15-[3-(3-triphenylen-2-ylphenyl)phenyl]-6,14,16-triazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene

C48H29N3 — CID 139516390

About 15-[3-(3-triphenylen-2-ylphenyl)phenyl]-6,14,16-triazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene

15-[3-(3-triphenylen-2-ylphenyl)phenyl]-6,14,16-triazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene (PubChem CID 139516390) has the molecular formula C48H29N3 and a molecular weight of 647.78 g/mol. Its IUPAC name is 15-[3-(3-triphenylen-2-ylphenyl)phenyl]-6,14,16-triazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene.

Molecular Properties

• Compound Name: 15-[3-(3-triphenylen-2-ylphenyl)phenyl]-6,14,16-triazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
• PubChem CID: 139516390
• Molecular Formula: C48H29N3
• Molecular Weight: 647.78 g/mol
• Exact Mass: 647.24
• IUPAC Name: 15-[3-(3-triphenylen-2-ylphenyl)phenyl]-6,14,16-triazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
• SMILES: c1cc(-c2cccc(-c3nc4cccc5c4n3-c3ccccc3-c3ncccc3-5)c2)cc(-c2ccc3c4ccccc4c4ccccc4c3c2)c1
• InChI: InChI=1S/C48H29N3/c1-2-17-37-35(15-1)36-16-3-4-18-38(36)43-29-33(24-25-39(37)43)31-12-7-11-30(27-31)32-13-8-14-34(28-32)48-50-44-22-9-20-41-40-21-10-26-49-46(40)42-19-5-6-23-45(42)51(48)47(41)44/h1-29H
• InChIKey: MXHSSDWXAZLNHW-UHFFFAOYSA-N
• XLogP: 12.53
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.78
LogP ≤ 5	12.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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-(3-triphenylen-2-ylphenyl)phenyl]-6,14,16-triazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?

The IUPAC name of 15-[3-(3-triphenylen-2-ylphenyl)phenyl]-6,14,16-triazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene (CID 139516390) is 15-[3-(3-triphenylen-2-ylphenyl)phenyl]-6,14,16-triazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene.

What is the SMILES notation for 15-[3-(3-triphenylen-2-ylphenyl)phenyl]-6,14,16-triazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?

The canonical SMILES for 15-[3-(3-triphenylen-2-ylphenyl)phenyl]-6,14,16-triazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene is c1cc(-c2cccc(-c3nc4cccc5c4n3-c3ccccc3-c3ncccc3-5)c2)cc(-c2ccc3c4ccccc4c4ccccc4c3c2)c1.

What is the InChIKey of 15-[3-(3-triphenylen-2-ylphenyl)phenyl]-6,14,16-triazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?

The InChIKey is MXHSSDWXAZLNHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H29N3/c1-2-17-37-35(15-1)36-16-3-4-18-38(36)43-29-33(24-25-39(37)43)31-12-7-11-30(27-31)32-13-8-14-34(28-32)48-50-44-22-9-20-41-40-21-10-26-49-46(40)42-19-5-6-23-45(42)51(48)47(41)44/h1-29H.

What are the key properties of 15-[3-(3-triphenylen-2-ylphenyl)phenyl]-6,14,16-triazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?

15-[3-(3-triphenylen-2-ylphenyl)phenyl]-6,14,16-triazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene has a molecular weight of 647.78 g/mol, XLogP of 12.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 15-[3-(3-triphenylen-2-ylphenyl)phenyl]-6,14,16-triazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene is sourced from PubChem (CID 139516390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).