4-([1]benzothiolo[3,2-c]carbazol-5-yl)-3-[4-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-(3-cyanophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile

C65H35N7S2 — CID 170664858

About 4-([1]benzothiolo[3,2-c]carbazol-5-yl)-3-[4-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-(3-cyanophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile

4-([1]benzothiolo[3,2-c]carbazol-5-yl)-3-[4-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-(3-cyanophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 170664858) has the molecular formula C65H35N7S2 and a molecular weight of 978.18 g/mol. Its IUPAC name is 4-([1]benzothiolo[3,2-c]carbazol-5-yl)-3-[4-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-(3-cyanophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-([1]benzothiolo[3,2-c]carbazol-5-yl)-3-[4-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-(3-cyanophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
• PubChem CID: 170664858
• Molecular Formula: C65H35N7S2
• Molecular Weight: 978.18 g/mol
• Exact Mass: 977.24
• IUPAC Name: 4-([1]benzothiolo[3,2-c]carbazol-5-yl)-3-[4-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-(3-cyanophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
• SMILES: N#Cc1cccc(-c2ccc(-n3c4ccccc4c4c5sc6ccccc6c5ccc43)c(-c3nc(-c4ccccc4)nc(-c4cc(C#N)ccc4-n4c5ccccc5c5c6sc7ccccc7c6ccc54)n3)c2)c1
• InChI: InChI=1S/C65H35N7S2/c66-36-38-13-12-16-41(33-38)42-26-30-54(72-52-22-9-5-20-48(52)60-56(72)32-28-46-44-18-7-11-24-58(44)74-62(46)60)50(35-42)65-69-63(40-14-2-1-3-15-40)68-64(70-65)49-34-39(37-67)25-29-53(49)71-51-21-8-4-19-47(51)59-55(71)31-27-45-43-17-6-10-23-57(43)73-61(45)59/h1-35H
• InChIKey: LOAZULHDAGKTKP-UHFFFAOYSA-N
• XLogP: 17.21
• TPSA: 96.11 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	978.18
LogP ≤ 5	17.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-([1]benzothiolo[3,2-c]carbazol-5-yl)-3-[4-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-(3-cyanophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile?

The IUPAC name of 4-([1]benzothiolo[3,2-c]carbazol-5-yl)-3-[4-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-(3-cyanophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile (CID 170664858) is 4-([1]benzothiolo[3,2-c]carbazol-5-yl)-3-[4-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-(3-cyanophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile.

What is the SMILES notation for 4-([1]benzothiolo[3,2-c]carbazol-5-yl)-3-[4-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-(3-cyanophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile?

The canonical SMILES for 4-([1]benzothiolo[3,2-c]carbazol-5-yl)-3-[4-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-(3-cyanophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile is N#Cc1cccc(-c2ccc(-n3c4ccccc4c4c5sc6ccccc6c5ccc43)c(-c3nc(-c4ccccc4)nc(-c4cc(C#N)ccc4-n4c5ccccc5c5c6sc7ccccc7c6ccc54)n3)c2)c1.

What is the InChIKey of 4-([1]benzothiolo[3,2-c]carbazol-5-yl)-3-[4-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-(3-cyanophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile?

The InChIKey is LOAZULHDAGKTKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H35N7S2/c66-36-38-13-12-16-41(33-38)42-26-30-54(72-52-22-9-5-20-48(52)60-56(72)32-28-46-44-18-7-11-24-58(44)74-62(46)60)50(35-42)65-69-63(40-14-2-1-3-15-40)68-64(70-65)49-34-39(37-67)25-29-53(49)71-51-21-8-4-19-47(51)59-55(71)31-27-45-43-17-6-10-23-57(43)73-61(45)59/h1-35H.

What are the key properties of 4-([1]benzothiolo[3,2-c]carbazol-5-yl)-3-[4-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-(3-cyanophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile?

4-([1]benzothiolo[3,2-c]carbazol-5-yl)-3-[4-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-(3-cyanophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 978.18 g/mol, XLogP of 17.21, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-([1]benzothiolo[3,2-c]carbazol-5-yl)-3-[4-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-(3-cyanophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 170664858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).