15-triphenylen-2-yl-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

C37H22N2 — CID 139516424

About 15-triphenylen-2-yl-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-triphenylen-2-yl-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 139516424) has the molecular formula C37H22N2 and a molecular weight of 494.60 g/mol. Its IUPAC name is 15-triphenylen-2-yl-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-triphenylen-2-yl-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: 139516424
• Molecular Formula: C37H22N2
• Molecular Weight: 494.60 g/mol
• Exact Mass: 494.18
• IUPAC Name: 15-triphenylen-2-yl-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: c1ccc2c(c1)-c1ccccc1-n1c(-c3ccc4c5ccccc5c5ccccc5c4c3)nc3cccc-2c31
• InChI: InChI=1S/C37H22N2/c1-2-12-26-24(10-1)25-11-3-6-15-29(25)33-22-23(20-21-30(26)33)37-38-34-18-9-17-32-28-14-5-4-13-27(28)31-16-7-8-19-35(31)39(37)36(32)34/h1-22H
• InChIKey: PTZLNVHRIPXJGK-UHFFFAOYSA-N
• XLogP: 9.80
• TPSA: 17.82 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.60
LogP ≤ 5	9.80
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-triphenylen-2-yl-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-triphenylen-2-yl-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 139516424) is 15-triphenylen-2-yl-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-triphenylen-2-yl-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-triphenylen-2-yl-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 c1ccc2c(c1)-c1ccccc1-n1c(-c3ccc4c5ccccc5c5ccccc5c4c3)nc3cccc-2c31.

What is the InChIKey of 15-triphenylen-2-yl-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 PTZLNVHRIPXJGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H22N2/c1-2-12-26-24(10-1)25-11-3-6-15-29(25)33-22-23(20-21-30(26)33)37-38-34-18-9-17-32-28-14-5-4-13-27(28)31-16-7-8-19-35(31)39(37)36(32)34/h1-22H.

What are the key properties of 15-triphenylen-2-yl-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-triphenylen-2-yl-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 494.60 g/mol, XLogP of 9.80, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 15-triphenylen-2-yl-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 139516424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).