6,12-diphenyl-14-pyridin-4-yl-5,7-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene

C31H19N3 — CID 70830700

About 6,12-diphenyl-14-pyridin-4-yl-5,7-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene

6,12-diphenyl-14-pyridin-4-yl-5,7-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene (PubChem CID 70830700) has the molecular formula C31H19N3 and a molecular weight of 433.51 g/mol. Its IUPAC name is 6,12-diphenyl-14-pyridin-4-yl-5,7-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene.

Molecular Properties

• Compound Name: 6,12-diphenyl-14-pyridin-4-yl-5,7-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene
• PubChem CID: 70830700
• Molecular Formula: C31H19N3
• Molecular Weight: 433.51 g/mol
• Exact Mass: 433.16
• IUPAC Name: 6,12-diphenyl-14-pyridin-4-yl-5,7-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene
• SMILES: c1ccc(-c2nc3ccc4c(-c5ccccc5)cc(-c5ccncc5)c5ccc(n2)c3c45)cc1
• InChI: InChI=1S/C31H19N3/c1-3-7-20(8-4-1)25-19-26(21-15-17-32-18-16-21)24-12-14-28-30-27(13-11-23(25)29(24)30)33-31(34-28)22-9-5-2-6-10-22/h1-19H
• InChIKey: JARUKJKYZCYVKA-UHFFFAOYSA-N
• XLogP: 7.77
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.51
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'naphth_amino_A(25)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6,12-diphenyl-14-pyridin-4-yl-5,7-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene?

The IUPAC name of 6,12-diphenyl-14-pyridin-4-yl-5,7-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene (CID 70830700) is 6,12-diphenyl-14-pyridin-4-yl-5,7-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene.

What is the SMILES notation for 6,12-diphenyl-14-pyridin-4-yl-5,7-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene?

The canonical SMILES for 6,12-diphenyl-14-pyridin-4-yl-5,7-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene is c1ccc(-c2nc3ccc4c(-c5ccccc5)cc(-c5ccncc5)c5ccc(n2)c3c45)cc1.

What is the InChIKey of 6,12-diphenyl-14-pyridin-4-yl-5,7-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene?

The InChIKey is JARUKJKYZCYVKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H19N3/c1-3-7-20(8-4-1)25-19-26(21-15-17-32-18-16-21)24-12-14-28-30-27(13-11-23(25)29(24)30)33-31(34-28)22-9-5-2-6-10-22/h1-19H.

What are the key properties of 6,12-diphenyl-14-pyridin-4-yl-5,7-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene?

6,12-diphenyl-14-pyridin-4-yl-5,7-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene has a molecular weight of 433.51 g/mol, XLogP of 7.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6,12-diphenyl-14-pyridin-4-yl-5,7-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene is sourced from PubChem (CID 70830700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).