carbon monoxide;dimethyl (1S,2S,3S,7R,8S,9R)-4,6-diphenyl-4,5-diazatetracyclo[7.2.2.02,8.03,7]trideca-5,10,12-triene-10,11-dicarboxylate;iron

C30H24FeN2O7 — CID 11082434

IUPACcarbon monoxide;dimethyl (1S,2S,3S,7R,8S,9R)-4,6-diphenyl-4,5-diazatetracyclo[7.2.2.02,8.03,7]trideca-5,10,12-triene-10,11-dicarboxylate;iron
SMILESCOC(=O)C1=C(C(=O)OC)[C@@H]2C=C[C@H]1[C@@H]1[C@H]2[C@H]2C(c3ccccc3)=NN(c3ccccc3)[C@H]21.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C27H24N2O4.3CO.Fe/c1-32-26(30)21-17-13-14-18(22(21)27(31)33-2)20-19(17)23-24(15-9-5-3-6-10-15)28-29(25(20)23)16-11-7-4-8-12-16;3*1-2;/h3-14,17-20,23,25H,1-2H3;;;;/t17-,18+,19+,20-,23+,25+;;;;/m1..../s1
InChIKeyJSNMKJBTXATUTJ-BLUNUFGYSA-N
MW580.37 g/mol
LogP3.49
Rot. Bonds4

About carbon monoxide;dimethyl (1S,2S,3S,7R,8S,9R)-4,6-diphenyl-4,5-diazatetracyclo[7.2.2.02,8.03,7]trideca-5,10,12-triene-10,11-dicarboxylate;iron

carbon monoxide;dimethyl (1S,2S,3S,7R,8S,9R)-4,6-diphenyl-4,5-diazatetracyclo[7.2.2.02,8.03,7]trideca-5,10,12-triene-10,11-dicarboxylate;iron (PubChem CID 11082434) has the molecular formula C30H24FeN2O7 and a molecular weight of 580.37 g/mol. Its IUPAC name is carbon monoxide;dimethyl (1S,2S,3S,7R,8S,9R)-4,6-diphenyl-4,5-diazatetracyclo[7.2.2.02,8.03,7]trideca-5,10,12-triene-10,11-dicarboxylate;iron.

Molecular Properties

Compound Namecarbon monoxide;dimethyl (1S,2S,3S,7R,8S,9R)-4,6-diphenyl-4,5-diazatetracyclo[7.2.2.02,8.03,7]trideca-5,10,12-triene-10,11-dicarboxylate;iron
PubChem CID11082434
Molecular FormulaC30H24FeN2O7
Molecular Weight580.37 g/mol
Exact Mass580.09
IUPAC Namecarbon monoxide;dimethyl (1S,2S,3S,7R,8S,9R)-4,6-diphenyl-4,5-diazatetracyclo[7.2.2.02,8.03,7]trideca-5,10,12-triene-10,11-dicarboxylate;iron
SMILESCOC(=O)C1=C(C(=O)OC)[C@@H]2C=C[C@H]1[C@@H]1[C@H]2[C@H]2C(c3ccccc3)=NN(c3ccccc3)[C@H]21.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C27H24N2O4.3CO.Fe/c1-32-26(30)21-17-13-14-18(22(21)27(31)33-2)20-19(17)23-24(15-9-5-3-6-10-15)28-29(25(20)23)16-11-7-4-8-12-16;3*1-2;/h3-14,17-20,23,25H,1-2H3;;;;/t17-,18+,19+,20-,23+,25+;;;;/m1..../s1
InChIKeyJSNMKJBTXATUTJ-BLUNUFGYSA-N
XLogP3.49
TPSA127.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.37
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze carbon monoxide;dimethyl (1S,2S,3S,7R,8S,9R)-4,6-diphenyl-4,5-diazatetracyclo[7.2.2.02,8.03,7]trideca-5,10,12-triene-10,11-dicarboxylate;iron with MolForge

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Frequently Asked Questions

What is the IUPAC name of carbon monoxide;dimethyl (1S,2S,3S,7R,8S,9R)-4,6-diphenyl-4,5-diazatetracyclo[7.2.2.02,8.03,7]trideca-5,10,12-triene-10,11-dicarboxylate;iron?
The IUPAC name of carbon monoxide;dimethyl (1S,2S,3S,7R,8S,9R)-4,6-diphenyl-4,5-diazatetracyclo[7.2.2.02,8.03,7]trideca-5,10,12-triene-10,11-dicarboxylate;iron (CID 11082434) is carbon monoxide;dimethyl (1S,2S,3S,7R,8S,9R)-4,6-diphenyl-4,5-diazatetracyclo[7.2.2.02,8.03,7]trideca-5,10,12-triene-10,11-dicarboxylate;iron.
What is the SMILES notation for carbon monoxide;dimethyl (1S,2S,3S,7R,8S,9R)-4,6-diphenyl-4,5-diazatetracyclo[7.2.2.02,8.03,7]trideca-5,10,12-triene-10,11-dicarboxylate;iron?
The canonical SMILES for carbon monoxide;dimethyl (1S,2S,3S,7R,8S,9R)-4,6-diphenyl-4,5-diazatetracyclo[7.2.2.02,8.03,7]trideca-5,10,12-triene-10,11-dicarboxylate;iron is COC(=O)C1=C(C(=O)OC)[C@@H]2C=C[C@H]1[C@@H]1[C@H]2[C@H]2C(c3ccccc3)=NN(c3ccccc3)[C@H]21.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe].
What is the InChIKey of carbon monoxide;dimethyl (1S,2S,3S,7R,8S,9R)-4,6-diphenyl-4,5-diazatetracyclo[7.2.2.02,8.03,7]trideca-5,10,12-triene-10,11-dicarboxylate;iron?
The InChIKey is JSNMKJBTXATUTJ-BLUNUFGYSA-N. The full InChI is InChI=1S/C27H24N2O4.3CO.Fe/c1-32-26(30)21-17-13-14-18(22(21)27(31)33-2)20-19(17)23-24(15-9-5-3-6-10-15)28-29(25(20)23)16-11-7-4-8-12-16;3*1-2;/h3-14,17-20,23,25H,1-2H3;;;;/t17-,18+,19+,20-,23+,25+;;;;/m1..../s1.
What are the key properties of carbon monoxide;dimethyl (1S,2S,3S,7R,8S,9R)-4,6-diphenyl-4,5-diazatetracyclo[7.2.2.02,8.03,7]trideca-5,10,12-triene-10,11-dicarboxylate;iron?
carbon monoxide;dimethyl (1S,2S,3S,7R,8S,9R)-4,6-diphenyl-4,5-diazatetracyclo[7.2.2.02,8.03,7]trideca-5,10,12-triene-10,11-dicarboxylate;iron has a molecular weight of 580.37 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for carbon monoxide;dimethyl (1S,2S,3S,7R,8S,9R)-4,6-diphenyl-4,5-diazatetracyclo[7.2.2.02,8.03,7]trideca-5,10,12-triene-10,11-dicarboxylate;iron is sourced from PubChem (CID 11082434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).