CID 157120596

C78H78BBrCl3F13N19OSSn — CID 157120596

IUPAC—
SMILESCC(=O)CCl.CCCC[Sn](CCCC)(CCCC)c1cncc(Cl)n1.Cc1ccc(N)cc1.Cc1cn2cc(F)cc(F)c2n1.Cc1nc2c(F)cc(F)cn2c1-c1cncc(Cl)n1.Cc1nc2c(F)cc(F)cn2c1-c1cncc(Nc2ccc(C(F)(F)F)cc2)n1.Cc1nc2c(F)cc(F)cn2c1Br.Nc1ncc(F)cc1F.[B]=NS
InChIInChI=1S/C19H12F5N5.C12H7ClF2N4.C8H5BrF2N2.C8H6F2N2.C7H9N.C5H4F2N2.C4H2ClN2.3C4H9.C3H5ClO.BHNS.Sn/c1-10-17(29-9-12(20)6-14(21)18(29)26-10)15-7-25-8-16(28-15)27-13-4-2-11(3-5-13)19(22,23)24;1-6-11(9-3-16-4-10(13)18-9)19-5-7(14)2-8(15)12(19)17-6;1-4-7(9)13-3-5(10)2-6(11)8(13)12-4;1-5-3-12-4-6(9)2-7(10)8(12)11-5;1-6-2-4-7(8)5-3-6;6-3-1-4(7)5(8)9-2-3;5-4-3-6-1-2-7-4;3*1-3-4-2;1-3(5)2-4;1-2-3;/h2-9H,1H3,(H,27,28);2-5H,1H3;2-3H,1H3;2-4H,1H3;2-5H,8H2,1H3;1-2H,(H2,8,9);1,3H;3*1,3-4H2,2H3;2H2,1H3;3H;
InChIKeyZNQMGPGSJPFIFT-UHFFFAOYSA-N
MW1892.44 g/mol
LogP21.48
Rot. Bonds15

About CID 157120596

CID 157120596 (PubChem CID 157120596) has the molecular formula C78H78BBrCl3F13N19OSSn and a molecular weight of 1892.44 g/mol.

Molecular Properties

Compound NameCID 157120596
PubChem CID157120596
Molecular FormulaC78H78BBrCl3F13N19OSSn
Molecular Weight1892.44 g/mol
Exact Mass1890.35
IUPAC Name—
SMILESCC(=O)CCl.CCCC[Sn](CCCC)(CCCC)c1cncc(Cl)n1.Cc1ccc(N)cc1.Cc1cn2cc(F)cc(F)c2n1.Cc1nc2c(F)cc(F)cn2c1-c1cncc(Cl)n1.Cc1nc2c(F)cc(F)cn2c1-c1cncc(Nc2ccc(C(F)(F)F)cc2)n1.Cc1nc2c(F)cc(F)cn2c1Br.Nc1ncc(F)cc1F.[B]=NS
InChIInChI=1S/C19H12F5N5.C12H7ClF2N4.C8H5BrF2N2.C8H6F2N2.C7H9N.C5H4F2N2.C4H2ClN2.3C4H9.C3H5ClO.BHNS.Sn/c1-10-17(29-9-12(20)6-14(21)18(29)26-10)15-7-25-8-16(28-15)27-13-4-2-11(3-5-13)19(22,23)24;1-6-11(9-3-16-4-10(13)18-9)19-5-7(14)2-8(15)12(19)17-6;1-4-7(9)13-3-5(10)2-6(11)8(13)12-4;1-5-3-12-4-6(9)2-7(10)8(12)11-5;1-6-2-4-7(8)5-3-6;6-3-1-4(7)5(8)9-2-3;5-4-3-6-1-2-7-4;3*1-3-4-2;1-3(5)2-4;1-2-3;/h2-9H,1H3,(H,27,28);2-5H,1H3;2-3H,1H3;2-4H,1H3;2-5H,8H2,1H3;1-2H,(H2,8,9);1,3H;3*1,3-4H2,2H3;2H2,1H3;3H;
InChIKeyZNQMGPGSJPFIFT-UHFFFAOYSA-N
XLogP21.48
TPSA252.93 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds15
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001892.44
LogP ≤ 521.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157120596?
The IUPAC name of CID 157120596 (CID 157120596) is not available.
What is the SMILES notation for CID 157120596?
The canonical SMILES for CID 157120596 is CC(=O)CCl.CCCC[Sn](CCCC)(CCCC)c1cncc(Cl)n1.Cc1ccc(N)cc1.Cc1cn2cc(F)cc(F)c2n1.Cc1nc2c(F)cc(F)cn2c1-c1cncc(Cl)n1.Cc1nc2c(F)cc(F)cn2c1-c1cncc(Nc2ccc(C(F)(F)F)cc2)n1.Cc1nc2c(F)cc(F)cn2c1Br.Nc1ncc(F)cc1F.[B]=NS.
What is the InChIKey of CID 157120596?
The InChIKey is ZNQMGPGSJPFIFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F5N5.C12H7ClF2N4.C8H5BrF2N2.C8H6F2N2.C7H9N.C5H4F2N2.C4H2ClN2.3C4H9.C3H5ClO.BHNS.Sn/c1-10-17(29-9-12(20)6-14(21)18(29)26-10)15-7-25-8-16(28-15)27-13-4-2-11(3-5-13)19(22,23)24;1-6-11(9-3-16-4-10(13)18-9)19-5-7(14)2-8(15)12(19)17-6;1-4-7(9)13-3-5(10)2-6(11)8(13)12-4;1-5-3-12-4-6(9)2-7(10)8(12)11-5;1-6-2-4-7(8)5-3-6;6-3-1-4(7)5(8)9-2-3;5-4-3-6-1-2-7-4;3*1-3-4-2;1-3(5)2-4;1-2-3;/h2-9H,1H3,(H,27,28);2-5H,1H3;2-3H,1H3;2-4H,1H3;2-5H,8H2,1H3;1-2H,(H2,8,9);1,3H;3*1,3-4H2,2H3;2H2,1H3;3H;.
What are the key properties of CID 157120596?
CID 157120596 has a molecular weight of 1892.44 g/mol, XLogP of 21.48, 15 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157120596 is sourced from PubChem (CID 157120596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).