3-naphthalen-2-yl-10-(2,3,4,5,6-pentadeuteriophenyl)-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene

C36H23N — CID 129034397

About 3-naphthalen-2-yl-10-(2,3,4,5,6-pentadeuteriophenyl)-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene

3-naphthalen-2-yl-10-(2,3,4,5,6-pentadeuteriophenyl)-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene (PubChem CID 129034397) has the molecular formula C36H23N and a molecular weight of 474.62 g/mol. Its IUPAC name is 3-naphthalen-2-yl-10-(2,3,4,5,6-pentadeuteriophenyl)-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene.

Molecular Properties

• Compound Name: 3-naphthalen-2-yl-10-(2,3,4,5,6-pentadeuteriophenyl)-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene
• PubChem CID: 129034397
• Molecular Formula: C36H23N
• Molecular Weight: 474.62 g/mol
• Exact Mass: 474.21
• IUPAC Name: 3-naphthalen-2-yl-10-(2,3,4,5,6-pentadeuteriophenyl)-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene
• SMILES: [2H]c1c([2H])c([2H])c(-c2cc3ccc4cc(-c5ccc6ccccc6c5)cc5c4c3c(c2)n5-c2ccccc2)c([2H])c1[2H]
• InChI: InChI=1S/C36H23N/c1-3-9-24(10-4-1)30-20-28-17-18-29-21-31(27-16-15-25-11-7-8-12-26(25)19-27)23-34-36(29)35(28)33(22-30)37(34)32-13-5-2-6-14-32/h1-23H/i1D,3D,4D,9D,10D
• InChIKey: KWERVHZDIWNTDV-MBRJKSRSSA-N
• XLogP: 9.86
• TPSA: 4.93 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.62
LogP ≤ 5	9.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-naphthalen-2-yl-10-(2,3,4,5,6-pentadeuteriophenyl)-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene?

The IUPAC name of 3-naphthalen-2-yl-10-(2,3,4,5,6-pentadeuteriophenyl)-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene (CID 129034397) is 3-naphthalen-2-yl-10-(2,3,4,5,6-pentadeuteriophenyl)-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene.

What is the SMILES notation for 3-naphthalen-2-yl-10-(2,3,4,5,6-pentadeuteriophenyl)-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene?

The canonical SMILES for 3-naphthalen-2-yl-10-(2,3,4,5,6-pentadeuteriophenyl)-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene is [2H]c1c([2H])c([2H])c(-c2cc3ccc4cc(-c5ccc6ccccc6c5)cc5c4c3c(c2)n5-c2ccccc2)c([2H])c1[2H].

What is the InChIKey of 3-naphthalen-2-yl-10-(2,3,4,5,6-pentadeuteriophenyl)-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene?

The InChIKey is KWERVHZDIWNTDV-MBRJKSRSSA-N. The full InChI is InChI=1S/C36H23N/c1-3-9-24(10-4-1)30-20-28-17-18-29-21-31(27-16-15-25-11-7-8-12-26(25)19-27)23-34-36(29)35(28)33(22-30)37(34)32-13-5-2-6-14-32/h1-23H/i1D,3D,4D,9D,10D.

What are the key properties of 3-naphthalen-2-yl-10-(2,3,4,5,6-pentadeuteriophenyl)-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene?

3-naphthalen-2-yl-10-(2,3,4,5,6-pentadeuteriophenyl)-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene has a molecular weight of 474.62 g/mol, XLogP of 9.86, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-naphthalen-2-yl-10-(2,3,4,5,6-pentadeuteriophenyl)-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene is sourced from PubChem (CID 129034397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).