CID 165040432

C32H55B3BrCl3N6O8PS2 — CID 165040432

IUPAC—
SMILESC.C.C.CC1(C)OB(c2cnc(Cl)c(N(S(C)(=O)=O)S(C)(=O)=O)c2)OC1(C)C.CC1(C)OB(c2cnc(Cl)c(N)c2)OC1(C)C.Nc1cc(Br)cnc1Cl.[2H][B]P
InChIInChI=1S/C13H20BClN2O6S2.C11H16BClN2O2.C5H4BrClN2.3CH4.BH3P/c1-12(2)13(3,4)23-14(22-12)9-7-10(11(15)16-8-9)17(24(5,18)19)25(6,20)21;1-10(2)11(3,4)17-12(16-10)7-5-8(14)9(13)15-6-7;6-3-1-4(8)5(7)9-2-3;;;;1-2/h7-8H,1-6H3;5-6H,14H2,1-4H3;1-2H,8H2;3*1H4;1H,2H2/i;;;;;;1D
InChIKeyYMVSDGSVRRRCFD-YHUGICHZSA-N
MW966.64 g/mol
LogP6.04
Rot. Bonds5

About CID 165040432

CID 165040432 (PubChem CID 165040432) has the molecular formula C32H55B3BrCl3N6O8PS2 and a molecular weight of 966.64 g/mol.

Molecular Properties

Compound NameCID 165040432
PubChem CID165040432
Molecular FormulaC32H55B3BrCl3N6O8PS2
Molecular Weight966.64 g/mol
Exact Mass964.19
IUPAC Name—
SMILESC.C.C.CC1(C)OB(c2cnc(Cl)c(N(S(C)(=O)=O)S(C)(=O)=O)c2)OC1(C)C.CC1(C)OB(c2cnc(Cl)c(N)c2)OC1(C)C.Nc1cc(Br)cnc1Cl.[2H][B]P
InChIInChI=1S/C13H20BClN2O6S2.C11H16BClN2O2.C5H4BrClN2.3CH4.BH3P/c1-12(2)13(3,4)23-14(22-12)9-7-10(11(15)16-8-9)17(24(5,18)19)25(6,20)21;1-10(2)11(3,4)17-12(16-10)7-5-8(14)9(13)15-6-7;6-3-1-4(8)5(7)9-2-3;;;;1-2/h7-8H,1-6H3;5-6H,14H2,1-4H3;1-2H,8H2;3*1H4;1H,2H2/i;;;;;;1D
InChIKeyYMVSDGSVRRRCFD-YHUGICHZSA-N
XLogP6.04
TPSA199.15 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500966.64
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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 165040432?
The IUPAC name of CID 165040432 (CID 165040432) is not available.
What is the SMILES notation for CID 165040432?
The canonical SMILES for CID 165040432 is C.C.C.CC1(C)OB(c2cnc(Cl)c(N(S(C)(=O)=O)S(C)(=O)=O)c2)OC1(C)C.CC1(C)OB(c2cnc(Cl)c(N)c2)OC1(C)C.Nc1cc(Br)cnc1Cl.[2H][B]P.
What is the InChIKey of CID 165040432?
The InChIKey is YMVSDGSVRRRCFD-YHUGICHZSA-N. The full InChI is InChI=1S/C13H20BClN2O6S2.C11H16BClN2O2.C5H4BrClN2.3CH4.BH3P/c1-12(2)13(3,4)23-14(22-12)9-7-10(11(15)16-8-9)17(24(5,18)19)25(6,20)21;1-10(2)11(3,4)17-12(16-10)7-5-8(14)9(13)15-6-7;6-3-1-4(8)5(7)9-2-3;;;;1-2/h7-8H,1-6H3;5-6H,14H2,1-4H3;1-2H,8H2;3*1H4;1H,2H2/i;;;;;;1D.
What are the key properties of CID 165040432?
CID 165040432 has a molecular weight of 966.64 g/mol, XLogP of 6.04, 5 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165040432 is sourced from PubChem (CID 165040432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).