bis(1-adamantylmethyl) 4,6-dinitro-5-(trioxidanylsulfanyl)benzene-1,3-dicarboxylate

C30H36N2O11S — CID 23393607

IUPACbis(1-adamantylmethyl) 4,6-dinitro-5-(trioxidanylsulfanyl)benzene-1,3-dicarboxylate
SMILESO=C(OCC12CC3CC(CC(C3)C1)C2)c1cc(C(=O)OCC23CC4CC(CC(C4)C2)C3)c([N+](=O)[O-])c(SOOO)c1[N+](=O)[O-]
InChIInChI=1S/C30H36N2O11S/c33-27(40-14-29-8-16-1-17(9-29)3-18(2-16)10-29)22-7-23(25(32(37)38)26(44-43-42-39)24(22)31(35)36)28(34)41-15-30-11-19-4-20(12-30)6-21(5-19)13-30/h7,16-21,39H,1-6,8-15H2
InChIKeyABDUSJXGNLQXCT-UHFFFAOYSA-N
MW632.69 g/mol
LogP6.68
Rot. Bonds11

About bis(1-adamantylmethyl) 4,6-dinitro-5-(trioxidanylsulfanyl)benzene-1,3-dicarboxylate

bis(1-adamantylmethyl) 4,6-dinitro-5-(trioxidanylsulfanyl)benzene-1,3-dicarboxylate (PubChem CID 23393607) has the molecular formula C30H36N2O11S and a molecular weight of 632.69 g/mol. Its IUPAC name is bis(1-adamantylmethyl) 4,6-dinitro-5-(trioxidanylsulfanyl)benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namebis(1-adamantylmethyl) 4,6-dinitro-5-(trioxidanylsulfanyl)benzene-1,3-dicarboxylate
PubChem CID23393607
Molecular FormulaC30H36N2O11S
Molecular Weight632.69 g/mol
Exact Mass632.20
IUPAC Namebis(1-adamantylmethyl) 4,6-dinitro-5-(trioxidanylsulfanyl)benzene-1,3-dicarboxylate
SMILESO=C(OCC12CC3CC(CC(C3)C1)C2)c1cc(C(=O)OCC23CC4CC(CC(C4)C2)C3)c([N+](=O)[O-])c(SOOO)c1[N+](=O)[O-]
InChIInChI=1S/C30H36N2O11S/c33-27(40-14-29-8-16-1-17(9-29)3-18(2-16)10-29)22-7-23(25(32(37)38)26(44-43-42-39)24(22)31(35)36)28(34)41-15-30-11-19-4-20(12-30)6-21(5-19)13-30/h7,16-21,39H,1-6,8-15H2
InChIKeyABDUSJXGNLQXCT-UHFFFAOYSA-N
XLogP6.68
TPSA177.57 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500632.69
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(1-adamantylmethyl) 4,6-dinitro-5-(trioxidanylsulfanyl)benzene-1,3-dicarboxylate?
The IUPAC name of bis(1-adamantylmethyl) 4,6-dinitro-5-(trioxidanylsulfanyl)benzene-1,3-dicarboxylate (CID 23393607) is bis(1-adamantylmethyl) 4,6-dinitro-5-(trioxidanylsulfanyl)benzene-1,3-dicarboxylate.
What is the SMILES notation for bis(1-adamantylmethyl) 4,6-dinitro-5-(trioxidanylsulfanyl)benzene-1,3-dicarboxylate?
The canonical SMILES for bis(1-adamantylmethyl) 4,6-dinitro-5-(trioxidanylsulfanyl)benzene-1,3-dicarboxylate is O=C(OCC12CC3CC(CC(C3)C1)C2)c1cc(C(=O)OCC23CC4CC(CC(C4)C2)C3)c([N+](=O)[O-])c(SOOO)c1[N+](=O)[O-].
What is the InChIKey of bis(1-adamantylmethyl) 4,6-dinitro-5-(trioxidanylsulfanyl)benzene-1,3-dicarboxylate?
The InChIKey is ABDUSJXGNLQXCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O11S/c33-27(40-14-29-8-16-1-17(9-29)3-18(2-16)10-29)22-7-23(25(32(37)38)26(44-43-42-39)24(22)31(35)36)28(34)41-15-30-11-19-4-20(12-30)6-21(5-19)13-30/h7,16-21,39H,1-6,8-15H2.
What are the key properties of bis(1-adamantylmethyl) 4,6-dinitro-5-(trioxidanylsulfanyl)benzene-1,3-dicarboxylate?
bis(1-adamantylmethyl) 4,6-dinitro-5-(trioxidanylsulfanyl)benzene-1,3-dicarboxylate has a molecular weight of 632.69 g/mol, XLogP of 6.68, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-adamantylmethyl) 4,6-dinitro-5-(trioxidanylsulfanyl)benzene-1,3-dicarboxylate is sourced from PubChem (CID 23393607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).