14-triphenylen-2-yl-1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaene

C37H23N3 — CID 142397326

About 14-triphenylen-2-yl-1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaene

14-triphenylen-2-yl-1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaene (PubChem CID 142397326) has the molecular formula C37H23N3 and a molecular weight of 509.61 g/mol. Its IUPAC name is 14-triphenylen-2-yl-1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaene.

Molecular Properties

• Compound Name: 14-triphenylen-2-yl-1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaene
• PubChem CID: 142397326
• Molecular Formula: C37H23N3
• Molecular Weight: 509.61 g/mol
• Exact Mass: 509.19
• IUPAC Name: 14-triphenylen-2-yl-1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaene
• SMILES: c1ccc2c(c1)-c1ccccc1-n1c(nc3ccccc31)N2c1ccc2c3ccccc3c3ccccc3c2c1
• InChI: InChI=1S/C37H23N3/c1-2-13-27-25(11-1)26-12-3-4-14-28(26)32-23-24(21-22-29(27)32)39-34-18-8-5-15-30(34)31-16-6-9-19-35(31)40-36-20-10-7-17-33(36)38-37(39)40/h1-23H
• InChIKey: REHFDQHBPDIYTD-UHFFFAOYSA-N
• XLogP: 9.94
• TPSA: 21.06 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.61
LogP ≤ 5	9.94
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 14-triphenylen-2-yl-1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaene?

The IUPAC name of 14-triphenylen-2-yl-1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaene (CID 142397326) is 14-triphenylen-2-yl-1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaene.

What is the SMILES notation for 14-triphenylen-2-yl-1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaene?

The canonical SMILES for 14-triphenylen-2-yl-1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaene is c1ccc2c(c1)-c1ccccc1-n1c(nc3ccccc31)N2c1ccc2c3ccccc3c3ccccc3c2c1.

What is the InChIKey of 14-triphenylen-2-yl-1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaene?

The InChIKey is REHFDQHBPDIYTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H23N3/c1-2-13-27-25(11-1)26-12-3-4-14-28(26)32-23-24(21-22-29(27)32)39-34-18-8-5-15-30(34)31-16-6-9-19-35(31)40-36-20-10-7-17-33(36)38-37(39)40/h1-23H.

What are the key properties of 14-triphenylen-2-yl-1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaene?

14-triphenylen-2-yl-1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaene has a molecular weight of 509.61 g/mol, XLogP of 9.94, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 14-triphenylen-2-yl-1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaene is sourced from PubChem (CID 142397326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).