16-(4-methylphenyl)-21-(4-nitrophenyl)-19-phenyl-15,16,18,20,21-pentazapentacyclo[12.7.0.01,18.02,7.08,13]henicosa-2,4,6,8,10,12,14,19-octaene

C35H26N6O2 — CID 10602986

About 16-(4-methylphenyl)-21-(4-nitrophenyl)-19-phenyl-15,16,18,20,21-pentazapentacyclo[12.7.0.01,18.02,7.08,13]henicosa-2,4,6,8,10,12,14,19-octaene

16-(4-methylphenyl)-21-(4-nitrophenyl)-19-phenyl-15,16,18,20,21-pentazapentacyclo[12.7.0.01,18.02,7.08,13]henicosa-2,4,6,8,10,12,14,19-octaene (PubChem CID 10602986) has the molecular formula C35H26N6O2 and a molecular weight of 562.63 g/mol. Its IUPAC name is 16-(4-methylphenyl)-21-(4-nitrophenyl)-19-phenyl-15,16,18,20,21-pentazapentacyclo[12.7.0.01,18.02,7.08,13]henicosa-2,4,6,8,10,12,14,19-octaene.

Molecular Properties

• Compound Name: 16-(4-methylphenyl)-21-(4-nitrophenyl)-19-phenyl-15,16,18,20,21-pentazapentacyclo[12.7.0.01,18.02,7.08,13]henicosa-2,4,6,8,10,12,14,19-octaene
• PubChem CID: 10602986
• Molecular Formula: C35H26N6O2
• Molecular Weight: 562.63 g/mol
• Exact Mass: 562.21
• IUPAC Name: 16-(4-methylphenyl)-21-(4-nitrophenyl)-19-phenyl-15,16,18,20,21-pentazapentacyclo[12.7.0.01,18.02,7.08,13]henicosa-2,4,6,8,10,12,14,19-octaene
• SMILES: Cc1ccc(N2CN3C(c4ccccc4)=NN(c4ccc([N+](=O)[O-])cc4)C34C(=N2)c2ccccc2-c2ccccc24)cc1
• InChI: InChI=1S/C35H26N6O2/c1-24-15-17-26(18-16-24)39-23-38-34(25-9-3-2-4-10-25)37-40(27-19-21-28(22-20-27)41(42)43)35(38)32-14-8-7-12-30(32)29-11-5-6-13-31(29)33(35)36-39/h2-22H,23H2,1H3
• InChIKey: OZAQLDFJYCGMNV-UHFFFAOYSA-N
• XLogP: 7.10
• TPSA: 77.58 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.63
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 16-(4-methylphenyl)-21-(4-nitrophenyl)-19-phenyl-15,16,18,20,21-pentazapentacyclo[12.7.0.01,18.02,7.08,13]henicosa-2,4,6,8,10,12,14,19-octaene?

The IUPAC name of 16-(4-methylphenyl)-21-(4-nitrophenyl)-19-phenyl-15,16,18,20,21-pentazapentacyclo[12.7.0.01,18.02,7.08,13]henicosa-2,4,6,8,10,12,14,19-octaene (CID 10602986) is 16-(4-methylphenyl)-21-(4-nitrophenyl)-19-phenyl-15,16,18,20,21-pentazapentacyclo[12.7.0.01,18.02,7.08,13]henicosa-2,4,6,8,10,12,14,19-octaene.

What is the SMILES notation for 16-(4-methylphenyl)-21-(4-nitrophenyl)-19-phenyl-15,16,18,20,21-pentazapentacyclo[12.7.0.01,18.02,7.08,13]henicosa-2,4,6,8,10,12,14,19-octaene?

The canonical SMILES for 16-(4-methylphenyl)-21-(4-nitrophenyl)-19-phenyl-15,16,18,20,21-pentazapentacyclo[12.7.0.01,18.02,7.08,13]henicosa-2,4,6,8,10,12,14,19-octaene is Cc1ccc(N2CN3C(c4ccccc4)=NN(c4ccc([N+](=O)[O-])cc4)C34C(=N2)c2ccccc2-c2ccccc24)cc1.

What is the InChIKey of 16-(4-methylphenyl)-21-(4-nitrophenyl)-19-phenyl-15,16,18,20,21-pentazapentacyclo[12.7.0.01,18.02,7.08,13]henicosa-2,4,6,8,10,12,14,19-octaene?

The InChIKey is OZAQLDFJYCGMNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26N6O2/c1-24-15-17-26(18-16-24)39-23-38-34(25-9-3-2-4-10-25)37-40(27-19-21-28(22-20-27)41(42)43)35(38)32-14-8-7-12-30(32)29-11-5-6-13-31(29)33(35)36-39/h2-22H,23H2,1H3.

What are the key properties of 16-(4-methylphenyl)-21-(4-nitrophenyl)-19-phenyl-15,16,18,20,21-pentazapentacyclo[12.7.0.01,18.02,7.08,13]henicosa-2,4,6,8,10,12,14,19-octaene?

16-(4-methylphenyl)-21-(4-nitrophenyl)-19-phenyl-15,16,18,20,21-pentazapentacyclo[12.7.0.01,18.02,7.08,13]henicosa-2,4,6,8,10,12,14,19-octaene has a molecular weight of 562.63 g/mol, XLogP of 7.10, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 16-(4-methylphenyl)-21-(4-nitrophenyl)-19-phenyl-15,16,18,20,21-pentazapentacyclo[12.7.0.01,18.02,7.08,13]henicosa-2,4,6,8,10,12,14,19-octaene is sourced from PubChem (CID 10602986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).