CID 160648200

C120H109BBr2Cl4F6N22O10S5U — CID 160648200

IUPAC—
SMILESCCO.CS(=O)(=O)c1nccc(-c2c(-c3ccc(F)cc3)nc3cc(CO)ccn23)n1.CSc1nccc(-c2c(-c3ccc(F)cc3)nc3cc(CO)ccn23)n1.CSc1nccc(C(Br)C(=O)c2ccc(F)cc2)n1.CSc1nccc(C(Br)C(=O)c2ccc(F)cc2)n1.CSc1nccc(CC(=O)c2ccc(F)cc2)n1.C[C@H](N)c1ccccc1.C[C@H](Nc1nccc(-c2c(-c3ccc(F)cc3)nc3cc(CO)ccn23)n1)c1ccccc1.ClC(Cl)(Cl)Cl.Nc1cc(CO)ccn1.[2H][B].[U]
InChIInChI=1S/C26H22FN5O.C19H15FN4O3S.C19H15FN4OS.2C13H10BrFN2OS.C13H11FN2OS.C8H11N.C6H8N2O.C2H6O.CCl4.BH.U/c1-17(19-5-3-2-4-6-19)29-26-28-13-11-22(30-26)25-24(20-7-9-21(27)10-8-20)31-23-15-18(16-33)12-14-32(23)25;1-28(26,27)19-21-8-6-15(22-19)18-17(13-2-4-14(20)5-3-13)23-16-10-12(11-25)7-9-24(16)18;1-26-19-21-8-6-15(22-19)18-17(13-2-4-14(20)5-3-13)23-16-10-12(11-25)7-9-24(16)18;2*1-19-13-16-7-6-10(17-13)11(14)12(18)8-2-4-9(15)5-3-8;1-18-13-15-7-6-11(16-13)8-12(17)9-2-4-10(14)5-3-9;1-7(9)8-5-3-2-4-6-8;7-6-3-5(4-9)1-2-8-6;1-2-3;2-1(3,4)5;;/h2-15,17,33H,16H2,1H3,(H,28,29,30);2-10,25H,11H2,1H3;2-10,25H,11H2,1H3;2*2-7,11H,1H3;2-7H,8H2,1H3;2-7H,9H2,1H3;1-3,9H,4H2,(H2,7,8);3H,2H2,1H3;;1H;/t17-;;;;;;7-;;;;;/m0.....0...../s1/i;;;;;;;;;;1D;
InChIKeyJGUOMNOQRRGJCF-HALYNAEISA-N
MW2845.13 g/mol
LogP25.41
Rot. Bonds28

About CID 160648200

CID 160648200 (PubChem CID 160648200) has the molecular formula C120H109BBr2Cl4F6N22O10S5U and a molecular weight of 2845.13 g/mol.

Molecular Properties

Compound NameCID 160648200
PubChem CID160648200
Molecular FormulaC120H109BBr2Cl4F6N22O10S5U
Molecular Weight2845.13 g/mol
Exact Mass2839.50
IUPAC Name—
SMILESCCO.CS(=O)(=O)c1nccc(-c2c(-c3ccc(F)cc3)nc3cc(CO)ccn23)n1.CSc1nccc(-c2c(-c3ccc(F)cc3)nc3cc(CO)ccn23)n1.CSc1nccc(C(Br)C(=O)c2ccc(F)cc2)n1.CSc1nccc(C(Br)C(=O)c2ccc(F)cc2)n1.CSc1nccc(CC(=O)c2ccc(F)cc2)n1.C[C@H](N)c1ccccc1.C[C@H](Nc1nccc(-c2c(-c3ccc(F)cc3)nc3cc(CO)ccn23)n1)c1ccccc1.ClC(Cl)(Cl)Cl.Nc1cc(CO)ccn1.[2H][B].[U]
InChIInChI=1S/C26H22FN5O.C19H15FN4O3S.C19H15FN4OS.2C13H10BrFN2OS.C13H11FN2OS.C8H11N.C6H8N2O.C2H6O.CCl4.BH.U/c1-17(19-5-3-2-4-6-19)29-26-28-13-11-22(30-26)25-24(20-7-9-21(27)10-8-20)31-23-15-18(16-33)12-14-32(23)25;1-28(26,27)19-21-8-6-15(22-19)18-17(13-2-4-14(20)5-3-13)23-16-10-12(11-25)7-9-24(16)18;1-26-19-21-8-6-15(22-19)18-17(13-2-4-14(20)5-3-13)23-16-10-12(11-25)7-9-24(16)18;2*1-19-13-16-7-6-10(17-13)11(14)12(18)8-2-4-9(15)5-3-8;1-18-13-15-7-6-11(16-13)8-12(17)9-2-4-10(14)5-3-9;1-7(9)8-5-3-2-4-6-8;7-6-3-5(4-9)1-2-8-6;1-2-3;2-1(3,4)5;;/h2-15,17,33H,16H2,1H3,(H,28,29,30);2-10,25H,11H2,1H3;2-10,25H,11H2,1H3;2*2-7,11H,1H3;2-7H,8H2,1H3;2-7H,9H2,1H3;1-3,9H,4H2,(H2,7,8);3H,2H2,1H3;;1H;/t17-;;;;;;7-;;;;;/m0.....0...../s1/i;;;;;;;;;;1D;
InChIKeyJGUOMNOQRRGJCF-HALYNAEISA-N
XLogP25.41
TPSA470.04 Ų
H-Bond Donors8
H-Bond Acceptors36
Rotatable Bonds28
Heavy Atoms171
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002845.13
LogP ≤ 525.41
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 160648200?
The IUPAC name of CID 160648200 (CID 160648200) is not available.
What is the SMILES notation for CID 160648200?
The canonical SMILES for CID 160648200 is CCO.CS(=O)(=O)c1nccc(-c2c(-c3ccc(F)cc3)nc3cc(CO)ccn23)n1.CSc1nccc(-c2c(-c3ccc(F)cc3)nc3cc(CO)ccn23)n1.CSc1nccc(C(Br)C(=O)c2ccc(F)cc2)n1.CSc1nccc(C(Br)C(=O)c2ccc(F)cc2)n1.CSc1nccc(CC(=O)c2ccc(F)cc2)n1.C[C@H](N)c1ccccc1.C[C@H](Nc1nccc(-c2c(-c3ccc(F)cc3)nc3cc(CO)ccn23)n1)c1ccccc1.ClC(Cl)(Cl)Cl.Nc1cc(CO)ccn1.[2H][B].[U].
What is the InChIKey of CID 160648200?
The InChIKey is JGUOMNOQRRGJCF-HALYNAEISA-N. The full InChI is InChI=1S/C26H22FN5O.C19H15FN4O3S.C19H15FN4OS.2C13H10BrFN2OS.C13H11FN2OS.C8H11N.C6H8N2O.C2H6O.CCl4.BH.U/c1-17(19-5-3-2-4-6-19)29-26-28-13-11-22(30-26)25-24(20-7-9-21(27)10-8-20)31-23-15-18(16-33)12-14-32(23)25;1-28(26,27)19-21-8-6-15(22-19)18-17(13-2-4-14(20)5-3-13)23-16-10-12(11-25)7-9-24(16)18;1-26-19-21-8-6-15(22-19)18-17(13-2-4-14(20)5-3-13)23-16-10-12(11-25)7-9-24(16)18;2*1-19-13-16-7-6-10(17-13)11(14)12(18)8-2-4-9(15)5-3-8;1-18-13-15-7-6-11(16-13)8-12(17)9-2-4-10(14)5-3-9;1-7(9)8-5-3-2-4-6-8;7-6-3-5(4-9)1-2-8-6;1-2-3;2-1(3,4)5;;/h2-15,17,33H,16H2,1H3,(H,28,29,30);2-10,25H,11H2,1H3;2-10,25H,11H2,1H3;2*2-7,11H,1H3;2-7H,8H2,1H3;2-7H,9H2,1H3;1-3,9H,4H2,(H2,7,8);3H,2H2,1H3;;1H;/t17-;;;;;;7-;;;;;/m0.....0...../s1/i;;;;;;;;;;1D;.
What are the key properties of CID 160648200?
CID 160648200 has a molecular weight of 2845.13 g/mol, XLogP of 25.41, 28 rotatable bonds, 8 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160648200 is sourced from PubChem (CID 160648200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).