4-[4-(2,6-diphenyltriazolo[4,5-k]phenanthridin-9-yl)phenyl]-2,3,5,6-tetrafluorobenzonitrile

C38H19F4N5 — CID 165383098

About 4-[4-(2,6-diphenyltriazolo[4,5-k]phenanthridin-9-yl)phenyl]-2,3,5,6-tetrafluorobenzonitrile

4-[4-(2,6-diphenyltriazolo[4,5-k]phenanthridin-9-yl)phenyl]-2,3,5,6-tetrafluorobenzonitrile (PubChem CID 165383098) has the molecular formula C38H19F4N5 and a molecular weight of 621.60 g/mol. Its IUPAC name is 4-[4-(2,6-diphenyltriazolo[4,5-k]phenanthridin-9-yl)phenyl]-2,3,5,6-tetrafluorobenzonitrile.

Molecular Properties

• Compound Name: 4-[4-(2,6-diphenyltriazolo[4,5-k]phenanthridin-9-yl)phenyl]-2,3,5,6-tetrafluorobenzonitrile
• PubChem CID: 165383098
• Molecular Formula: C38H19F4N5
• Molecular Weight: 621.60 g/mol
• Exact Mass: 621.16
• IUPAC Name: 4-[4-(2,6-diphenyltriazolo[4,5-k]phenanthridin-9-yl)phenyl]-2,3,5,6-tetrafluorobenzonitrile
• SMILES: N#Cc1c(F)c(F)c(-c2ccc(-c3ccc4c(c3)nc(-c3ccccc3)c3ccc5nn(-c6ccccc6)nc5c34)cc2)c(F)c1F
• InChI: InChI=1S/C38H19F4N5/c39-33-28(20-43)34(40)36(42)31(35(33)41)22-13-11-21(12-14-22)24-15-16-26-30(19-24)44-37(23-7-3-1-4-8-23)27-17-18-29-38(32(26)27)46-47(45-29)25-9-5-2-6-10-25/h1-19H
• InChIKey: XKUDZVRKQGQELB-UHFFFAOYSA-N
• XLogP: 9.55
• TPSA: 67.39 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.60
LogP ≤ 5	9.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,6-diphenyltriazolo[4,5-k]phenanthridin-9-yl)phenyl]-2,3,5,6-tetrafluorobenzonitrile?

The IUPAC name of 4-[4-(2,6-diphenyltriazolo[4,5-k]phenanthridin-9-yl)phenyl]-2,3,5,6-tetrafluorobenzonitrile (CID 165383098) is 4-[4-(2,6-diphenyltriazolo[4,5-k]phenanthridin-9-yl)phenyl]-2,3,5,6-tetrafluorobenzonitrile.

What is the SMILES notation for 4-[4-(2,6-diphenyltriazolo[4,5-k]phenanthridin-9-yl)phenyl]-2,3,5,6-tetrafluorobenzonitrile?

The canonical SMILES for 4-[4-(2,6-diphenyltriazolo[4,5-k]phenanthridin-9-yl)phenyl]-2,3,5,6-tetrafluorobenzonitrile is N#Cc1c(F)c(F)c(-c2ccc(-c3ccc4c(c3)nc(-c3ccccc3)c3ccc5nn(-c6ccccc6)nc5c34)cc2)c(F)c1F.

What is the InChIKey of 4-[4-(2,6-diphenyltriazolo[4,5-k]phenanthridin-9-yl)phenyl]-2,3,5,6-tetrafluorobenzonitrile?

The InChIKey is XKUDZVRKQGQELB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H19F4N5/c39-33-28(20-43)34(40)36(42)31(35(33)41)22-13-11-21(12-14-22)24-15-16-26-30(19-24)44-37(23-7-3-1-4-8-23)27-17-18-29-38(32(26)27)46-47(45-29)25-9-5-2-6-10-25/h1-19H.

What are the key properties of 4-[4-(2,6-diphenyltriazolo[4,5-k]phenanthridin-9-yl)phenyl]-2,3,5,6-tetrafluorobenzonitrile?

4-[4-(2,6-diphenyltriazolo[4,5-k]phenanthridin-9-yl)phenyl]-2,3,5,6-tetrafluorobenzonitrile has a molecular weight of 621.60 g/mol, XLogP of 9.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(2,6-diphenyltriazolo[4,5-k]phenanthridin-9-yl)phenyl]-2,3,5,6-tetrafluorobenzonitrile is sourced from PubChem (CID 165383098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).