4-[4-[5-(3-cyanophenyl)-2-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-(12-phenylindolo[3,2-c]carbazol-5-yl)benzonitrile

C77H45N9 — CID 170664741

About 4-[4-[5-(3-cyanophenyl)-2-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-(12-phenylindolo[3,2-c]carbazol-5-yl)benzonitrile

4-[4-[5-(3-cyanophenyl)-2-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-(12-phenylindolo[3,2-c]carbazol-5-yl)benzonitrile (PubChem CID 170664741) has the molecular formula C77H45N9 and a molecular weight of 1096.27 g/mol. Its IUPAC name is 4-[4-[5-(3-cyanophenyl)-2-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-(12-phenylindolo[3,2-c]carbazol-5-yl)benzonitrile.

Molecular Properties

• Compound Name: 4-[4-[5-(3-cyanophenyl)-2-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-(12-phenylindolo[3,2-c]carbazol-5-yl)benzonitrile
• PubChem CID: 170664741
• Molecular Formula: C77H45N9
• Molecular Weight: 1096.27 g/mol
• Exact Mass: 1095.38
• IUPAC Name: 4-[4-[5-(3-cyanophenyl)-2-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-(12-phenylindolo[3,2-c]carbazol-5-yl)benzonitrile
• SMILES: N#Cc1cccc(-c2ccc(-n3c4ccccc4c4c3ccc3c5ccccc5n(-c5ccccc5)c34)c(-c3nc(-c4ccccc4)nc(-c4ccc(C#N)cc4-n4c5ccccc5c5c4ccc4c6ccccc6n(-c6ccccc6)c45)n3)c2)c1
• InChI: InChI=1S/C77H45N9/c78-46-48-19-18-22-51(43-48)52-36-40-67(85-65-33-16-12-29-59(65)71-68(85)41-38-57-55-27-10-14-31-63(55)83(73(57)71)53-23-6-2-7-24-53)62(45-52)77-81-75(50-20-4-1-5-21-50)80-76(82-77)61-37-35-49(47-79)44-70(61)86-66-34-17-13-30-60(66)72-69(86)42-39-58-56-28-11-15-32-64(56)84(74(58)72)54-25-8-3-9-26-54/h1-45H
• InChIKey: DODVWTMRCOFCOD-UHFFFAOYSA-N
• XLogP: 18.67
• TPSA: 105.97 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1096.27
LogP ≤ 5	18.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-(3-cyanophenyl)-2-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-(12-phenylindolo[3,2-c]carbazol-5-yl)benzonitrile?

The IUPAC name of 4-[4-[5-(3-cyanophenyl)-2-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-(12-phenylindolo[3,2-c]carbazol-5-yl)benzonitrile (CID 170664741) is 4-[4-[5-(3-cyanophenyl)-2-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-(12-phenylindolo[3,2-c]carbazol-5-yl)benzonitrile.

What is the SMILES notation for 4-[4-[5-(3-cyanophenyl)-2-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-(12-phenylindolo[3,2-c]carbazol-5-yl)benzonitrile?

The canonical SMILES for 4-[4-[5-(3-cyanophenyl)-2-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-(12-phenylindolo[3,2-c]carbazol-5-yl)benzonitrile is N#Cc1cccc(-c2ccc(-n3c4ccccc4c4c3ccc3c5ccccc5n(-c5ccccc5)c34)c(-c3nc(-c4ccccc4)nc(-c4ccc(C#N)cc4-n4c5ccccc5c5c4ccc4c6ccccc6n(-c6ccccc6)c45)n3)c2)c1.

What is the InChIKey of 4-[4-[5-(3-cyanophenyl)-2-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-(12-phenylindolo[3,2-c]carbazol-5-yl)benzonitrile?

The InChIKey is DODVWTMRCOFCOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H45N9/c78-46-48-19-18-22-51(43-48)52-36-40-67(85-65-33-16-12-29-59(65)71-68(85)41-38-57-55-27-10-14-31-63(55)83(73(57)71)53-23-6-2-7-24-53)62(45-52)77-81-75(50-20-4-1-5-21-50)80-76(82-77)61-37-35-49(47-79)44-70(61)86-66-34-17-13-30-60(66)72-69(86)42-39-58-56-28-11-15-32-64(56)84(74(58)72)54-25-8-3-9-26-54/h1-45H.

What are the key properties of 4-[4-[5-(3-cyanophenyl)-2-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-(12-phenylindolo[3,2-c]carbazol-5-yl)benzonitrile?

4-[4-[5-(3-cyanophenyl)-2-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-(12-phenylindolo[3,2-c]carbazol-5-yl)benzonitrile has a molecular weight of 1096.27 g/mol, XLogP of 18.67, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[5-(3-cyanophenyl)-2-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-(12-phenylindolo[3,2-c]carbazol-5-yl)benzonitrile is sourced from PubChem (CID 170664741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).