2-(5-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl)propan-2-yl 3,5-dinitrobenzoate

C25H22N2O6 — CID 90487357

IUPAC2-(5-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl)propan-2-yl 3,5-dinitrobenzoate
SMILESCC(C)(OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1ccc2c(c1)CCCc1ccccc1-2
InChIInChI=1S/C25H22N2O6/c1-25(2,33-24(28)18-13-20(26(29)30)15-21(14-18)27(31)32)19-10-11-23-17(12-19)8-5-7-16-6-3-4-9-22(16)23/h3-4,6,9-15H,5,7-8H2,1-2H3
InChIKeyZKQLUKFPHYYNSA-UHFFFAOYSA-N
MW446.46 g/mol
LogP5.75
Rot. Bonds5

About 2-(5-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl)propan-2-yl 3,5-dinitrobenzoate

2-(5-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl)propan-2-yl 3,5-dinitrobenzoate (PubChem CID 90487357) has the molecular formula C25H22N2O6 and a molecular weight of 446.46 g/mol. Its IUPAC name is 2-(5-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl)propan-2-yl 3,5-dinitrobenzoate.

Molecular Properties

Compound Name2-(5-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl)propan-2-yl 3,5-dinitrobenzoate
PubChem CID90487357
Molecular FormulaC25H22N2O6
Molecular Weight446.46 g/mol
Exact Mass446.15
IUPAC Name2-(5-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl)propan-2-yl 3,5-dinitrobenzoate
SMILESCC(C)(OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1ccc2c(c1)CCCc1ccccc1-2
InChIInChI=1S/C25H22N2O6/c1-25(2,33-24(28)18-13-20(26(29)30)15-21(14-18)27(31)32)19-10-11-23-17(12-19)8-5-7-16-6-3-4-9-22(16)23/h3-4,6,9-15H,5,7-8H2,1-2H3
InChIKeyZKQLUKFPHYYNSA-UHFFFAOYSA-N
XLogP5.75
TPSA112.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.46
LogP ≤ 55.75
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

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CID 12058365
methyl 2-oxotricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-6-carboxylate
CID 18998711
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[(1R,2S,4R)-2-benzoyloxy-4-tert-butylcyclohexyl] 3,5-dinitrobenzoate
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5,6,8,9,10,11-hexahydrobenzo[a]anthracen-10-ol
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Frequently Asked Questions

What is the IUPAC name of 2-(5-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl)propan-2-yl 3,5-dinitrobenzoate?
The IUPAC name of 2-(5-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl)propan-2-yl 3,5-dinitrobenzoate (CID 90487357) is 2-(5-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl)propan-2-yl 3,5-dinitrobenzoate.
What is the SMILES notation for 2-(5-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl)propan-2-yl 3,5-dinitrobenzoate?
The canonical SMILES for 2-(5-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl)propan-2-yl 3,5-dinitrobenzoate is CC(C)(OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1ccc2c(c1)CCCc1ccccc1-2.
What is the InChIKey of 2-(5-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl)propan-2-yl 3,5-dinitrobenzoate?
The InChIKey is ZKQLUKFPHYYNSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O6/c1-25(2,33-24(28)18-13-20(26(29)30)15-21(14-18)27(31)32)19-10-11-23-17(12-19)8-5-7-16-6-3-4-9-22(16)23/h3-4,6,9-15H,5,7-8H2,1-2H3.
What are the key properties of 2-(5-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl)propan-2-yl 3,5-dinitrobenzoate?
2-(5-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl)propan-2-yl 3,5-dinitrobenzoate has a molecular weight of 446.46 g/mol, XLogP of 5.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl)propan-2-yl 3,5-dinitrobenzoate is sourced from PubChem (CID 90487357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).