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

C78H42N8O2 — CID 170134601

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

2-[3-[4,6-bis[2-([1]benzofuro[3,2-c]carbazol-5-yl)-4-(2-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile (PubChem CID 170134601) has the molecular formula C78H42N8O2 and a molecular weight of 1123.25 g/mol. Its IUPAC name is 2-[3-[4,6-bis[2-([1]benzofuro[3,2-c]carbazol-5-yl)-4-(2-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[3-[4,6-bis[2-([1]benzofuro[3,2-c]carbazol-5-yl)-4-(2-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
• PubChem CID: 170134601
• Molecular Formula: C78H42N8O2
• Molecular Weight: 1123.25 g/mol
• Exact Mass: 1122.34
• IUPAC Name: 2-[3-[4,6-bis[2-([1]benzofuro[3,2-c]carbazol-5-yl)-4-(2-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
• SMILES: N#Cc1ccccc1-c1cccc(-c2nc(-c3ccc(-c4ccccc4C#N)cc3-n3c4ccccc4c4c5oc6ccccc6c5ccc43)nc(-c3ccc(-c4ccccc4C#N)cc3-n3c4ccccc4c4c5oc6ccccc6c5ccc43)n2)c1
• InChI: InChI=1S/C78H42N8O2/c79-43-50-16-1-4-21-53(50)46-19-15-20-49(40-46)76-82-77(62-34-32-47(54-22-5-2-17-51(54)44-80)41-68(62)85-64-28-11-7-26-60(64)72-66(85)38-36-58-56-24-9-13-30-70(56)87-74(58)72)84-78(83-76)63-35-33-48(55-23-6-3-18-52(55)45-81)42-69(63)86-65-29-12-8-27-61(65)73-67(86)39-37-59-57-25-10-14-31-71(57)88-75(59)73/h1-42H
• InChIKey: NRWTTZWRMWPRLK-UHFFFAOYSA-N
• XLogP: 19.48
• TPSA: 146.18 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1123.25
LogP ≤ 5	19.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-[3-[4,6-bis[2-([1]benzofuro[3,2-c]carbazol-5-yl)-4-(2-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile (CID 170134601) is 2-[3-[4,6-bis[2-([1]benzofuro[3,2-c]carbazol-5-yl)-4-(2-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile.

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

The canonical SMILES for 2-[3-[4,6-bis[2-([1]benzofuro[3,2-c]carbazol-5-yl)-4-(2-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile is N#Cc1ccccc1-c1cccc(-c2nc(-c3ccc(-c4ccccc4C#N)cc3-n3c4ccccc4c4c5oc6ccccc6c5ccc43)nc(-c3ccc(-c4ccccc4C#N)cc3-n3c4ccccc4c4c5oc6ccccc6c5ccc43)n2)c1.

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

The InChIKey is NRWTTZWRMWPRLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H42N8O2/c79-43-50-16-1-4-21-53(50)46-19-15-20-49(40-46)76-82-77(62-34-32-47(54-22-5-2-17-51(54)44-80)41-68(62)85-64-28-11-7-26-60(64)72-66(85)38-36-58-56-24-9-13-30-70(56)87-74(58)72)84-78(83-76)63-35-33-48(55-23-6-3-18-52(55)45-81)42-69(63)86-65-29-12-8-27-61(65)73-67(86)39-37-59-57-25-10-14-31-71(57)88-75(59)73/h1-42H.

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

2-[3-[4,6-bis[2-([1]benzofuro[3,2-c]carbazol-5-yl)-4-(2-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile has a molecular weight of 1123.25 g/mol, XLogP of 19.48, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4,6-bis[2-([1]benzofuro[3,2-c]carbazol-5-yl)-4-(2-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile is sourced from PubChem (CID 170134601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).