3-[3-[3,5-bis[4-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenyl]benzo[f]quinazolin-1-yl]benzonitrile

C85H51N7 — CID 121404380

About 3-[3-[3,5-bis[4-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenyl]benzo[f]quinazolin-1-yl]benzonitrile

3-[3-[3,5-bis[4-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenyl]benzo[f]quinazolin-1-yl]benzonitrile (PubChem CID 121404380) has the molecular formula C85H51N7 and a molecular weight of 1170.39 g/mol. Its IUPAC name is 3-[3-[3,5-bis[4-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenyl]benzo[f]quinazolin-1-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[3-[3,5-bis[4-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenyl]benzo[f]quinazolin-1-yl]benzonitrile
• PubChem CID: 121404380
• Molecular Formula: C85H51N7
• Molecular Weight: 1170.39 g/mol
• Exact Mass: 1169.42
• IUPAC Name: 3-[3-[3,5-bis[4-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenyl]benzo[f]quinazolin-1-yl]benzonitrile
• SMILES: N#Cc1cccc(-c2nc(-c3cc(-n4c5ccccc5c5c(-c6cccc7c6c6ccccc6n7-c6ccccc6)cccc54)cc(-n4c5ccccc5c5c(-c6cccc7c6c6ccccc6n7-c6ccccc6)cccc54)c3)nc3ccc4ccccc4c23)c1
• InChI: InChI=1S/C85H51N7/c86-52-53-22-17-24-55(48-53)84-83-61-29-8-7-23-54(61)46-47-70(83)87-85(88-84)56-49-59(91-73-40-15-11-32-68(73)81-64(36-20-44-77(81)91)62-34-18-42-75-79(62)66-30-9-13-38-71(66)89(75)57-25-3-1-4-26-57)51-60(50-56)92-74-41-16-12-33-69(74)82-65(37-21-45-78(82)92)63-35-19-43-76-80(63)67-31-10-14-39-72(67)90(76)58-27-5-2-6-28-58/h1-51H
• InChIKey: VBMRNDKRRGRMSI-UHFFFAOYSA-N
• XLogP: 21.71
• TPSA: 69.29 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1170.39
LogP ≤ 5	21.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3,5-bis[4-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenyl]benzo[f]quinazolin-1-yl]benzonitrile?

The IUPAC name of 3-[3-[3,5-bis[4-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenyl]benzo[f]quinazolin-1-yl]benzonitrile (CID 121404380) is 3-[3-[3,5-bis[4-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenyl]benzo[f]quinazolin-1-yl]benzonitrile.

What is the SMILES notation for 3-[3-[3,5-bis[4-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenyl]benzo[f]quinazolin-1-yl]benzonitrile?

The canonical SMILES for 3-[3-[3,5-bis[4-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenyl]benzo[f]quinazolin-1-yl]benzonitrile is N#Cc1cccc(-c2nc(-c3cc(-n4c5ccccc5c5c(-c6cccc7c6c6ccccc6n7-c6ccccc6)cccc54)cc(-n4c5ccccc5c5c(-c6cccc7c6c6ccccc6n7-c6ccccc6)cccc54)c3)nc3ccc4ccccc4c23)c1.

What is the InChIKey of 3-[3-[3,5-bis[4-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenyl]benzo[f]quinazolin-1-yl]benzonitrile?

The InChIKey is VBMRNDKRRGRMSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C85H51N7/c86-52-53-22-17-24-55(48-53)84-83-61-29-8-7-23-54(61)46-47-70(83)87-85(88-84)56-49-59(91-73-40-15-11-32-68(73)81-64(36-20-44-77(81)91)62-34-18-42-75-79(62)66-30-9-13-38-71(66)89(75)57-25-3-1-4-26-57)51-60(50-56)92-74-41-16-12-33-69(74)82-65(37-21-45-78(82)92)63-35-19-43-76-80(63)67-31-10-14-39-72(67)90(76)58-27-5-2-6-28-58/h1-51H.

What are the key properties of 3-[3-[3,5-bis[4-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenyl]benzo[f]quinazolin-1-yl]benzonitrile?

3-[3-[3,5-bis[4-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenyl]benzo[f]quinazolin-1-yl]benzonitrile has a molecular weight of 1170.39 g/mol, XLogP of 21.71, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3,5-bis[4-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenyl]benzo[f]quinazolin-1-yl]benzonitrile is sourced from PubChem (CID 121404380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).