2-[4-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)phenyl]-4-phenyl-6-triphenylen-2-yl-1,3,5-triazine

C64H39N3O2 — CID 138573675

About 2-[4-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)phenyl]-4-phenyl-6-triphenylen-2-yl-1,3,5-triazine

2-[4-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)phenyl]-4-phenyl-6-triphenylen-2-yl-1,3,5-triazine (PubChem CID 138573675) has the molecular formula C64H39N3O2 and a molecular weight of 882.03 g/mol. Its IUPAC name is 2-[4-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)phenyl]-4-phenyl-6-triphenylen-2-yl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[4-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)phenyl]-4-phenyl-6-triphenylen-2-yl-1,3,5-triazine
• PubChem CID: 138573675
• Molecular Formula: C64H39N3O2
• Molecular Weight: 882.03 g/mol
• Exact Mass: 881.30
• IUPAC Name: 2-[4-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)phenyl]-4-phenyl-6-triphenylen-2-yl-1,3,5-triazine
• SMILES: c1ccc(-c2nc(-c3ccc(-c4cccc5c4Oc4cc6c(cc4O5)C(c4ccccc4)(c4ccccc4)c4ccccc4-6)cc3)nc(-c3ccc4c5ccccc5c5ccccc5c4c3)n2)cc1
• InChI: InChI=1S/C64H39N3O2/c1-4-17-41(18-5-1)61-65-62(67-63(66-61)43-35-36-51-49-25-11-10-23-47(49)48-24-12-13-26-50(48)53(51)37-43)42-33-31-40(32-34-42)46-28-16-30-57-60(46)69-58-38-54-52-27-14-15-29-55(52)64(44-19-6-2-7-20-44,45-21-8-3-9-22-45)56(54)39-59(58)68-57/h1-39H
• InChIKey: VWTNQHUZLAAINT-UHFFFAOYSA-N
• XLogP: 16.26
• TPSA: 57.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	882.03
LogP ≤ 5	16.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)phenyl]-4-phenyl-6-triphenylen-2-yl-1,3,5-triazine?

The IUPAC name of 2-[4-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)phenyl]-4-phenyl-6-triphenylen-2-yl-1,3,5-triazine (CID 138573675) is 2-[4-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)phenyl]-4-phenyl-6-triphenylen-2-yl-1,3,5-triazine.

What is the SMILES notation for 2-[4-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)phenyl]-4-phenyl-6-triphenylen-2-yl-1,3,5-triazine?

The canonical SMILES for 2-[4-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)phenyl]-4-phenyl-6-triphenylen-2-yl-1,3,5-triazine is c1ccc(-c2nc(-c3ccc(-c4cccc5c4Oc4cc6c(cc4O5)C(c4ccccc4)(c4ccccc4)c4ccccc4-6)cc3)nc(-c3ccc4c5ccccc5c5ccccc5c4c3)n2)cc1.

What is the InChIKey of 2-[4-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)phenyl]-4-phenyl-6-triphenylen-2-yl-1,3,5-triazine?

The InChIKey is VWTNQHUZLAAINT-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H39N3O2/c1-4-17-41(18-5-1)61-65-62(67-63(66-61)43-35-36-51-49-25-11-10-23-47(49)48-24-12-13-26-50(48)53(51)37-43)42-33-31-40(32-34-42)46-28-16-30-57-60(46)69-58-38-54-52-27-14-15-29-55(52)64(44-19-6-2-7-20-44,45-21-8-3-9-22-45)56(54)39-59(58)68-57/h1-39H.

What are the key properties of 2-[4-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)phenyl]-4-phenyl-6-triphenylen-2-yl-1,3,5-triazine?

2-[4-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)phenyl]-4-phenyl-6-triphenylen-2-yl-1,3,5-triazine has a molecular weight of 882.03 g/mol, XLogP of 16.26, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)phenyl]-4-phenyl-6-triphenylen-2-yl-1,3,5-triazine is sourced from PubChem (CID 138573675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).