4-[7-(5,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaen-4-yl)naphthalen-2-yl]-5,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene

C46H26N6 — CID 58038072

About 4-[7-(5,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaen-4-yl)naphthalen-2-yl]-5,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene

4-[7-(5,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaen-4-yl)naphthalen-2-yl]-5,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene (PubChem CID 58038072) has the molecular formula C46H26N6 and a molecular weight of 662.76 g/mol. Its IUPAC name is 4-[7-(5,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaen-4-yl)naphthalen-2-yl]-5,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene.

Molecular Properties

• Compound Name: 4-[7-(5,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaen-4-yl)naphthalen-2-yl]-5,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene
• PubChem CID: 58038072
• Molecular Formula: C46H26N6
• Molecular Weight: 662.76 g/mol
• Exact Mass: 662.22
• IUPAC Name: 4-[7-(5,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaen-4-yl)naphthalen-2-yl]-5,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene
• SMILES: c1ccc2c(c1)nc1c3cc(-c4ccc5ccc(-c6cc7c(cn6)c6ccccc6n6c8ccccc8nc76)cc5c4)ncc3c3ccccc3n21
• InChI: InChI=1S/C46H26N6/c1-5-13-41-31(9-1)35-25-47-39(23-33(35)45-49-37-11-3-7-15-43(37)51(41)45)28-19-17-27-18-20-29(22-30(27)21-28)40-24-34-36(26-48-40)32-10-2-6-14-42(32)52-44-16-8-4-12-38(44)50-46(34)52/h1-26H
• InChIKey: GDJAMAJIDPDUJL-UHFFFAOYSA-N
• XLogP: 11.18
• TPSA: 60.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.76
LogP ≤ 5	11.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[7-(5,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaen-4-yl)naphthalen-2-yl]-5,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene?

The IUPAC name of 4-[7-(5,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaen-4-yl)naphthalen-2-yl]-5,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene (CID 58038072) is 4-[7-(5,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaen-4-yl)naphthalen-2-yl]-5,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene.

What is the SMILES notation for 4-[7-(5,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaen-4-yl)naphthalen-2-yl]-5,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene?

The canonical SMILES for 4-[7-(5,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaen-4-yl)naphthalen-2-yl]-5,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene is c1ccc2c(c1)nc1c3cc(-c4ccc5ccc(-c6cc7c(cn6)c6ccccc6n6c8ccccc8nc76)cc5c4)ncc3c3ccccc3n21.

What is the InChIKey of 4-[7-(5,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaen-4-yl)naphthalen-2-yl]-5,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene?

The InChIKey is GDJAMAJIDPDUJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H26N6/c1-5-13-41-31(9-1)35-25-47-39(23-33(35)45-49-37-11-3-7-15-43(37)51(41)45)28-19-17-27-18-20-29(22-30(27)21-28)40-24-34-36(26-48-40)32-10-2-6-14-42(32)52-44-16-8-4-12-38(44)50-46(34)52/h1-26H.

What are the key properties of 4-[7-(5,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaen-4-yl)naphthalen-2-yl]-5,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene?

4-[7-(5,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaen-4-yl)naphthalen-2-yl]-5,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene has a molecular weight of 662.76 g/mol, XLogP of 11.18, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-(5,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaen-4-yl)naphthalen-2-yl]-5,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene is sourced from PubChem (CID 58038072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).