3-[4-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-8-phenyl-7,18-dioxa-9-azapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5(17),6(10),8,11(16),12,14-octaene

C46H26N4O2 — CID 177089796

About 3-[4-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-8-phenyl-7,18-dioxa-9-azapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5(17),6(10),8,11(16),12,14-octaene

3-[4-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-8-phenyl-7,18-dioxa-9-azapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5(17),6(10),8,11(16),12,14-octaene (PubChem CID 177089796) has the molecular formula C46H26N4O2 and a molecular weight of 666.74 g/mol. Its IUPAC name is 3-[4-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-8-phenyl-7,18-dioxa-9-azapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5(17),6(10),8,11(16),12,14-octaene.

Molecular Properties

• Compound Name: 3-[4-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-8-phenyl-7,18-dioxa-9-azapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5(17),6(10),8,11(16),12,14-octaene
• PubChem CID: 177089796
• Molecular Formula: C46H26N4O2
• Molecular Weight: 666.74 g/mol
• Exact Mass: 666.21
• IUPAC Name: 3-[4-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-8-phenyl-7,18-dioxa-9-azapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5(17),6(10),8,11(16),12,14-octaene
• SMILES: c1ccc(-c2nc(-c3ccc(-c4cc5oc6cccc7c8nc(-c9ccccc9)oc8c(c4)c5c67)cc3)nc(-c3ccc4ccccc4c3)n2)cc1
• InChI: InChI=1S/C46H26N4O2/c1-3-11-29(12-4-1)43-48-44(50-45(49-43)33-23-20-27-10-7-8-15-32(27)24-33)30-21-18-28(19-22-30)34-25-36-40-38(26-34)51-37-17-9-16-35(39(37)40)41-42(36)52-46(47-41)31-13-5-2-6-14-31/h1-26H
• InChIKey: HPSMEBJEECJNDY-UHFFFAOYSA-N
• XLogP: 11.99
• TPSA: 77.84 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.74
LogP ≤ 5	11.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-8-phenyl-7,18-dioxa-9-azapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5(17),6(10),8,11(16),12,14-octaene?

The IUPAC name of 3-[4-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-8-phenyl-7,18-dioxa-9-azapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5(17),6(10),8,11(16),12,14-octaene (CID 177089796) is 3-[4-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-8-phenyl-7,18-dioxa-9-azapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5(17),6(10),8,11(16),12,14-octaene.

What is the SMILES notation for 3-[4-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-8-phenyl-7,18-dioxa-9-azapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5(17),6(10),8,11(16),12,14-octaene?

The canonical SMILES for 3-[4-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-8-phenyl-7,18-dioxa-9-azapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5(17),6(10),8,11(16),12,14-octaene is c1ccc(-c2nc(-c3ccc(-c4cc5oc6cccc7c8nc(-c9ccccc9)oc8c(c4)c5c67)cc3)nc(-c3ccc4ccccc4c3)n2)cc1.

What is the InChIKey of 3-[4-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-8-phenyl-7,18-dioxa-9-azapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5(17),6(10),8,11(16),12,14-octaene?

The InChIKey is HPSMEBJEECJNDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H26N4O2/c1-3-11-29(12-4-1)43-48-44(50-45(49-43)33-23-20-27-10-7-8-15-32(27)24-33)30-21-18-28(19-22-30)34-25-36-40-38(26-34)51-37-17-9-16-35(39(37)40)41-42(36)52-46(47-41)31-13-5-2-6-14-31/h1-26H.

What are the key properties of 3-[4-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-8-phenyl-7,18-dioxa-9-azapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5(17),6(10),8,11(16),12,14-octaene?

3-[4-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-8-phenyl-7,18-dioxa-9-azapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5(17),6(10),8,11(16),12,14-octaene has a molecular weight of 666.74 g/mol, XLogP of 11.99, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-8-phenyl-7,18-dioxa-9-azapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5(17),6(10),8,11(16),12,14-octaene is sourced from PubChem (CID 177089796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).