3-benzo[b]carbazol-5-yl-2,7-diphenyl-[1]benzothiolo[2,3-b]pyrazine

C38H23N3S — CID 137433490

IUPAC3-benzo[b]carbazol-5-yl-2,7-diphenyl-[1]benzothiolo[2,3-b]pyrazine
SMILESc1ccc(-c2ccc3c(c2)sc2nc(-n4c5ccccc5c5cc6ccccc6cc54)c(-c4ccccc4)nc23)cc1
InChIInChI=1S/C38H23N3S/c1-3-11-24(12-4-1)28-19-20-30-34(23-28)42-38-36(30)39-35(25-13-5-2-6-14-25)37(40-38)41-32-18-10-9-17-29(32)31-21-26-15-7-8-16-27(26)22-33(31)41/h1-23H
InChIKeyNXYUBDOQQJFXHZ-UHFFFAOYSA-N
MW553.69 g/mol
LogP10.43
Rot. Bonds3

About 3-benzo[b]carbazol-5-yl-2,7-diphenyl-[1]benzothiolo[2,3-b]pyrazine

3-benzo[b]carbazol-5-yl-2,7-diphenyl-[1]benzothiolo[2,3-b]pyrazine (PubChem CID 137433490) has the molecular formula C38H23N3S and a molecular weight of 553.69 g/mol. Its IUPAC name is 3-benzo[b]carbazol-5-yl-2,7-diphenyl-[1]benzothiolo[2,3-b]pyrazine.

Molecular Properties

Compound Name3-benzo[b]carbazol-5-yl-2,7-diphenyl-[1]benzothiolo[2,3-b]pyrazine
PubChem CID137433490
Molecular FormulaC38H23N3S
Molecular Weight553.69 g/mol
Exact Mass553.16
IUPAC Name3-benzo[b]carbazol-5-yl-2,7-diphenyl-[1]benzothiolo[2,3-b]pyrazine
SMILESc1ccc(-c2ccc3c(c2)sc2nc(-n4c5ccccc5c5cc6ccccc6cc54)c(-c4ccccc4)nc23)cc1
InChIInChI=1S/C38H23N3S/c1-3-11-24(12-4-1)28-19-20-30-34(23-28)42-38-36(30)39-35(25-13-5-2-6-14-25)37(40-38)41-32-18-10-9-17-29(32)31-21-26-15-7-8-16-27(26)22-33(31)41/h1-23H
InChIKeyNXYUBDOQQJFXHZ-UHFFFAOYSA-N
XLogP10.43
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.69
LogP ≤ 510.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-benzo[b]carbazol-5-yl-7-(7,8-dihydronaphthalen-2-yl)-2-phenyl-[1]benzothiolo[2,3-b]pyrazine
CID 166944945
5-(3-dibenzothiophen-3-yl-7-phenylquinoxalin-2-yl)benzo[b]carbazole
CID 139361418
14-[3-(4-phenylphenyl)-[1]benzothiolo[2,3-b]pyrazin-2-yl]-18-thia-14-azaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.020,25]octacosa-1,3(15),4,6,8,10,12,16,19(28),20,22,24,26-tridecaene
CID 134224853
2-benzo[b]carbazol-5-yl-3-phenanthren-3-yl-[1]benzothiolo[2,3-b]pyrazine
CID 146181623
3-benzo[b]carbazol-5-yl-2-(9,9'-spirobi[fluorene]-2-yl)-[1]benzothiolo[2,3-b]pyrazine
CID 146391929
16-(3-naphthalen-2-yl-[1]benzothiolo[2,3-b]pyrazin-2-yl)-12-thia-16-azahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
CID 146554605
2-benzo[b]carbazol-5-yl-3-(9,9'-spirobi[fluorene]-2-yl)-[1]benzothiolo[2,3-b]pyrazine
CID 149083307
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
3-benzo[b]carbazol-5-yl-2-(9,9-diphenylfluoren-4-yl)-[1]benzothiolo[2,3-b]pyrazine
CID 146391949
5-(2-dibenzothiophen-3-ylquinazolin-4-yl)benzo[b]carbazole
CID 139361804
21-[9-(2-phenyl-[1]benzothiolo[2,3-b]pyrazin-3-yl)carbazol-2-yl]-8-thia-1-azahexacyclo[11.10.1.02,7.09,24.014,23.015,20]tetracosa-2,4,6,9,11,13(24),14(23),15,17,19,21-undecaene
CID 163447462
2-benzo[b]carbazol-5-yl-3-(9-phenylcarbazol-4-yl)-[1]benzothiolo[2,3-b]pyrazine
CID 146391659

Frequently Asked Questions

What is the IUPAC name of 3-benzo[b]carbazol-5-yl-2,7-diphenyl-[1]benzothiolo[2,3-b]pyrazine?
The IUPAC name of 3-benzo[b]carbazol-5-yl-2,7-diphenyl-[1]benzothiolo[2,3-b]pyrazine (CID 137433490) is 3-benzo[b]carbazol-5-yl-2,7-diphenyl-[1]benzothiolo[2,3-b]pyrazine.
What is the SMILES notation for 3-benzo[b]carbazol-5-yl-2,7-diphenyl-[1]benzothiolo[2,3-b]pyrazine?
The canonical SMILES for 3-benzo[b]carbazol-5-yl-2,7-diphenyl-[1]benzothiolo[2,3-b]pyrazine is c1ccc(-c2ccc3c(c2)sc2nc(-n4c5ccccc5c5cc6ccccc6cc54)c(-c4ccccc4)nc23)cc1.
What is the InChIKey of 3-benzo[b]carbazol-5-yl-2,7-diphenyl-[1]benzothiolo[2,3-b]pyrazine?
The InChIKey is NXYUBDOQQJFXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H23N3S/c1-3-11-24(12-4-1)28-19-20-30-34(23-28)42-38-36(30)39-35(25-13-5-2-6-14-25)37(40-38)41-32-18-10-9-17-29(32)31-21-26-15-7-8-16-27(26)22-33(31)41/h1-23H.
What are the key properties of 3-benzo[b]carbazol-5-yl-2,7-diphenyl-[1]benzothiolo[2,3-b]pyrazine?
3-benzo[b]carbazol-5-yl-2,7-diphenyl-[1]benzothiolo[2,3-b]pyrazine has a molecular weight of 553.69 g/mol, XLogP of 10.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzo[b]carbazol-5-yl-2,7-diphenyl-[1]benzothiolo[2,3-b]pyrazine is sourced from PubChem (CID 137433490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).