16-(4-chlorophenyl)-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

C34H23ClN6O2 — CID 10722018

IUPAC16-(4-chlorophenyl)-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
SMILESO=[N+]([O-])c1ccc(N2N=C(c3ccccc3)N3CN(c4ccc(Cl)cc4)N=C4c5ccccc5-c5ccccc5C432)cc1
InChIInChI=1S/C34H23ClN6O2/c35-24-14-16-25(17-15-24)39-22-38-33(23-8-2-1-3-9-23)37-40(26-18-20-27(21-19-26)41(42)43)34(38)31-13-7-6-11-29(31)28-10-4-5-12-30(28)32(34)36-39/h1-21H,22H2
InChIKeySKCLGEYANQPJRV-UHFFFAOYSA-N
MW583.05 g/mol
LogP7.45
Rot. Bonds4

About 16-(4-chlorophenyl)-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-chlorophenyl)-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 10722018) has the molecular formula C34H23ClN6O2 and a molecular weight of 583.05 g/mol. Its IUPAC name is 16-(4-chlorophenyl)-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 Name16-(4-chlorophenyl)-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 CID10722018
Molecular FormulaC34H23ClN6O2
Molecular Weight583.05 g/mol
Exact Mass582.16
IUPAC Name16-(4-chlorophenyl)-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
SMILESO=[N+]([O-])c1ccc(N2N=C(c3ccccc3)N3CN(c4ccc(Cl)cc4)N=C4c5ccccc5-c5ccccc5C432)cc1
InChIInChI=1S/C34H23ClN6O2/c35-24-14-16-25(17-15-24)39-22-38-33(23-8-2-1-3-9-23)37-40(26-18-20-27(21-19-26)41(42)43)34(38)31-13-7-6-11-29(31)28-10-4-5-12-30(28)32(34)36-39/h1-21H,22H2
InChIKeySKCLGEYANQPJRV-UHFFFAOYSA-N
XLogP7.45
TPSA77.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.05
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 16-(4-chlorophenyl)-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 with MolForge

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Related Compounds

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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
21-(4-Nitrophenyl)-19-phenyl-16-oxa-15,18,20,21-tetrazapentacyclo[12.7.0.01,18.02,7.08,13]henicosa-2,4,6,8,10,12,14,19-octaene
CID 10624306
21-(4-Nitrophenyl)-16,19-diphenyl-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
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16-(4-Bromophenyl)-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
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(3R)-4-(4-chlorophenyl)-3-(4-nitrophenyl)-2,5-diphenyl-3H-1,2,4-triazole
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Frequently Asked Questions

What is the IUPAC name of 16-(4-chlorophenyl)-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-chlorophenyl)-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 10722018) is 16-(4-chlorophenyl)-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-chlorophenyl)-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-chlorophenyl)-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 O=[N+]([O-])c1ccc(N2N=C(c3ccccc3)N3CN(c4ccc(Cl)cc4)N=C4c5ccccc5-c5ccccc5C432)cc1.
What is the InChIKey of 16-(4-chlorophenyl)-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 SKCLGEYANQPJRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H23ClN6O2/c35-24-14-16-25(17-15-24)39-22-38-33(23-8-2-1-3-9-23)37-40(26-18-20-27(21-19-26)41(42)43)34(38)31-13-7-6-11-29(31)28-10-4-5-12-30(28)32(34)36-39/h1-21H,22H2.
What are the key properties of 16-(4-chlorophenyl)-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-chlorophenyl)-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 583.05 g/mol, XLogP of 7.45, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(4-chlorophenyl)-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 10722018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).