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

C78H42N8O2 — CID 169035743

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

3-[3-([1]benzofuro[3,2-c]carbazol-5-yl)-4-[4-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-4-(3-cyanophenyl)phenyl]-6-[3-(4-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile (PubChem CID 169035743) has the molecular formula C78H42N8O2 and a molecular weight of 1123.25 g/mol. Its IUPAC name is 3-[3-([1]benzofuro[3,2-c]carbazol-5-yl)-4-[4-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-4-(3-cyanophenyl)phenyl]-6-[3-(4-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[3-([1]benzofuro[3,2-c]carbazol-5-yl)-4-[4-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-4-(3-cyanophenyl)phenyl]-6-[3-(4-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
• PubChem CID: 169035743
• Molecular Formula: C78H42N8O2
• Molecular Weight: 1123.25 g/mol
• Exact Mass: 1122.34
• IUPAC Name: 3-[3-([1]benzofuro[3,2-c]carbazol-5-yl)-4-[4-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-4-(3-cyanophenyl)phenyl]-6-[3-(4-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
• SMILES: [C-]#[N+]c1ccc(-c2cccc(-c3nc(-c4ccc(-c5cccc(C#N)c5)cc4-n4c5ccccc5c5c6oc7ccccc7c6ccc54)nc(-c4ccc(-c5cccc(C#N)c5)cc4-n4c5ccccc5c5c6oc7ccccc7c6ccc54)n3)c2)cc1
• InChI: InChI=1S/C78H42N8O2/c1-81-55-31-27-48(28-32-55)51-17-12-18-54(41-51)76-82-77(62-33-29-52(49-15-10-13-46(39-49)44-79)42-68(62)85-64-23-6-2-21-60(64)72-66(85)37-35-58-56-19-4-8-25-70(56)87-74(58)72)84-78(83-76)63-34-30-53(50-16-11-14-47(40-50)45-80)43-69(63)86-65-24-7-3-22-61(65)73-67(86)38-36-59-57-20-5-9-26-71(57)88-75(59)73/h2-43H
• InChIKey: BWFIHKJVQQVORL-UHFFFAOYSA-N
• XLogP: 20.16
• TPSA: 126.75 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1123.25
LogP ≤ 5	20.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[3-([1]benzofuro[3,2-c]carbazol-5-yl)-4-[4-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-4-(3-cyanophenyl)phenyl]-6-[3-(4-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile (CID 169035743) is 3-[3-([1]benzofuro[3,2-c]carbazol-5-yl)-4-[4-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-4-(3-cyanophenyl)phenyl]-6-[3-(4-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile.

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

The canonical SMILES for 3-[3-([1]benzofuro[3,2-c]carbazol-5-yl)-4-[4-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-4-(3-cyanophenyl)phenyl]-6-[3-(4-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile is [C-]#[N+]c1ccc(-c2cccc(-c3nc(-c4ccc(-c5cccc(C#N)c5)cc4-n4c5ccccc5c5c6oc7ccccc7c6ccc54)nc(-c4ccc(-c5cccc(C#N)c5)cc4-n4c5ccccc5c5c6oc7ccccc7c6ccc54)n3)c2)cc1.

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

The InChIKey is BWFIHKJVQQVORL-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H42N8O2/c1-81-55-31-27-48(28-32-55)51-17-12-18-54(41-51)76-82-77(62-33-29-52(49-15-10-13-46(39-49)44-79)42-68(62)85-64-23-6-2-21-60(64)72-66(85)37-35-58-56-19-4-8-25-70(56)87-74(58)72)84-78(83-76)63-34-30-53(50-16-11-14-47(40-50)45-80)43-69(63)86-65-24-7-3-22-61(65)73-67(86)38-36-59-57-20-5-9-26-71(57)88-75(59)73/h2-43H.

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

3-[3-([1]benzofuro[3,2-c]carbazol-5-yl)-4-[4-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-4-(3-cyanophenyl)phenyl]-6-[3-(4-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile has a molecular weight of 1123.25 g/mol, XLogP of 20.16, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-([1]benzofuro[3,2-c]carbazol-5-yl)-4-[4-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-4-(3-cyanophenyl)phenyl]-6-[3-(4-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile is sourced from PubChem (CID 169035743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).