2-[4-[4-(4-cyanophenyl)-[1,2,5]oxadiazolo[3,4-k]phenanthridin-6-yl]phenyl]benzene-1,3,5-tricarbonitrile

C35H15N7O — CID 165382782

About 2-[4-[4-(4-cyanophenyl)-[1,2,5]oxadiazolo[3,4-k]phenanthridin-6-yl]phenyl]benzene-1,3,5-tricarbonitrile

2-[4-[4-(4-cyanophenyl)-[1,2,5]oxadiazolo[3,4-k]phenanthridin-6-yl]phenyl]benzene-1,3,5-tricarbonitrile (PubChem CID 165382782) has the molecular formula C35H15N7O and a molecular weight of 549.55 g/mol. Its IUPAC name is 2-[4-[4-(4-cyanophenyl)-[1,2,5]oxadiazolo[3,4-k]phenanthridin-6-yl]phenyl]benzene-1,3,5-tricarbonitrile.

Molecular Properties

• Compound Name: 2-[4-[4-(4-cyanophenyl)-[1,2,5]oxadiazolo[3,4-k]phenanthridin-6-yl]phenyl]benzene-1,3,5-tricarbonitrile
• PubChem CID: 165382782
• Molecular Formula: C35H15N7O
• Molecular Weight: 549.55 g/mol
• Exact Mass: 549.13
• IUPAC Name: 2-[4-[4-(4-cyanophenyl)-[1,2,5]oxadiazolo[3,4-k]phenanthridin-6-yl]phenyl]benzene-1,3,5-tricarbonitrile
• SMILES: N#Cc1ccc(-c2cc3c(-c4ccc(-c5c(C#N)cc(C#N)cc5C#N)cc4)nc4ccccc4c3c3nonc23)cc1
• InChI: InChI=1S/C35H15N7O/c36-16-20-5-7-22(8-6-20)28-15-29-32(35-34(28)41-43-42-35)27-3-1-2-4-30(27)40-33(29)24-11-9-23(10-12-24)31-25(18-38)13-21(17-37)14-26(31)19-39/h1-15H
• InChIKey: CKUXFAQBKTWILF-UHFFFAOYSA-N
• XLogP: 7.41
• TPSA: 146.97 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.55
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-cyanophenyl)-[1,2,5]oxadiazolo[3,4-k]phenanthridin-6-yl]phenyl]benzene-1,3,5-tricarbonitrile?

The IUPAC name of 2-[4-[4-(4-cyanophenyl)-[1,2,5]oxadiazolo[3,4-k]phenanthridin-6-yl]phenyl]benzene-1,3,5-tricarbonitrile (CID 165382782) is 2-[4-[4-(4-cyanophenyl)-[1,2,5]oxadiazolo[3,4-k]phenanthridin-6-yl]phenyl]benzene-1,3,5-tricarbonitrile.

What is the SMILES notation for 2-[4-[4-(4-cyanophenyl)-[1,2,5]oxadiazolo[3,4-k]phenanthridin-6-yl]phenyl]benzene-1,3,5-tricarbonitrile?

The canonical SMILES for 2-[4-[4-(4-cyanophenyl)-[1,2,5]oxadiazolo[3,4-k]phenanthridin-6-yl]phenyl]benzene-1,3,5-tricarbonitrile is N#Cc1ccc(-c2cc3c(-c4ccc(-c5c(C#N)cc(C#N)cc5C#N)cc4)nc4ccccc4c3c3nonc23)cc1.

What is the InChIKey of 2-[4-[4-(4-cyanophenyl)-[1,2,5]oxadiazolo[3,4-k]phenanthridin-6-yl]phenyl]benzene-1,3,5-tricarbonitrile?

The InChIKey is CKUXFAQBKTWILF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H15N7O/c36-16-20-5-7-22(8-6-20)28-15-29-32(35-34(28)41-43-42-35)27-3-1-2-4-30(27)40-33(29)24-11-9-23(10-12-24)31-25(18-38)13-21(17-37)14-26(31)19-39/h1-15H.

What are the key properties of 2-[4-[4-(4-cyanophenyl)-[1,2,5]oxadiazolo[3,4-k]phenanthridin-6-yl]phenyl]benzene-1,3,5-tricarbonitrile?

2-[4-[4-(4-cyanophenyl)-[1,2,5]oxadiazolo[3,4-k]phenanthridin-6-yl]phenyl]benzene-1,3,5-tricarbonitrile has a molecular weight of 549.55 g/mol, XLogP of 7.41, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-(4-cyanophenyl)-[1,2,5]oxadiazolo[3,4-k]phenanthridin-6-yl]phenyl]benzene-1,3,5-tricarbonitrile is sourced from PubChem (CID 165382782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).