2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3,5-di(carbazol-9-yl)-4-[3-(2,2-dimethylpropyl)phenyl]benzonitrile

C78H51N5S2 — CID 153496723

About 2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3,5-di(carbazol-9-yl)-4-[3-(2,2-dimethylpropyl)phenyl]benzonitrile

2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3,5-di(carbazol-9-yl)-4-[3-(2,2-dimethylpropyl)phenyl]benzonitrile (PubChem CID 153496723) has the molecular formula C78H51N5S2 and a molecular weight of 1122.44 g/mol. Its IUPAC name is 2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3,5-di(carbazol-9-yl)-4-[3-(2,2-dimethylpropyl)phenyl]benzonitrile.

Molecular Properties

• Compound Name: 2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3,5-di(carbazol-9-yl)-4-[3-(2,2-dimethylpropyl)phenyl]benzonitrile
• PubChem CID: 153496723
• Molecular Formula: C78H51N5S2
• Molecular Weight: 1122.44 g/mol
• Exact Mass: 1121.36
• IUPAC Name: 2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3,5-di(carbazol-9-yl)-4-[3-(2,2-dimethylpropyl)phenyl]benzonitrile
• SMILES: CC(C)(C)Cc1cccc(-c2c(-n3c4ccccc4c4ccccc43)c(-n3c4ccccc4c4ccc5c6ccccc6sc5c43)c(C#N)c(-n3c4ccccc4c4ccc5c6ccccc6sc5c43)c2-n2c3ccccc3c3ccccc32)c1
• InChI: InChI=1S/C78H51N5S2/c1-78(2,3)44-46-21-20-22-47(43-46)69-74(80-61-31-12-4-23-48(61)49-24-5-13-32-62(49)80)70(82-65-35-16-8-27-52(65)56-39-41-58-54-29-10-18-37-67(54)84-76(58)72(56)82)60(45-79)71(75(69)81-63-33-14-6-25-50(63)51-26-7-15-34-64(51)81)83-66-36-17-9-28-53(66)57-40-42-59-55-30-11-19-38-68(55)85-77(59)73(57)83/h4-43H,44H2,1-3H3
• InChIKey: HFWWEFVAUCOAJW-UHFFFAOYSA-N
• XLogP: 21.94
• TPSA: 43.51 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1122.44
LogP ≤ 5	21.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3,5-di(carbazol-9-yl)-4-[3-(2,2-dimethylpropyl)phenyl]benzonitrile?

The IUPAC name of 2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3,5-di(carbazol-9-yl)-4-[3-(2,2-dimethylpropyl)phenyl]benzonitrile (CID 153496723) is 2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3,5-di(carbazol-9-yl)-4-[3-(2,2-dimethylpropyl)phenyl]benzonitrile.

What is the SMILES notation for 2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3,5-di(carbazol-9-yl)-4-[3-(2,2-dimethylpropyl)phenyl]benzonitrile?

The canonical SMILES for 2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3,5-di(carbazol-9-yl)-4-[3-(2,2-dimethylpropyl)phenyl]benzonitrile is CC(C)(C)Cc1cccc(-c2c(-n3c4ccccc4c4ccccc43)c(-n3c4ccccc4c4ccc5c6ccccc6sc5c43)c(C#N)c(-n3c4ccccc4c4ccc5c6ccccc6sc5c43)c2-n2c3ccccc3c3ccccc32)c1.

What is the InChIKey of 2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3,5-di(carbazol-9-yl)-4-[3-(2,2-dimethylpropyl)phenyl]benzonitrile?

The InChIKey is HFWWEFVAUCOAJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H51N5S2/c1-78(2,3)44-46-21-20-22-47(43-46)69-74(80-61-31-12-4-23-48(61)49-24-5-13-32-62(49)80)70(82-65-35-16-8-27-52(65)56-39-41-58-54-29-10-18-37-67(54)84-76(58)72(56)82)60(45-79)71(75(69)81-63-33-14-6-25-50(63)51-26-7-15-34-64(51)81)83-66-36-17-9-28-53(66)57-40-42-59-55-30-11-19-38-68(55)85-77(59)73(57)83/h4-43H,44H2,1-3H3.

What are the key properties of 2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3,5-di(carbazol-9-yl)-4-[3-(2,2-dimethylpropyl)phenyl]benzonitrile?

2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3,5-di(carbazol-9-yl)-4-[3-(2,2-dimethylpropyl)phenyl]benzonitrile has a molecular weight of 1122.44 g/mol, XLogP of 21.94, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3,5-di(carbazol-9-yl)-4-[3-(2,2-dimethylpropyl)phenyl]benzonitrile is sourced from PubChem (CID 153496723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).