4-[4-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)phenanthren-9-yl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene

C53H32N4 — CID 129099117

About 4-[4-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)phenanthren-9-yl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene

4-[4-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)phenanthren-9-yl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene (PubChem CID 129099117) has the molecular formula C53H32N4 and a molecular weight of 724.87 g/mol. Its IUPAC name is 4-[4-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)phenanthren-9-yl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene.

Molecular Properties

• Compound Name: 4-[4-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)phenanthren-9-yl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
• PubChem CID: 129099117
• Molecular Formula: C53H32N4
• Molecular Weight: 724.87 g/mol
• Exact Mass: 724.26
• IUPAC Name: 4-[4-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)phenanthren-9-yl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3c(-c4ccc(-c5ccc6c7cccc8c9ccccc9n(c6c5)c87)cc4)c4ccccc4c4ccccc34)n2)cc1
• InChI: InChI=1S/C53H32N4/c1-3-14-35(15-4-1)51-54-52(36-16-5-2-6-17-36)56-53(55-51)49-43-22-10-8-19-39(43)38-18-7-9-21-42(38)48(49)34-28-26-33(27-29-34)37-30-31-41-45-24-13-23-44-40-20-11-12-25-46(40)57(50(44)45)47(41)32-37/h1-32H
• InChIKey: AMTUMXNSRYRXMZ-UHFFFAOYSA-N
• XLogP: 13.66
• TPSA: 43.08 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.87
LogP ≤ 5	13.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)phenanthren-9-yl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene?

The IUPAC name of 4-[4-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)phenanthren-9-yl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene (CID 129099117) is 4-[4-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)phenanthren-9-yl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene.

What is the SMILES notation for 4-[4-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)phenanthren-9-yl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene?

The canonical SMILES for 4-[4-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)phenanthren-9-yl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene is c1ccc(-c2nc(-c3ccccc3)nc(-c3c(-c4ccc(-c5ccc6c7cccc8c9ccccc9n(c6c5)c87)cc4)c4ccccc4c4ccccc34)n2)cc1.

What is the InChIKey of 4-[4-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)phenanthren-9-yl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene?

The InChIKey is AMTUMXNSRYRXMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H32N4/c1-3-14-35(15-4-1)51-54-52(36-16-5-2-6-17-36)56-53(55-51)49-43-22-10-8-19-39(43)38-18-7-9-21-42(38)48(49)34-28-26-33(27-29-34)37-30-31-41-45-24-13-23-44-40-20-11-12-25-46(40)57(50(44)45)47(41)32-37/h1-32H.

What are the key properties of 4-[4-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)phenanthren-9-yl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene?

4-[4-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)phenanthren-9-yl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene has a molecular weight of 724.87 g/mol, XLogP of 13.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)phenanthren-9-yl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene is sourced from PubChem (CID 129099117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).