14-phenyl-4-triphenylen-1-yl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2(7),3,5,8,10,12,15,17-nonaene

C42H27N — CID 121400651

About 14-phenyl-4-triphenylen-1-yl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2(7),3,5,8,10,12,15,17-nonaene

14-phenyl-4-triphenylen-1-yl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2(7),3,5,8,10,12,15,17-nonaene (PubChem CID 121400651) has the molecular formula C42H27N and a molecular weight of 545.69 g/mol. Its IUPAC name is 14-phenyl-4-triphenylen-1-yl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2(7),3,5,8,10,12,15,17-nonaene.

Molecular Properties

• Compound Name: 14-phenyl-4-triphenylen-1-yl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2(7),3,5,8,10,12,15,17-nonaene
• PubChem CID: 121400651
• Molecular Formula: C42H27N
• Molecular Weight: 545.69 g/mol
• Exact Mass: 545.21
• IUPAC Name: 14-phenyl-4-triphenylen-1-yl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2(7),3,5,8,10,12,15,17-nonaene
• SMILES: c1ccc(N2c3ccccc3-c3ccc(-c4cccc5c6ccccc6c6ccccc6c45)cc3-c3ccccc32)cc1
• InChI: InChI=1S/C42H27N/c1-2-13-29(14-3-1)43-40-23-10-8-18-35(40)34-26-25-28(27-39(34)36-19-9-11-24-41(36)43)30-21-12-22-38-33-16-5-4-15-31(33)32-17-6-7-20-37(32)42(30)38/h1-27H
• InChIKey: SHGPCUVKBPLNNA-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-4-triphenylen-1-yl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2(7),3,5,8,10,12,15,17-nonaene?

The IUPAC name of 14-phenyl-4-triphenylen-1-yl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2(7),3,5,8,10,12,15,17-nonaene (CID 121400651) is 14-phenyl-4-triphenylen-1-yl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2(7),3,5,8,10,12,15,17-nonaene.

What is the SMILES notation for 14-phenyl-4-triphenylen-1-yl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2(7),3,5,8,10,12,15,17-nonaene?

The canonical SMILES for 14-phenyl-4-triphenylen-1-yl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2(7),3,5,8,10,12,15,17-nonaene is c1ccc(N2c3ccccc3-c3ccc(-c4cccc5c6ccccc6c6ccccc6c45)cc3-c3ccccc32)cc1.

What is the InChIKey of 14-phenyl-4-triphenylen-1-yl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2(7),3,5,8,10,12,15,17-nonaene?

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

What are the key properties of 14-phenyl-4-triphenylen-1-yl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2(7),3,5,8,10,12,15,17-nonaene?

14-phenyl-4-triphenylen-1-yl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2(7),3,5,8,10,12,15,17-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-4-triphenylen-1-yl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2(7),3,5,8,10,12,15,17-nonaene is sourced from PubChem (CID 121400651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).