CID 157437436

C52H53B2Cl3N8NaO8P — CID 157437436

IUPAC—
SMILESC.C.CO.Cn1nc(-c2ccc(C=O)o2)c2ccccc21.Cn1nc(-c2ccc(CO)o2)c2ccccc21.Cn1nc(-c2ccco2)c2ccccc21.O=P(Cl)(Cl)Cl.[B].[B].[H-].[Na+].c1coc(-c2n[nH]c3ccccc23)c1
InChIInChI=1S/C13H12N2O2.C13H10N2O2.C12H10N2O.C11H8N2O.CH4O.2CH4.2B.Cl3OP.Na.H/c2*1-15-11-5-3-2-4-10(11)13(14-15)12-7-6-9(8-16)17-12;1-14-10-6-3-2-5-9(10)12(13-14)11-7-4-8-15-11;1-2-5-9-8(4-1)11(13-12-9)10-6-3-7-14-10;1-2;;;;;1-5(2,3)4;;/h2-7,16H,8H2,1H3;2-8H,1H3;2-8H,1H3;1-7H,(H,12,13);2H,1H3;2*1H4;;;;;/q;;;;;;;;;;+1;-1
InChIKeyOEJZDUSTAAMKSW-UHFFFAOYSA-N
MW1099.99 g/mol
LogP10.67
Rot. Bonds6

About CID 157437436

CID 157437436 (PubChem CID 157437436) has the molecular formula C52H53B2Cl3N8NaO8P and a molecular weight of 1099.99 g/mol.

Molecular Properties

Compound NameCID 157437436
PubChem CID157437436
Molecular FormulaC52H53B2Cl3N8NaO8P
Molecular Weight1099.99 g/mol
Exact Mass1098.29
IUPAC Name—
SMILESC.C.CO.Cn1nc(-c2ccc(C=O)o2)c2ccccc21.Cn1nc(-c2ccc(CO)o2)c2ccccc21.Cn1nc(-c2ccco2)c2ccccc21.O=P(Cl)(Cl)Cl.[B].[B].[H-].[Na+].c1coc(-c2n[nH]c3ccccc23)c1
InChIInChI=1S/C13H12N2O2.C13H10N2O2.C12H10N2O.C11H8N2O.CH4O.2CH4.2B.Cl3OP.Na.H/c2*1-15-11-5-3-2-4-10(11)13(14-15)12-7-6-9(8-16)17-12;1-14-10-6-3-2-5-9(10)12(13-14)11-7-4-8-15-11;1-2-5-9-8(4-1)11(13-12-9)10-6-3-7-14-10;1-2;;;;;1-5(2,3)4;;/h2-7,16H,8H2,1H3;2-8H,1H3;2-8H,1H3;1-7H,(H,12,13);2H,1H3;2*1H4;;;;;/q;;;;;;;;;;+1;-1
InChIKeyOEJZDUSTAAMKSW-UHFFFAOYSA-N
XLogP10.67
TPSA209.30 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001099.99
LogP ≤ 510.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157437436?
The IUPAC name of CID 157437436 (CID 157437436) is not available.
What is the SMILES notation for CID 157437436?
The canonical SMILES for CID 157437436 is C.C.CO.Cn1nc(-c2ccc(C=O)o2)c2ccccc21.Cn1nc(-c2ccc(CO)o2)c2ccccc21.Cn1nc(-c2ccco2)c2ccccc21.O=P(Cl)(Cl)Cl.[B].[B].[H-].[Na+].c1coc(-c2n[nH]c3ccccc23)c1.
What is the InChIKey of CID 157437436?
The InChIKey is OEJZDUSTAAMKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2.C13H10N2O2.C12H10N2O.C11H8N2O.CH4O.2CH4.2B.Cl3OP.Na.H/c2*1-15-11-5-3-2-4-10(11)13(14-15)12-7-6-9(8-16)17-12;1-14-10-6-3-2-5-9(10)12(13-14)11-7-4-8-15-11;1-2-5-9-8(4-1)11(13-12-9)10-6-3-7-14-10;1-2;;;;;1-5(2,3)4;;/h2-7,16H,8H2,1H3;2-8H,1H3;2-8H,1H3;1-7H,(H,12,13);2H,1H3;2*1H4;;;;;/q;;;;;;;;;;+1;-1.
What are the key properties of CID 157437436?
CID 157437436 has a molecular weight of 1099.99 g/mol, XLogP of 10.67, 6 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157437436 is sourced from PubChem (CID 157437436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).