9-triphenylen-2-yl-1,9,18-triazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3,5,7,11,13,15,17,19,21,23-undecaene

C39H23N3 — CID 142565570

About 9-triphenylen-2-yl-1,9,18-triazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3,5,7,11,13,15,17,19,21,23-undecaene

9-triphenylen-2-yl-1,9,18-triazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3,5,7,11,13,15,17,19,21,23-undecaene (PubChem CID 142565570) has the molecular formula C39H23N3 and a molecular weight of 533.63 g/mol. Its IUPAC name is 9-triphenylen-2-yl-1,9,18-triazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3,5,7,11,13,15,17,19,21,23-undecaene.

Molecular Properties

• Compound Name: 9-triphenylen-2-yl-1,9,18-triazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3,5,7,11,13,15,17,19,21,23-undecaene
• PubChem CID: 142565570
• Molecular Formula: C39H23N3
• Molecular Weight: 533.63 g/mol
• Exact Mass: 533.19
• IUPAC Name: 9-triphenylen-2-yl-1,9,18-triazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3,5,7,11,13,15,17,19,21,23-undecaene
• SMILES: c1ccc2c(c1)nc1c3ccccc3c3c(c4ccccc4n3-c3ccc4c5ccccc5c5ccccc5c4c3)n21
• InChI: InChI=1S/C39H23N3/c1-2-13-27-25(11-1)26-12-3-4-14-28(26)33-23-24(21-22-29(27)33)41-35-19-9-7-17-32(35)38-37(41)30-15-5-6-16-31(30)39-40-34-18-8-10-20-36(34)42(38)39/h1-23H
• InChIKey: ZYODVCXLSZGXNI-UHFFFAOYSA-N
• XLogP: 10.20
• TPSA: 22.23 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.63
LogP ≤ 5	10.20
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 9-triphenylen-2-yl-1,9,18-triazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3,5,7,11,13,15,17,19,21,23-undecaene?

The IUPAC name of 9-triphenylen-2-yl-1,9,18-triazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3,5,7,11,13,15,17,19,21,23-undecaene (CID 142565570) is 9-triphenylen-2-yl-1,9,18-triazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3,5,7,11,13,15,17,19,21,23-undecaene.

What is the SMILES notation for 9-triphenylen-2-yl-1,9,18-triazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3,5,7,11,13,15,17,19,21,23-undecaene?

The canonical SMILES for 9-triphenylen-2-yl-1,9,18-triazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3,5,7,11,13,15,17,19,21,23-undecaene is c1ccc2c(c1)nc1c3ccccc3c3c(c4ccccc4n3-c3ccc4c5ccccc5c5ccccc5c4c3)n21.

What is the InChIKey of 9-triphenylen-2-yl-1,9,18-triazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3,5,7,11,13,15,17,19,21,23-undecaene?

The InChIKey is ZYODVCXLSZGXNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H23N3/c1-2-13-27-25(11-1)26-12-3-4-14-28(26)33-23-24(21-22-29(27)33)41-35-19-9-7-17-32(35)38-37(41)30-15-5-6-16-31(30)39-40-34-18-8-10-20-36(34)42(38)39/h1-23H.

What are the key properties of 9-triphenylen-2-yl-1,9,18-triazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3,5,7,11,13,15,17,19,21,23-undecaene?

9-triphenylen-2-yl-1,9,18-triazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3,5,7,11,13,15,17,19,21,23-undecaene has a molecular weight of 533.63 g/mol, XLogP of 10.20, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-triphenylen-2-yl-1,9,18-triazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3,5,7,11,13,15,17,19,21,23-undecaene is sourced from PubChem (CID 142565570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).