5-(4-phenyl-6-triphenylen-2-yl-1,3,5-triazin-2-yl)-3,4,6,12-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),3,5,8(13),9,11,14,16-nonaene

C41H23N7 — CID 158148392

About 5-(4-phenyl-6-triphenylen-2-yl-1,3,5-triazin-2-yl)-3,4,6,12-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),3,5,8(13),9,11,14,16-nonaene

5-(4-phenyl-6-triphenylen-2-yl-1,3,5-triazin-2-yl)-3,4,6,12-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),3,5,8(13),9,11,14,16-nonaene (PubChem CID 158148392) has the molecular formula C41H23N7 and a molecular weight of 613.68 g/mol. Its IUPAC name is 5-(4-phenyl-6-triphenylen-2-yl-1,3,5-triazin-2-yl)-3,4,6,12-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),3,5,8(13),9,11,14,16-nonaene.

Molecular Properties

• Compound Name: 5-(4-phenyl-6-triphenylen-2-yl-1,3,5-triazin-2-yl)-3,4,6,12-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),3,5,8(13),9,11,14,16-nonaene
• PubChem CID: 158148392
• Molecular Formula: C41H23N7
• Molecular Weight: 613.68 g/mol
• Exact Mass: 613.20
• IUPAC Name: 5-(4-phenyl-6-triphenylen-2-yl-1,3,5-triazin-2-yl)-3,4,6,12-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),3,5,8(13),9,11,14,16-nonaene
• SMILES: c1ccc(-c2nc(-c3ccc4c5ccccc5c5ccccc5c4c3)nc(-c3nnc4c5ccccc5c5ncccc5c4n3)n2)cc1
• InChI: InChI=1S/C41H23N7/c1-2-11-24(12-3-1)38-44-39(25-20-21-30-28-15-5-4-13-26(28)27-14-6-7-16-29(27)34(30)23-25)46-40(45-38)41-43-36-33-19-10-22-42-35(33)31-17-8-9-18-32(31)37(36)47-48-41/h1-23H
• InChIKey: CZOZLBLTUXUDMT-UHFFFAOYSA-N
• XLogP: 9.37
• TPSA: 90.23 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.68
LogP ≤ 5	9.37
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 5-(4-phenyl-6-triphenylen-2-yl-1,3,5-triazin-2-yl)-3,4,6,12-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),3,5,8(13),9,11,14,16-nonaene?

The IUPAC name of 5-(4-phenyl-6-triphenylen-2-yl-1,3,5-triazin-2-yl)-3,4,6,12-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),3,5,8(13),9,11,14,16-nonaene (CID 158148392) is 5-(4-phenyl-6-triphenylen-2-yl-1,3,5-triazin-2-yl)-3,4,6,12-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),3,5,8(13),9,11,14,16-nonaene.

What is the SMILES notation for 5-(4-phenyl-6-triphenylen-2-yl-1,3,5-triazin-2-yl)-3,4,6,12-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),3,5,8(13),9,11,14,16-nonaene?

The canonical SMILES for 5-(4-phenyl-6-triphenylen-2-yl-1,3,5-triazin-2-yl)-3,4,6,12-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),3,5,8(13),9,11,14,16-nonaene is c1ccc(-c2nc(-c3ccc4c5ccccc5c5ccccc5c4c3)nc(-c3nnc4c5ccccc5c5ncccc5c4n3)n2)cc1.

What is the InChIKey of 5-(4-phenyl-6-triphenylen-2-yl-1,3,5-triazin-2-yl)-3,4,6,12-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),3,5,8(13),9,11,14,16-nonaene?

The InChIKey is CZOZLBLTUXUDMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H23N7/c1-2-11-24(12-3-1)38-44-39(25-20-21-30-28-15-5-4-13-26(28)27-14-6-7-16-29(27)34(30)23-25)46-40(45-38)41-43-36-33-19-10-22-42-35(33)31-17-8-9-18-32(31)37(36)47-48-41/h1-23H.

What are the key properties of 5-(4-phenyl-6-triphenylen-2-yl-1,3,5-triazin-2-yl)-3,4,6,12-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),3,5,8(13),9,11,14,16-nonaene?

5-(4-phenyl-6-triphenylen-2-yl-1,3,5-triazin-2-yl)-3,4,6,12-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),3,5,8(13),9,11,14,16-nonaene has a molecular weight of 613.68 g/mol, XLogP of 9.37, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-phenyl-6-triphenylen-2-yl-1,3,5-triazin-2-yl)-3,4,6,12-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),3,5,8(13),9,11,14,16-nonaene is sourced from PubChem (CID 158148392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).