3,8-bis(3-benzo[a]carbazol-11-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine

C54H32N4S — CID 146600800

IUPAC3,8-bis(3-benzo[a]carbazol-11-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine
SMILESc1cc(-c2ccc3sc4nc(-c5cccc(-n6c7ccccc7c7ccc8ccccc8c76)c5)cnc4c3c2)cc(-n2c3ccccc3c3ccc4ccccc4c32)c1
InChIInChI=1S/C54H32N4S/c1-3-17-40-33(11-1)23-26-44-42-19-5-7-21-48(42)57(52(40)44)38-15-9-13-35(29-38)36-25-28-50-46(31-36)51-54(59-50)56-47(32-55-51)37-14-10-16-39(30-37)58-49-22-8-6-20-43(49)45-27-24-34-12-2-4-18-41(34)53(45)58/h1-32H
InChIKeyKQQHBTDBSOMPKU-UHFFFAOYSA-N
MW768.94 g/mol
LogP14.68
Rot. Bonds4

About 3,8-bis(3-benzo[a]carbazol-11-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine

3,8-bis(3-benzo[a]carbazol-11-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine (PubChem CID 146600800) has the molecular formula C54H32N4S and a molecular weight of 768.94 g/mol. Its IUPAC name is 3,8-bis(3-benzo[a]carbazol-11-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine.

Molecular Properties

Compound Name3,8-bis(3-benzo[a]carbazol-11-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine
PubChem CID146600800
Molecular FormulaC54H32N4S
Molecular Weight768.94 g/mol
Exact Mass768.23
IUPAC Name3,8-bis(3-benzo[a]carbazol-11-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine
SMILESc1cc(-c2ccc3sc4nc(-c5cccc(-n6c7ccccc7c7ccc8ccccc8c76)c5)cnc4c3c2)cc(-n2c3ccccc3c3ccc4ccccc4c32)c1
InChIInChI=1S/C54H32N4S/c1-3-17-40-33(11-1)23-26-44-42-19-5-7-21-48(42)57(52(40)44)38-15-9-13-35(29-38)36-25-28-50-46(31-36)51-54(59-50)56-47(32-55-51)37-14-10-16-39(30-37)58-49-22-8-6-20-43(49)45-27-24-34-12-2-4-18-41(34)53(45)58/h1-32H
InChIKeyKQQHBTDBSOMPKU-UHFFFAOYSA-N
XLogP14.68
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.94
LogP ≤ 514.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2,8-bis(3-carbazol-9-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine;3-dibenzothiophen-4-yl-8-(3-dibenzothiophen-4-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine
CID 158587885
14-[3-(3-benzo[a]carbazol-11-ylphenyl)phenyl]-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene
CID 137456617
19-(3-carbazol-9-ylphenyl)-5,10-diphenyl-23-thia-15,25-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2(7),3,5,8(13),9,11,15,17(22),18,20,24-dodecaene
CID 139337210
8-(9-dibenzothiophen-1-ylcarbazol-3-yl)-11-(3-phenylphenyl)benzo[a]carbazole
CID 167243638
2-(3-carbazol-9-ylphenyl)-8-dibenzothiophen-4-yl-[1]benzothiolo[2,3-b]pyrazine
CID 146600253
11-[3-[4-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzo[a]carbazole
CID 166915375
3-(3-carbazol-9-ylphenyl)-6,11-diphenylphenanthro[9,10-b]pyrazine
CID 58410317
11-[3-[6-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-2-pyridinyl]phenyl]benzo[a]carbazole
CID 144568618
18-[3-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-21-thia-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene
CID 137456715
12-[3-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 167192716
12-[3-[2,6-bis[3-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]pyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 126630823
6,11-diphenyl-3-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]phenanthro[9,10-b]pyrazine
CID 118682663

Frequently Asked Questions

What is the IUPAC name of 3,8-bis(3-benzo[a]carbazol-11-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine?
The IUPAC name of 3,8-bis(3-benzo[a]carbazol-11-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine (CID 146600800) is 3,8-bis(3-benzo[a]carbazol-11-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine.
What is the SMILES notation for 3,8-bis(3-benzo[a]carbazol-11-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine?
The canonical SMILES for 3,8-bis(3-benzo[a]carbazol-11-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine is c1cc(-c2ccc3sc4nc(-c5cccc(-n6c7ccccc7c7ccc8ccccc8c76)c5)cnc4c3c2)cc(-n2c3ccccc3c3ccc4ccccc4c32)c1.
What is the InChIKey of 3,8-bis(3-benzo[a]carbazol-11-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine?
The InChIKey is KQQHBTDBSOMPKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H32N4S/c1-3-17-40-33(11-1)23-26-44-42-19-5-7-21-48(42)57(52(40)44)38-15-9-13-35(29-38)36-25-28-50-46(31-36)51-54(59-50)56-47(32-55-51)37-14-10-16-39(30-37)58-49-22-8-6-20-43(49)45-27-24-34-12-2-4-18-41(34)53(45)58/h1-32H.
What are the key properties of 3,8-bis(3-benzo[a]carbazol-11-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine?
3,8-bis(3-benzo[a]carbazol-11-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine has a molecular weight of 768.94 g/mol, XLogP of 14.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-bis(3-benzo[a]carbazol-11-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine is sourced from PubChem (CID 146600800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).