4-(3-methylphenyl)-N-(4-nitrophenoxy)tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2(7),3,5,8,10,12,15,17-nonaen-14-imine

C32H22N2O3 — CID 176729903

IUPAC4-(3-methylphenyl)-N-(4-nitrophenoxy)tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2(7),3,5,8,10,12,15,17-nonaen-14-imine
SMILESCc1cccc(-c2ccc3c4ccccc4c(=NOc4ccc([N+](=O)[O-])cc4)c4ccccc4c3c2)c1
InChIInChI=1S/C32H22N2O3/c1-21-7-6-8-22(19-21)23-13-18-28-26-9-2-4-11-29(26)32(30-12-5-3-10-27(30)31(28)20-23)33-37-25-16-14-24(15-17-25)34(35)36/h2-20H,1H3
InChIKeyVTMZUXAMGNZGFP-UHFFFAOYSA-N
MW482.54 g/mol
LogP7.92
Rot. Bonds4

About 4-(3-methylphenyl)-N-(4-nitrophenoxy)tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2(7),3,5,8,10,12,15,17-nonaen-14-imine

4-(3-methylphenyl)-N-(4-nitrophenoxy)tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2(7),3,5,8,10,12,15,17-nonaen-14-imine (PubChem CID 176729903) has the molecular formula C32H22N2O3 and a molecular weight of 482.54 g/mol. Its IUPAC name is 4-(3-methylphenyl)-N-(4-nitrophenoxy)tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2(7),3,5,8,10,12,15,17-nonaen-14-imine.

Molecular Properties

Compound Name4-(3-methylphenyl)-N-(4-nitrophenoxy)tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2(7),3,5,8,10,12,15,17-nonaen-14-imine
PubChem CID176729903
Molecular FormulaC32H22N2O3
Molecular Weight482.54 g/mol
Exact Mass482.16
IUPAC Name4-(3-methylphenyl)-N-(4-nitrophenoxy)tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2(7),3,5,8,10,12,15,17-nonaen-14-imine
SMILESCc1cccc(-c2ccc3c4ccccc4c(=NOc4ccc([N+](=O)[O-])cc4)c4ccccc4c3c2)c1
InChIInChI=1S/C32H22N2O3/c1-21-7-6-8-22(19-21)23-13-18-28-26-9-2-4-11-29(26)32(30-12-5-3-10-27(30)31(28)20-23)33-37-25-16-14-24(15-17-25)34(35)36/h2-20H,1H3
InChIKeyVTMZUXAMGNZGFP-UHFFFAOYSA-N
XLogP7.92
TPSA64.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.54
LogP ≤ 57.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(3-methylphenyl)-N-(4-nitrophenoxy)tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2(7),3,5,8,10,12,15,17-nonaen-14-imine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methylphenyl)-N-(4-nitrophenoxy)tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2(7),3,5,8,10,12,15,17-nonaen-14-imine?
The IUPAC name of 4-(3-methylphenyl)-N-(4-nitrophenoxy)tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2(7),3,5,8,10,12,15,17-nonaen-14-imine (CID 176729903) is 4-(3-methylphenyl)-N-(4-nitrophenoxy)tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2(7),3,5,8,10,12,15,17-nonaen-14-imine.
What is the SMILES notation for 4-(3-methylphenyl)-N-(4-nitrophenoxy)tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2(7),3,5,8,10,12,15,17-nonaen-14-imine?
The canonical SMILES for 4-(3-methylphenyl)-N-(4-nitrophenoxy)tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2(7),3,5,8,10,12,15,17-nonaen-14-imine is Cc1cccc(-c2ccc3c4ccccc4c(=NOc4ccc([N+](=O)[O-])cc4)c4ccccc4c3c2)c1.
What is the InChIKey of 4-(3-methylphenyl)-N-(4-nitrophenoxy)tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2(7),3,5,8,10,12,15,17-nonaen-14-imine?
The InChIKey is VTMZUXAMGNZGFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22N2O3/c1-21-7-6-8-22(19-21)23-13-18-28-26-9-2-4-11-29(26)32(30-12-5-3-10-27(30)31(28)20-23)33-37-25-16-14-24(15-17-25)34(35)36/h2-20H,1H3.
What are the key properties of 4-(3-methylphenyl)-N-(4-nitrophenoxy)tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2(7),3,5,8,10,12,15,17-nonaen-14-imine?
4-(3-methylphenyl)-N-(4-nitrophenoxy)tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2(7),3,5,8,10,12,15,17-nonaen-14-imine has a molecular weight of 482.54 g/mol, XLogP of 7.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylphenyl)-N-(4-nitrophenoxy)tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2(7),3,5,8,10,12,15,17-nonaen-14-imine is sourced from PubChem (CID 176729903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).