14-phenyl-9-triphenylen-1-yl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene

C42H27N — CID 121400632

About 14-phenyl-9-triphenylen-1-yl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene

14-phenyl-9-triphenylen-1-yl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene (PubChem CID 121400632) has the molecular formula C42H27N and a molecular weight of 545.69 g/mol. Its IUPAC name is 14-phenyl-9-triphenylen-1-yl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene.

Molecular Properties

• Compound Name: 14-phenyl-9-triphenylen-1-yl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene
• PubChem CID: 121400632
• Molecular Formula: C42H27N
• Molecular Weight: 545.69 g/mol
• Exact Mass: 545.21
• IUPAC Name: 14-phenyl-9-triphenylen-1-yl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene
• SMILES: c1ccc(N2c3ccccc3-c3ccccc3-c3c(-c4cccc5c6ccccc6c6ccccc6c45)cccc32)cc1
• InChI: InChI=1S/C42H27N/c1-2-14-28(15-3-1)43-39-26-11-10-20-33(39)32-19-7-9-22-36(32)42-38(25-13-27-40(42)43)37-24-12-23-35-31-17-5-4-16-29(31)30-18-6-8-21-34(30)41(35)37/h1-27H
• InChIKey: MDEWUPYDERHHNA-UHFFFAOYSA-N
• XLogP: 11.93
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.69
LogP ≤ 5	11.93
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 14-phenyl-9-triphenylen-1-yl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene?

The IUPAC name of 14-phenyl-9-triphenylen-1-yl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene (CID 121400632) is 14-phenyl-9-triphenylen-1-yl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene.

What is the SMILES notation for 14-phenyl-9-triphenylen-1-yl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene?

The canonical SMILES for 14-phenyl-9-triphenylen-1-yl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene is c1ccc(N2c3ccccc3-c3ccccc3-c3c(-c4cccc5c6ccccc6c6ccccc6c45)cccc32)cc1.

What is the InChIKey of 14-phenyl-9-triphenylen-1-yl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene?

The InChIKey is MDEWUPYDERHHNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H27N/c1-2-14-28(15-3-1)43-39-26-11-10-20-33(39)32-19-7-9-22-36(32)42-38(25-13-27-40(42)43)37-24-12-23-35-31-17-5-4-16-29(31)30-18-6-8-21-34(30)41(35)37/h1-27H.

What are the key properties of 14-phenyl-9-triphenylen-1-yl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene?

14-phenyl-9-triphenylen-1-yl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene has a molecular weight of 545.69 g/mol, XLogP of 11.93, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 14-phenyl-9-triphenylen-1-yl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene is sourced from PubChem (CID 121400632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).