5,13-bis(3-nitrophenyl)tetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene-8,16-dione

C29H18N2O6 — CID 102373556

IUPAC5,13-bis(3-nitrophenyl)tetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene-8,16-dione
SMILESO=C1c2cc(-c3cccc([N+](=O)[O-])c3)ccc2C2CC1c1ccc(-c3cccc([N+](=O)[O-])c3)cc1C2=O
InChIInChI=1S/C29H18N2O6/c32-28-24-13-18(16-3-1-5-20(11-16)30(34)35)7-9-22(24)26-15-27(28)23-10-8-19(14-25(23)29(26)33)17-4-2-6-21(12-17)31(36)37/h1-14,26-27H,15H2
InChIKeyILLGZZYMZAOUAG-UHFFFAOYSA-N
MW490.47 g/mol
LogP6.49
Rot. Bonds4

About 5,13-bis(3-nitrophenyl)tetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene-8,16-dione

5,13-bis(3-nitrophenyl)tetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene-8,16-dione (PubChem CID 102373556) has the molecular formula C29H18N2O6 and a molecular weight of 490.47 g/mol. Its IUPAC name is 5,13-bis(3-nitrophenyl)tetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene-8,16-dione.

Molecular Properties

Compound Name5,13-bis(3-nitrophenyl)tetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene-8,16-dione
PubChem CID102373556
Molecular FormulaC29H18N2O6
Molecular Weight490.47 g/mol
Exact Mass490.12
IUPAC Name5,13-bis(3-nitrophenyl)tetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene-8,16-dione
SMILESO=C1c2cc(-c3cccc([N+](=O)[O-])c3)ccc2C2CC1c1ccc(-c3cccc([N+](=O)[O-])c3)cc1C2=O
InChIInChI=1S/C29H18N2O6/c32-28-24-13-18(16-3-1-5-20(11-16)30(34)35)7-9-22(24)26-15-27(28)23-10-8-19(14-25(23)29(26)33)17-4-2-6-21(12-17)31(36)37/h1-14,26-27H,15H2
InChIKeyILLGZZYMZAOUAG-UHFFFAOYSA-N
XLogP6.49
TPSA120.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.47
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(3-nitrophenyl)-3-phenylbenzene
CID 12623202
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3-cyclohexyl-2-(3-nitrophenyl)cyclopent-2-en-1-one
CID 66879565
2-methoxy-4-nitro-1-(3-nitrophenyl)benzene
CID 91596770
1,1'-biphenyl;1,3-dinitrobenzene
CID 174540087
4-fluoro-2-methyl-1-(3-nitrophenyl)benzene
CID 57155248
1-(4-tert-butylphenyl)-3-nitrobenzene
CID 67097835
5-(3-nitrophenyl)-2,3-dihydro-1H-isoindole
CID 135218133
5-(3-nitrophenyl)-1,3-benzodioxole
CID 71197366
1-nitro-3-[4-(trifluoromethyl)phenyl]benzene
CID 54368698
7-nitro-1,2,3,4,4a,9a-hexahydrofluoren-9-one
CID 154621928
3-methoxy-4-(3-nitrophenyl)phenol
CID 24767500

Frequently Asked Questions

What is the IUPAC name of 5,13-bis(3-nitrophenyl)tetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene-8,16-dione?
The IUPAC name of 5,13-bis(3-nitrophenyl)tetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene-8,16-dione (CID 102373556) is 5,13-bis(3-nitrophenyl)tetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene-8,16-dione.
What is the SMILES notation for 5,13-bis(3-nitrophenyl)tetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene-8,16-dione?
The canonical SMILES for 5,13-bis(3-nitrophenyl)tetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene-8,16-dione is O=C1c2cc(-c3cccc([N+](=O)[O-])c3)ccc2C2CC1c1ccc(-c3cccc([N+](=O)[O-])c3)cc1C2=O.
What is the InChIKey of 5,13-bis(3-nitrophenyl)tetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene-8,16-dione?
The InChIKey is ILLGZZYMZAOUAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18N2O6/c32-28-24-13-18(16-3-1-5-20(11-16)30(34)35)7-9-22(24)26-15-27(28)23-10-8-19(14-25(23)29(26)33)17-4-2-6-21(12-17)31(36)37/h1-14,26-27H,15H2.
What are the key properties of 5,13-bis(3-nitrophenyl)tetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene-8,16-dione?
5,13-bis(3-nitrophenyl)tetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene-8,16-dione has a molecular weight of 490.47 g/mol, XLogP of 6.49, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,13-bis(3-nitrophenyl)tetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene-8,16-dione is sourced from PubChem (CID 102373556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).