4-(3-pyren-1-ylphenyl)-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

C40H23N3 — CID 58037757

About 4-(3-pyren-1-ylphenyl)-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-(3-pyren-1-ylphenyl)-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 58037757) has the molecular formula C40H23N3 and a molecular weight of 545.65 g/mol. Its IUPAC name is 4-(3-pyren-1-ylphenyl)-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-(3-pyren-1-ylphenyl)-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: 58037757
• Molecular Formula: C40H23N3
• Molecular Weight: 545.65 g/mol
• Exact Mass: 545.19
• IUPAC Name: 4-(3-pyren-1-ylphenyl)-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: c1cc(-c2cc3c(cn2)c2ccccc2n2c4ccccc4nc32)cc(-c2ccc3ccc4cccc5ccc2c3c45)c1
• InChI: InChI=1S/C40H23N3/c1-3-13-36-30(11-1)33-23-41-35(22-32(33)40-42-34-12-2-4-14-37(34)43(36)40)28-10-6-9-27(21-28)29-19-17-26-16-15-24-7-5-8-25-18-20-31(29)39(26)38(24)25/h1-23H
• InChIKey: NMPROUVBJGHLDI-UHFFFAOYSA-N
• XLogP: 10.42
• TPSA: 30.19 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.65
LogP ≤ 5	10.42
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 4-(3-pyren-1-ylphenyl)-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-(3-pyren-1-ylphenyl)-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 58037757) is 4-(3-pyren-1-ylphenyl)-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-(3-pyren-1-ylphenyl)-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-(3-pyren-1-ylphenyl)-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 c1cc(-c2cc3c(cn2)c2ccccc2n2c4ccccc4nc32)cc(-c2ccc3ccc4cccc5ccc2c3c45)c1.

What is the InChIKey of 4-(3-pyren-1-ylphenyl)-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 NMPROUVBJGHLDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H23N3/c1-3-13-36-30(11-1)33-23-41-35(22-32(33)40-42-34-12-2-4-14-37(34)43(36)40)28-10-6-9-27(21-28)29-19-17-26-16-15-24-7-5-8-25-18-20-31(29)39(26)38(24)25/h1-23H.

What are the key properties of 4-(3-pyren-1-ylphenyl)-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-(3-pyren-1-ylphenyl)-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 545.65 g/mol, XLogP of 10.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-pyren-1-ylphenyl)-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 58037757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).