4-([1]benzothiolo[2,3-c]pyridin-7-yl)-2,3,5,6-tetrakis(1-methylcarbazol-9-yl)benzonitrile

C70H46N6S — CID 139368589

About 4-([1]benzothiolo[2,3-c]pyridin-7-yl)-2,3,5,6-tetrakis(1-methylcarbazol-9-yl)benzonitrile

4-([1]benzothiolo[2,3-c]pyridin-7-yl)-2,3,5,6-tetrakis(1-methylcarbazol-9-yl)benzonitrile (PubChem CID 139368589) has the molecular formula C70H46N6S and a molecular weight of 1003.25 g/mol. Its IUPAC name is 4-([1]benzothiolo[2,3-c]pyridin-7-yl)-2,3,5,6-tetrakis(1-methylcarbazol-9-yl)benzonitrile.

Molecular Properties

• Compound Name: 4-([1]benzothiolo[2,3-c]pyridin-7-yl)-2,3,5,6-tetrakis(1-methylcarbazol-9-yl)benzonitrile
• PubChem CID: 139368589
• Molecular Formula: C70H46N6S
• Molecular Weight: 1003.25 g/mol
• Exact Mass: 1002.35
• IUPAC Name: 4-([1]benzothiolo[2,3-c]pyridin-7-yl)-2,3,5,6-tetrakis(1-methylcarbazol-9-yl)benzonitrile
• SMILES: Cc1cccc2c3ccccc3n(-c3c(C#N)c(-n4c5ccccc5c5cccc(C)c54)c(-n4c5ccccc5c5cccc(C)c54)c(-c4ccc5c(c4)sc4cnccc45)c3-n3c4ccccc4c4cccc(C)c43)c12
• InChI: InChI=1S/C70H46N6S/c1-40-17-13-25-51-45-21-5-9-29-56(45)73(63(40)51)67-55(38-71)68(74-57-30-10-6-22-46(57)52-26-14-18-41(2)64(52)74)70(76-59-32-12-8-24-48(59)54-28-16-20-43(4)66(54)76)62(44-33-34-49-50-35-36-72-39-61(50)77-60(49)37-44)69(67)75-58-31-11-7-23-47(58)53-27-15-19-42(3)65(53)75/h5-37,39H,1-4H3
• InChIKey: SCOQNDWSRHQHSJ-UHFFFAOYSA-N
• XLogP: 18.61
• TPSA: 56.40 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1003.25
LogP ≤ 5	18.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-([1]benzothiolo[2,3-c]pyridin-7-yl)-2,3,5,6-tetrakis(1-methylcarbazol-9-yl)benzonitrile?

The IUPAC name of 4-([1]benzothiolo[2,3-c]pyridin-7-yl)-2,3,5,6-tetrakis(1-methylcarbazol-9-yl)benzonitrile (CID 139368589) is 4-([1]benzothiolo[2,3-c]pyridin-7-yl)-2,3,5,6-tetrakis(1-methylcarbazol-9-yl)benzonitrile.

What is the SMILES notation for 4-([1]benzothiolo[2,3-c]pyridin-7-yl)-2,3,5,6-tetrakis(1-methylcarbazol-9-yl)benzonitrile?

The canonical SMILES for 4-([1]benzothiolo[2,3-c]pyridin-7-yl)-2,3,5,6-tetrakis(1-methylcarbazol-9-yl)benzonitrile is Cc1cccc2c3ccccc3n(-c3c(C#N)c(-n4c5ccccc5c5cccc(C)c54)c(-n4c5ccccc5c5cccc(C)c54)c(-c4ccc5c(c4)sc4cnccc45)c3-n3c4ccccc4c4cccc(C)c43)c12.

What is the InChIKey of 4-([1]benzothiolo[2,3-c]pyridin-7-yl)-2,3,5,6-tetrakis(1-methylcarbazol-9-yl)benzonitrile?

The InChIKey is SCOQNDWSRHQHSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H46N6S/c1-40-17-13-25-51-45-21-5-9-29-56(45)73(63(40)51)67-55(38-71)68(74-57-30-10-6-22-46(57)52-26-14-18-41(2)64(52)74)70(76-59-32-12-8-24-48(59)54-28-16-20-43(4)66(54)76)62(44-33-34-49-50-35-36-72-39-61(50)77-60(49)37-44)69(67)75-58-31-11-7-23-47(58)53-27-15-19-42(3)65(53)75/h5-37,39H,1-4H3.

What are the key properties of 4-([1]benzothiolo[2,3-c]pyridin-7-yl)-2,3,5,6-tetrakis(1-methylcarbazol-9-yl)benzonitrile?

4-([1]benzothiolo[2,3-c]pyridin-7-yl)-2,3,5,6-tetrakis(1-methylcarbazol-9-yl)benzonitrile has a molecular weight of 1003.25 g/mol, XLogP of 18.61, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-([1]benzothiolo[2,3-c]pyridin-7-yl)-2,3,5,6-tetrakis(1-methylcarbazol-9-yl)benzonitrile is sourced from PubChem (CID 139368589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).