CID 160741423

C75H104B3ClIMgN10NaO9 — CID 160741423

IUPAC—
SMILESC.C.C.C.CCOC(=O)c1cc(C2CC2)cc2cncn12.CCOC(=O)c1cc(I)cc2cncn12.Cl.O=Cc1cc(C2CC2)cc2cncn12.OC(c1cc(C2CC2)cc2cncn12)C1CCCCC1.OCc1cc(C2CC2)cc2cncn12.O[B]B(O)C1CC1.[B].[CH-]1CCCCC1.[H-].[H-].[Mg+2].[Na+]
InChIInChI=1S/C17H22N2O.C13H14N2O2.C11H12N2O.C11H10N2O.C10H9IN2O2.C6H11.C3H7B2O2.4CH4.B.ClH.Mg.Na.2H/c20-17(13-4-2-1-3-5-13)16-9-14(12-6-7-12)8-15-10-18-11-19(15)16;1-2-17-13(16)12-6-10(9-3-4-9)5-11-7-14-8-15(11)12;2*14-6-11-4-9(8-1-2-8)3-10-5-12-7-13(10)11;1-2-15-10(14)9-4-7(11)3-8-5-12-6-13(8)9;1-2-4-6-5-3-1;6-4-5(7)3-1-2-3;;;;;;;;;;/h8-13,17,20H,1-7H2;5-9H,2-4H2,1H3;3-5,7-8,14H,1-2,6H2;3-8H,1-2H2;3-6H,2H2,1H3;1H,2-6H2;3,6-7H,1-2H2;4*1H4;;1H;;;;/q;;;;;-1;;;;;;;;+2;+1;2*-1
InChIKeyIZPIKRYWAJNTSW-UHFFFAOYSA-N
MW1531.81 g/mol
LogP12.89
Rot. Bonds14

About CID 160741423

CID 160741423 (PubChem CID 160741423) has the molecular formula C75H104B3ClIMgN10NaO9 and a molecular weight of 1531.81 g/mol.

Molecular Properties

Compound NameCID 160741423
PubChem CID160741423
Molecular FormulaC75H104B3ClIMgN10NaO9
Molecular Weight1531.81 g/mol
Exact Mass1530.67
IUPAC Name—
SMILESC.C.C.C.CCOC(=O)c1cc(C2CC2)cc2cncn12.CCOC(=O)c1cc(I)cc2cncn12.Cl.O=Cc1cc(C2CC2)cc2cncn12.OC(c1cc(C2CC2)cc2cncn12)C1CCCCC1.OCc1cc(C2CC2)cc2cncn12.O[B]B(O)C1CC1.[B].[CH-]1CCCCC1.[H-].[H-].[Mg+2].[Na+]
InChIInChI=1S/C17H22N2O.C13H14N2O2.C11H12N2O.C11H10N2O.C10H9IN2O2.C6H11.C3H7B2O2.4CH4.B.ClH.Mg.Na.2H/c20-17(13-4-2-1-3-5-13)16-9-14(12-6-7-12)8-15-10-18-11-19(15)16;1-2-17-13(16)12-6-10(9-3-4-9)5-11-7-14-8-15(11)12;2*14-6-11-4-9(8-1-2-8)3-10-5-12-7-13(10)11;1-2-15-10(14)9-4-7(11)3-8-5-12-6-13(8)9;1-2-4-6-5-3-1;6-4-5(7)3-1-2-3;;;;;;;;;;/h8-13,17,20H,1-7H2;5-9H,2-4H2,1H3;3-5,7-8,14H,1-2,6H2;3-8H,1-2H2;3-6H,2H2,1H3;1H,2-6H2;3,6-7H,1-2H2;4*1H4;;1H;;;;/q;;;;;-1;;;;;;;;+2;+1;2*-1
InChIKeyIZPIKRYWAJNTSW-UHFFFAOYSA-N
XLogP12.89
TPSA237.09 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds14
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001531.81
LogP ≤ 512.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 160741423?
The IUPAC name of CID 160741423 (CID 160741423) is not available.
What is the SMILES notation for CID 160741423?
The canonical SMILES for CID 160741423 is C.C.C.C.CCOC(=O)c1cc(C2CC2)cc2cncn12.CCOC(=O)c1cc(I)cc2cncn12.Cl.O=Cc1cc(C2CC2)cc2cncn12.OC(c1cc(C2CC2)cc2cncn12)C1CCCCC1.OCc1cc(C2CC2)cc2cncn12.O[B]B(O)C1CC1.[B].[CH-]1CCCCC1.[H-].[H-].[Mg+2].[Na+].
What is the InChIKey of CID 160741423?
The InChIKey is IZPIKRYWAJNTSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O.C13H14N2O2.C11H12N2O.C11H10N2O.C10H9IN2O2.C6H11.C3H7B2O2.4CH4.B.ClH.Mg.Na.2H/c20-17(13-4-2-1-3-5-13)16-9-14(12-6-7-12)8-15-10-18-11-19(15)16;1-2-17-13(16)12-6-10(9-3-4-9)5-11-7-14-8-15(11)12;2*14-6-11-4-9(8-1-2-8)3-10-5-12-7-13(10)11;1-2-15-10(14)9-4-7(11)3-8-5-12-6-13(8)9;1-2-4-6-5-3-1;6-4-5(7)3-1-2-3;;;;;;;;;;/h8-13,17,20H,1-7H2;5-9H,2-4H2,1H3;3-5,7-8,14H,1-2,6H2;3-8H,1-2H2;3-6H,2H2,1H3;1H,2-6H2;3,6-7H,1-2H2;4*1H4;;1H;;;;/q;;;;;-1;;;;;;;;+2;+1;2*-1.
What are the key properties of CID 160741423?
CID 160741423 has a molecular weight of 1531.81 g/mol, XLogP of 12.89, 14 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160741423 is sourced from PubChem (CID 160741423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).