15-(3-triphenylen-2-ylphenyl)-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene

C43H26N2 — CID 139516422

About 15-(3-triphenylen-2-ylphenyl)-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene

15-(3-triphenylen-2-ylphenyl)-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene (PubChem CID 139516422) has the molecular formula C43H26N2 and a molecular weight of 570.70 g/mol. Its IUPAC name is 15-(3-triphenylen-2-ylphenyl)-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene.

Molecular Properties

• Compound Name: 15-(3-triphenylen-2-ylphenyl)-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene
• PubChem CID: 139516422
• Molecular Formula: C43H26N2
• Molecular Weight: 570.70 g/mol
• Exact Mass: 570.21
• IUPAC Name: 15-(3-triphenylen-2-ylphenyl)-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene
• SMILES: c1cc(-c2ccc3c4ccccc4c4ccccc4c3c2)cc(-c2nc3cccc4c3n2-c2ccccc2-c2ccccc2-4)c1
• InChI: InChI=1S/C43H26N2/c1-2-15-32-30(13-1)31-14-3-6-18-35(31)39-26-28(23-24-36(32)39)27-11-9-12-29(25-27)43-44-40-21-10-20-38-34-17-5-4-16-33(34)37-19-7-8-22-41(37)45(43)42(38)40/h1-26H
• InChIKey: UIHLNEVDUQPFMF-UHFFFAOYSA-N
• XLogP: 11.47
• TPSA: 17.82 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.70
LogP ≤ 5	11.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 15-(3-triphenylen-2-ylphenyl)-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene?

The IUPAC name of 15-(3-triphenylen-2-ylphenyl)-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene (CID 139516422) is 15-(3-triphenylen-2-ylphenyl)-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene.

What is the SMILES notation for 15-(3-triphenylen-2-ylphenyl)-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene?

The canonical SMILES for 15-(3-triphenylen-2-ylphenyl)-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene is c1cc(-c2ccc3c4ccccc4c4ccccc4c3c2)cc(-c2nc3cccc4c3n2-c2ccccc2-c2ccccc2-4)c1.

What is the InChIKey of 15-(3-triphenylen-2-ylphenyl)-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene?

The InChIKey is UIHLNEVDUQPFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H26N2/c1-2-15-32-30(13-1)31-14-3-6-18-35(31)39-26-28(23-24-36(32)39)27-11-9-12-29(25-27)43-44-40-21-10-20-38-34-17-5-4-16-33(34)37-19-7-8-22-41(37)45(43)42(38)40/h1-26H.

What are the key properties of 15-(3-triphenylen-2-ylphenyl)-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene?

15-(3-triphenylen-2-ylphenyl)-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene has a molecular weight of 570.70 g/mol, XLogP of 11.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 15-(3-triphenylen-2-ylphenyl)-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene is sourced from PubChem (CID 139516422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).