8-[2-(3,5-diphenyl-1,2,4-triazol-4-yl)phenyl]-22-phenanthren-9-yl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene

C54H35N5 — CID 129254737

About 8-[2-(3,5-diphenyl-1,2,4-triazol-4-yl)phenyl]-22-phenanthren-9-yl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene

8-[2-(3,5-diphenyl-1,2,4-triazol-4-yl)phenyl]-22-phenanthren-9-yl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene (PubChem CID 129254737) has the molecular formula C54H35N5 and a molecular weight of 753.91 g/mol. Its IUPAC name is 8-[2-(3,5-diphenyl-1,2,4-triazol-4-yl)phenyl]-22-phenanthren-9-yl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene.

Molecular Properties

• Compound Name: 8-[2-(3,5-diphenyl-1,2,4-triazol-4-yl)phenyl]-22-phenanthren-9-yl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene
• PubChem CID: 129254737
• Molecular Formula: C54H35N5
• Molecular Weight: 753.91 g/mol
• Exact Mass: 753.29
• IUPAC Name: 8-[2-(3,5-diphenyl-1,2,4-triazol-4-yl)phenyl]-22-phenanthren-9-yl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene
• SMILES: c1ccc(-c2nnc(-c3ccccc3)n2-c2ccccc2N2c3ccccc3-c3c(n(-c4cc5ccccc5c5ccccc45)c4ccccc34)-c3ccccc32)cc1
• InChI: InChI=1S/C54H35N5/c1-3-19-36(20-4-1)53-55-56-54(37-21-5-2-6-22-37)59(53)49-34-18-17-33-48(49)57-45-30-14-11-27-42(45)51-43-28-12-15-31-46(43)58(52(51)44-29-13-16-32-47(44)57)50-35-38-23-7-8-24-39(38)40-25-9-10-26-41(40)50/h1-35H
• InChIKey: AMGKYAUUAWAMPM-UHFFFAOYSA-N
• XLogP: 13.97
• TPSA: 38.88 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.91
LogP ≤ 5	13.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[2-(3,5-diphenyl-1,2,4-triazol-4-yl)phenyl]-22-phenanthren-9-yl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene?

The IUPAC name of 8-[2-(3,5-diphenyl-1,2,4-triazol-4-yl)phenyl]-22-phenanthren-9-yl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene (CID 129254737) is 8-[2-(3,5-diphenyl-1,2,4-triazol-4-yl)phenyl]-22-phenanthren-9-yl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene.

What is the SMILES notation for 8-[2-(3,5-diphenyl-1,2,4-triazol-4-yl)phenyl]-22-phenanthren-9-yl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene?

The canonical SMILES for 8-[2-(3,5-diphenyl-1,2,4-triazol-4-yl)phenyl]-22-phenanthren-9-yl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene is c1ccc(-c2nnc(-c3ccccc3)n2-c2ccccc2N2c3ccccc3-c3c(n(-c4cc5ccccc5c5ccccc45)c4ccccc34)-c3ccccc32)cc1.

What is the InChIKey of 8-[2-(3,5-diphenyl-1,2,4-triazol-4-yl)phenyl]-22-phenanthren-9-yl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene?

The InChIKey is AMGKYAUUAWAMPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H35N5/c1-3-19-36(20-4-1)53-55-56-54(37-21-5-2-6-22-37)59(53)49-34-18-17-33-48(49)57-45-30-14-11-27-42(45)51-43-28-12-15-31-46(43)58(52(51)44-29-13-16-32-47(44)57)50-35-38-23-7-8-24-39(38)40-25-9-10-26-41(40)50/h1-35H.

What are the key properties of 8-[2-(3,5-diphenyl-1,2,4-triazol-4-yl)phenyl]-22-phenanthren-9-yl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene?

8-[2-(3,5-diphenyl-1,2,4-triazol-4-yl)phenyl]-22-phenanthren-9-yl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene has a molecular weight of 753.91 g/mol, XLogP of 13.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-(3,5-diphenyl-1,2,4-triazol-4-yl)phenyl]-22-phenanthren-9-yl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene is sourced from PubChem (CID 129254737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).