4,6-diphenyl-2-[3-[1-(4-triphenylen-2-ylcyclohexa-1,3-dien-1-yl)naphthalen-2-yl]phenyl]-1,2,3,4-tetrahydro-1,3,5-triazine

C55H41N3 — CID 145415056

About 4,6-diphenyl-2-[3-[1-(4-triphenylen-2-ylcyclohexa-1,3-dien-1-yl)naphthalen-2-yl]phenyl]-1,2,3,4-tetrahydro-1,3,5-triazine

4,6-diphenyl-2-[3-[1-(4-triphenylen-2-ylcyclohexa-1,3-dien-1-yl)naphthalen-2-yl]phenyl]-1,2,3,4-tetrahydro-1,3,5-triazine (PubChem CID 145415056) has the molecular formula C55H41N3 and a molecular weight of 743.95 g/mol. Its IUPAC name is 4,6-diphenyl-2-[3-[1-(4-triphenylen-2-ylcyclohexa-1,3-dien-1-yl)naphthalen-2-yl]phenyl]-1,2,3,4-tetrahydro-1,3,5-triazine.

Molecular Properties

• Compound Name: 4,6-diphenyl-2-[3-[1-(4-triphenylen-2-ylcyclohexa-1,3-dien-1-yl)naphthalen-2-yl]phenyl]-1,2,3,4-tetrahydro-1,3,5-triazine
• PubChem CID: 145415056
• Molecular Formula: C55H41N3
• Molecular Weight: 743.95 g/mol
• Exact Mass: 743.33
• IUPAC Name: 4,6-diphenyl-2-[3-[1-(4-triphenylen-2-ylcyclohexa-1,3-dien-1-yl)naphthalen-2-yl]phenyl]-1,2,3,4-tetrahydro-1,3,5-triazine
• SMILES: C1=C(c2ccc3c4ccccc4c4ccccc4c3c2)CCC(c2c(-c3cccc(C4NC(c5ccccc5)=NC(c5ccccc5)N4)c3)ccc3ccccc23)=C1
• InChI: InChI=1S/C55H41N3/c1-3-15-39(16-4-1)53-56-54(40-17-5-2-6-18-40)58-55(57-53)43-20-13-19-42(34-43)45-32-30-37-14-7-8-21-44(37)52(45)38-28-26-36(27-29-38)41-31-33-50-48-24-10-9-22-46(48)47-23-11-12-25-49(47)51(50)35-41/h1-26,28,30-35,53,55,57H,27,29H2,(H,56,58)
• InChIKey: UXTWWUZECZXRJQ-UHFFFAOYSA-N
• XLogP: 13.56
• TPSA: 36.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.95
LogP ≤ 5	13.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,6-diphenyl-2-[3-[1-(4-triphenylen-2-ylcyclohexa-1,3-dien-1-yl)naphthalen-2-yl]phenyl]-1,2,3,4-tetrahydro-1,3,5-triazine?

The IUPAC name of 4,6-diphenyl-2-[3-[1-(4-triphenylen-2-ylcyclohexa-1,3-dien-1-yl)naphthalen-2-yl]phenyl]-1,2,3,4-tetrahydro-1,3,5-triazine (CID 145415056) is 4,6-diphenyl-2-[3-[1-(4-triphenylen-2-ylcyclohexa-1,3-dien-1-yl)naphthalen-2-yl]phenyl]-1,2,3,4-tetrahydro-1,3,5-triazine.

What is the SMILES notation for 4,6-diphenyl-2-[3-[1-(4-triphenylen-2-ylcyclohexa-1,3-dien-1-yl)naphthalen-2-yl]phenyl]-1,2,3,4-tetrahydro-1,3,5-triazine?

The canonical SMILES for 4,6-diphenyl-2-[3-[1-(4-triphenylen-2-ylcyclohexa-1,3-dien-1-yl)naphthalen-2-yl]phenyl]-1,2,3,4-tetrahydro-1,3,5-triazine is C1=C(c2ccc3c4ccccc4c4ccccc4c3c2)CCC(c2c(-c3cccc(C4NC(c5ccccc5)=NC(c5ccccc5)N4)c3)ccc3ccccc23)=C1.

What is the InChIKey of 4,6-diphenyl-2-[3-[1-(4-triphenylen-2-ylcyclohexa-1,3-dien-1-yl)naphthalen-2-yl]phenyl]-1,2,3,4-tetrahydro-1,3,5-triazine?

The InChIKey is UXTWWUZECZXRJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H41N3/c1-3-15-39(16-4-1)53-56-54(40-17-5-2-6-18-40)58-55(57-53)43-20-13-19-42(34-43)45-32-30-37-14-7-8-21-44(37)52(45)38-28-26-36(27-29-38)41-31-33-50-48-24-10-9-22-46(48)47-23-11-12-25-49(47)51(50)35-41/h1-26,28,30-35,53,55,57H,27,29H2,(H,56,58).

What are the key properties of 4,6-diphenyl-2-[3-[1-(4-triphenylen-2-ylcyclohexa-1,3-dien-1-yl)naphthalen-2-yl]phenyl]-1,2,3,4-tetrahydro-1,3,5-triazine?

4,6-diphenyl-2-[3-[1-(4-triphenylen-2-ylcyclohexa-1,3-dien-1-yl)naphthalen-2-yl]phenyl]-1,2,3,4-tetrahydro-1,3,5-triazine has a molecular weight of 743.95 g/mol, XLogP of 13.56, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4,6-diphenyl-2-[3-[1-(4-triphenylen-2-ylcyclohexa-1,3-dien-1-yl)naphthalen-2-yl]phenyl]-1,2,3,4-tetrahydro-1,3,5-triazine is sourced from PubChem (CID 145415056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).