2-cyclohexa-1,5-dien-1-yl-4-[3-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)phenyl]-6-phenyl-1,3,5-triazine

C39H25N3O — CID 164569004

About 2-cyclohexa-1,5-dien-1-yl-4-[3-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)phenyl]-6-phenyl-1,3,5-triazine

2-cyclohexa-1,5-dien-1-yl-4-[3-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)phenyl]-6-phenyl-1,3,5-triazine (PubChem CID 164569004) has the molecular formula C39H25N3O and a molecular weight of 551.65 g/mol. Its IUPAC name is 2-cyclohexa-1,5-dien-1-yl-4-[3-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)phenyl]-6-phenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-cyclohexa-1,5-dien-1-yl-4-[3-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)phenyl]-6-phenyl-1,3,5-triazine
• PubChem CID: 164569004
• Molecular Formula: C39H25N3O
• Molecular Weight: 551.65 g/mol
• Exact Mass: 551.20
• IUPAC Name: 2-cyclohexa-1,5-dien-1-yl-4-[3-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)phenyl]-6-phenyl-1,3,5-triazine
• SMILES: C1=CC(c2nc(-c3ccccc3)nc(-c3cccc(-c4cc5oc6cccc7c8ccccc8c(c4)c5c67)c3)n2)=CCC1
• InChI: InChI=1S/C39H25N3O/c1-3-11-24(12-4-1)37-40-38(25-13-5-2-6-14-25)42-39(41-37)27-16-9-15-26(21-27)28-22-32-30-18-8-7-17-29(30)31-19-10-20-33-35(31)36(32)34(23-28)43-33/h1,3-5,7-23H,2,6H2
• InChIKey: VEVLLWXELIXCJA-UHFFFAOYSA-N
• XLogP: 10.25
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.65
LogP ≤ 5	10.25
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 2-cyclohexa-1,5-dien-1-yl-4-[3-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)phenyl]-6-phenyl-1,3,5-triazine?

The IUPAC name of 2-cyclohexa-1,5-dien-1-yl-4-[3-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)phenyl]-6-phenyl-1,3,5-triazine (CID 164569004) is 2-cyclohexa-1,5-dien-1-yl-4-[3-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)phenyl]-6-phenyl-1,3,5-triazine.

What is the SMILES notation for 2-cyclohexa-1,5-dien-1-yl-4-[3-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)phenyl]-6-phenyl-1,3,5-triazine?

The canonical SMILES for 2-cyclohexa-1,5-dien-1-yl-4-[3-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)phenyl]-6-phenyl-1,3,5-triazine is C1=CC(c2nc(-c3ccccc3)nc(-c3cccc(-c4cc5oc6cccc7c8ccccc8c(c4)c5c67)c3)n2)=CCC1.

What is the InChIKey of 2-cyclohexa-1,5-dien-1-yl-4-[3-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)phenyl]-6-phenyl-1,3,5-triazine?

The InChIKey is VEVLLWXELIXCJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H25N3O/c1-3-11-24(12-4-1)37-40-38(25-13-5-2-6-14-25)42-39(41-37)27-16-9-15-26(21-27)28-22-32-30-18-8-7-17-29(30)31-19-10-20-33-35(31)36(32)34(23-28)43-33/h1,3-5,7-23H,2,6H2.

What are the key properties of 2-cyclohexa-1,5-dien-1-yl-4-[3-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)phenyl]-6-phenyl-1,3,5-triazine?

2-cyclohexa-1,5-dien-1-yl-4-[3-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)phenyl]-6-phenyl-1,3,5-triazine has a molecular weight of 551.65 g/mol, XLogP of 10.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclohexa-1,5-dien-1-yl-4-[3-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)phenyl]-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 164569004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).