoren-4-yl)-[1]benzothiolo[2,3-b]pyrazine
CID 146391949
5-[4-[4,6-bis(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]-3-dibenzothiophen-3-ylphenyl]benzo[b]carbazole
CID 155430722
3-benzo[b]carbazol-5-yl-2-(9-phenylcarbazol-2-yl)-[1]benzothiolo[2,3-b]pyrazine;11H-benzo[b]fluorene;3-chloro-2-(9-phenylcarbazol-2-yl)-[1]benzothiolo[2,3-b]pyrazine
CID 160676870
5-[4-[4-dibenzothiophen-1-yl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]benzo[b]carbazole
CID 155040156
5-[1-[4-phenyl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]benzo[b]carbazole
CID 155039621
3-benzo[b]carbazol-5-yl-2-(9,9'-spirobi[fluorene]-2-yl)-[1]benzothiolo[2,3-b]pyrazine
CID 146391929

Frequently Asked Questions

What is the IUPAC name of 2-benzo[b]carbazol-5-yl-3-(9-phenylcarbazol-4-yl)-[1]benzothiolo[2,3-b]pyrazine?
The IUPAC name of 2-benzo[b]carbazol-5-yl-3-(9-phenylcarbazol-4-yl)-[1]benzothiolo[2,3-b]pyrazine (CID 146391659) is 2-benzo[b]carbazol-5-yl-3-(9-phenylcarbazol-4-yl)-[1]benzothiolo[2,3-b]pyrazine.
What is the SMILES notation for 2-benzo[b]carbazol-5-yl-3-(9-phenylcarbazol-4-yl)-[1]benzothiolo[2,3-b]pyrazine?
The canonical SMILES for 2-benzo[b]carbazol-5-yl-3-(9-phenylcarbazol-4-yl)-[1]benzothiolo[2,3-b]pyrazine is c1ccc(-n2c3ccccc3c3c(-c4nc5sc6ccccc6c5nc4-n4c5ccccc5c5cc6ccccc6cc54)cccc32)cc1.
What is the InChIKey of 2-benzo[b]carbazol-5-yl-3-(9-phenylcarbazol-4-yl)-[1]benzothiolo[2,3-b]pyrazine?
The InChIKey is SQOHIFORDSPFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N4S/c1-2-15-29(16-3-1)47-36-22-10-7-18-31(36)40-33(20-12-23-37(40)47)41-43(45-42-32-19-8-11-24-39(32)49-44(42)46-41)48-35-21-9-6-17-30(35)34-25-27-13-4-5-14-28(27)26-38(34)48/h1-26H.
What are the key properties of 2-benzo[b]carbazol-5-yl-3-(9-phenylcarbazol-4-yl)-[1]benzothiolo[2,3-b]pyrazine?
2-benzo[b]carbazol-5-yl-3-(9-phenylcarbazol-4-yl)-[1]benzothiolo[2,3-b]pyrazine has a molecular weight of 642.79 g/mol, XLogP of 11.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzo[b]carbazol-5-yl-3-(9-phenylcarbazol-4-yl)-[1]benzothiolo[2,3-b]pyrazine is sourced from PubChem (CID 146391659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).