3,8-bis(7-phenylindolo[2,3-b]carbazol-5-yl)-[1]benzothiolo[2,3-b]pyrazine

C58H34N6S — CID 146600324

IUPAC3,8-bis(7-phenylindolo[2,3-b]carbazol-5-yl)-[1]benzothiolo[2,3-b]pyrazine
SMILESc1ccc(-n2c3ccccc3c3cc4c5ccccc5n(-c5ccc6sc7nc(-n8c9ccccc9c9cc%10c%11ccccc%11n(-c%11ccccc%11)c%10cc98)cnc7c6c5)c4cc32)cc1
InChIInChI=1S/C58H34N6S/c1-3-15-35(16-4-1)61-47-23-11-7-19-38(47)42-30-44-40-21-9-13-25-49(40)63(53(44)32-51(42)61)37-27-28-55-46(29-37)57-58(65-55)60-56(34-59-57)64-50-26-14-10-22-41(50)45-31-43-39-20-8-12-24-48(39)62(52(43)33-54(45)64)36-17-5-2-6-18-36/h1-34H
InChIKeyQAIZTNGGDNYZDK-UHFFFAOYSA-N
MW847.02 g/mol
LogP15.23
Rot. Bonds4

About 3,8-bis(7-phenylindolo[2,3-b]carbazol-5-yl)-[1]benzothiolo[2,3-b]pyrazine

3,8-bis(7-phenylindolo[2,3-b]carbazol-5-yl)-[1]benzothiolo[2,3-b]pyrazine (PubChem CID 146600324) has the molecular formula C58H34N6S and a molecular weight of 847.02 g/mol. Its IUPAC name is 3,8-bis(7-phenylindolo[2,3-b]carbazol-5-yl)-[1]benzothiolo[2,3-b]pyrazine.

Molecular Properties

Compound Name3,8-bis(7-phenylindolo[2,3-b]carbazol-5-yl)-[1]benzothiolo[2,3-b]pyrazine
PubChem CID146600324
Molecular FormulaC58H34N6S
Molecular Weight847.02 g/mol
Exact Mass846.26
IUPAC Name3,8-bis(7-phenylindolo[2,3-b]carbazol-5-yl)-[1]benzothiolo[2,3-b]pyrazine
SMILESc1ccc(-n2c3ccccc3c3cc4c5ccccc5n(-c5ccc6sc7nc(-n8c9ccccc9c9cc%10c%11ccccc%11n(-c%11ccccc%11)c%10cc98)cnc7c6c5)c4cc32)cc1
InChIInChI=1S/C58H34N6S/c1-3-15-35(16-4-1)61-47-23-11-7-19-38(47)42-30-44-40-21-9-13-25-49(40)63(53(44)32-51(42)61)37-27-28-55-46(29-37)57-58(65-55)60-56(34-59-57)64-50-26-14-10-22-41(50)45-31-43-39-20-8-12-24-48(39)62(52(43)33-54(45)64)36-17-5-2-6-18-36/h1-34H
InChIKeyQAIZTNGGDNYZDK-UHFFFAOYSA-N
XLogP15.23
TPSA45.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.02
LogP ≤ 515.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3,8-bis(7-phenylindolo[2,3-b]carbazol-5-yl)-[1]benzothiolo[2,3-b]pyrazine?
The IUPAC name of 3,8-bis(7-phenylindolo[2,3-b]carbazol-5-yl)-[1]benzothiolo[2,3-b]pyrazine (CID 146600324) is 3,8-bis(7-phenylindolo[2,3-b]carbazol-5-yl)-[1]benzothiolo[2,3-b]pyrazine.
What is the SMILES notation for 3,8-bis(7-phenylindolo[2,3-b]carbazol-5-yl)-[1]benzothiolo[2,3-b]pyrazine?
The canonical SMILES for 3,8-bis(7-phenylindolo[2,3-b]carbazol-5-yl)-[1]benzothiolo[2,3-b]pyrazine is c1ccc(-n2c3ccccc3c3cc4c5ccccc5n(-c5ccc6sc7nc(-n8c9ccccc9c9cc%10c%11ccccc%11n(-c%11ccccc%11)c%10cc98)cnc7c6c5)c4cc32)cc1.
What is the InChIKey of 3,8-bis(7-phenylindolo[2,3-b]carbazol-5-yl)-[1]benzothiolo[2,3-b]pyrazine?
The InChIKey is QAIZTNGGDNYZDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H34N6S/c1-3-15-35(16-4-1)61-47-23-11-7-19-38(47)42-30-44-40-21-9-13-25-49(40)63(53(44)32-51(42)61)37-27-28-55-46(29-37)57-58(65-55)60-56(34-59-57)64-50-26-14-10-22-41(50)45-31-43-39-20-8-12-24-48(39)62(52(43)33-54(45)64)36-17-5-2-6-18-36/h1-34H.
What are the key properties of 3,8-bis(7-phenylindolo[2,3-b]carbazol-5-yl)-[1]benzothiolo[2,3-b]pyrazine?
3,8-bis(7-phenylindolo[2,3-b]carbazol-5-yl)-[1]benzothiolo[2,3-b]pyrazine has a molecular weight of 847.02 g/mol, XLogP of 15.23, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-bis(7-phenylindolo[2,3-b]carbazol-5-yl)-[1]benzothiolo[2,3-b]pyrazine is sourced from PubChem (CID 146600324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).