CID 160970105

C51H49BBr2Cl5N7NaO7 — CID 160970105

IUPAC—
SMILESCC(=O)OC(C)=O.C[C-]=O.Clc1ccc([C@@H]2CNCCN2c2ccc(Cl)cc2Cl)cc1.N#Cc1ccc(N2CCN(Cc3ccc(Br)cn3)C[C@H]2c2ccc(Cl)cc2)c(Cl)c1.O.O=Cc1ccc(Br)cn1.[B]=O.[Na+]
InChIInChI=1S/C23H19BrCl2N4.C16H15Cl3N2.C6H4BrNO.C4H6O3.C2H3O.BO.Na.H2O/c24-18-4-7-20(28-13-18)14-29-9-10-30(22-8-1-16(12-27)11-21(22)26)23(15-29)17-2-5-19(25)6-3-17;17-12-3-1-11(2-4-12)16-10-20-7-8-21(16)15-6-5-13(18)9-14(15)19;7-5-1-2-6(4-9)8-3-5;1-3(5)7-4(2)6;1-2-3;1-2;;/h1-8,11,13,23H,9-10,14-15H2;1-6,9,16,20H,7-8,10H2;1-4H;1-2H3;1H3;;;1H2/q;;;;-1;;+1;/t23-;16-;;;;;;/m00....../s1
InChIKeyZFLYZFZNSFTDHF-GQUIUCBGSA-N
MW1242.87 g/mol
LogP8.43
Rot. Bonds7

About CID 160970105

CID 160970105 (PubChem CID 160970105) has the molecular formula C51H49BBr2Cl5N7NaO7 and a molecular weight of 1242.87 g/mol.

Molecular Properties

Compound NameCID 160970105
PubChem CID160970105
Molecular FormulaC51H49BBr2Cl5N7NaO7
Molecular Weight1242.87 g/mol
Exact Mass1238.05
IUPAC Name—
SMILESCC(=O)OC(C)=O.C[C-]=O.Clc1ccc([C@@H]2CNCCN2c2ccc(Cl)cc2Cl)cc1.N#Cc1ccc(N2CCN(Cc3ccc(Br)cn3)C[C@H]2c2ccc(Cl)cc2)c(Cl)c1.O.O=Cc1ccc(Br)cn1.[B]=O.[Na+]
InChIInChI=1S/C23H19BrCl2N4.C16H15Cl3N2.C6H4BrNO.C4H6O3.C2H3O.BO.Na.H2O/c24-18-4-7-20(28-13-18)14-29-9-10-30(22-8-1-16(12-27)11-21(22)26)23(15-29)17-2-5-19(25)6-3-17;17-12-3-1-11(2-4-12)16-10-20-7-8-21(16)15-6-5-13(18)9-14(15)19;7-5-1-2-6(4-9)8-3-5;1-3(5)7-4(2)6;1-2-3;1-2;;/h1-8,11,13,23H,9-10,14-15H2;1-6,9,16,20H,7-8,10H2;1-4H;1-2H3;1H3;;;1H2/q;;;;-1;;+1;/t23-;16-;;;;;;/m00....../s1
InChIKeyZFLYZFZNSFTDHF-GQUIUCBGSA-N
XLogP8.43
TPSA197.40 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001242.87
LogP ≤ 58.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 160970105?
The IUPAC name of CID 160970105 (CID 160970105) is not available.
What is the SMILES notation for CID 160970105?
The canonical SMILES for CID 160970105 is CC(=O)OC(C)=O.C[C-]=O.Clc1ccc([C@@H]2CNCCN2c2ccc(Cl)cc2Cl)cc1.N#Cc1ccc(N2CCN(Cc3ccc(Br)cn3)C[C@H]2c2ccc(Cl)cc2)c(Cl)c1.O.O=Cc1ccc(Br)cn1.[B]=O.[Na+].
What is the InChIKey of CID 160970105?
The InChIKey is ZFLYZFZNSFTDHF-GQUIUCBGSA-N. The full InChI is InChI=1S/C23H19BrCl2N4.C16H15Cl3N2.C6H4BrNO.C4H6O3.C2H3O.BO.Na.H2O/c24-18-4-7-20(28-13-18)14-29-9-10-30(22-8-1-16(12-27)11-21(22)26)23(15-29)17-2-5-19(25)6-3-17;17-12-3-1-11(2-4-12)16-10-20-7-8-21(16)15-6-5-13(18)9-14(15)19;7-5-1-2-6(4-9)8-3-5;1-3(5)7-4(2)6;1-2-3;1-2;;/h1-8,11,13,23H,9-10,14-15H2;1-6,9,16,20H,7-8,10H2;1-4H;1-2H3;1H3;;;1H2/q;;;;-1;;+1;/t23-;16-;;;;;;/m00....../s1.
What are the key properties of CID 160970105?
CID 160970105 has a molecular weight of 1242.87 g/mol, XLogP of 8.43, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160970105 is sourced from PubChem (CID 160970105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).