CID 172918297

C111H99Br3Cs2F17LiN13NaO8 — CID 172918297

IUPAC—
SMILESC1CCOC1.C=O.C[C@@H](O)Cn1cc(C(O)(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C(F)(F)F)c2ccccc21.C[C@@H]1CO1.Fc1ccc(-n2ncc3cc(Br)ccc32)cc1.Fc1ccc(N/N=C/c2cc(Br)ccc2F)cc1.NNc1ccc(F)cc1.O=C(c1c[nH]c2ccccc12)C(F)(F)F.O=Cc1cc(Br)ccc1F.OC(c1ccc2c(cnn2-c2ccc(F)cc2)c1)(c1c[nH]c2ccccc12)C(F)(F)F.[2H]CF.[CH2-]CCC.[Cs][Cs].[H-].[Li+].[Na+]
InChIInChI=1S/C26H21F4N3O2.C23H15F4N3O.C13H9BrF2N2.C13H8BrFN2.C10H6F3NO.C7H4BrFO.C6H7FN2.C4H8O.C4H9.C3H6O.CH3F.CH2O.2Cs.Li.Na.H/c1-16(34)14-32-15-22(21-4-2-3-5-24(21)32)25(35,26(28,29)30)18-6-11-23-17(12-18)13-31-33(23)20-9-7-19(27)8-10-20;24-16-6-8-17(9-7-16)30-21-10-5-15(11-14(21)12-29-30)22(31,23(25,26)27)19-13-28-20-4-2-1-3-18(19)20;14-10-1-6-13(16)9(7-10)8-17-18-12-4-2-11(15)3-5-12;14-10-1-6-13-9(7-10)8-16-17(13)12-4-2-11(15)3-5-12;11-10(12,13)9(15)7-5-14-8-4-2-1-3-6(7)8;8-6-1-2-7(9)5(3-6)4-10;7-5-1-3-6(9-8)4-2-5;1-2-4-5-3-1;1-3-4-2;1-3-2-4-3;2*1-2;;;;;/h2-13,15-16,34-35H,14H2,1H3;1-13,28,31H;1-8,18H;1-8H;1-5,14H;1-4H;1-4,9H,8H2;1-4H2;1,3-4H2,2H3;3H,2H2,1H3;1H3;1H2;;;;;/q;;;;;;;;-1;;;;;;2*+1;-1/b;;17-8+;;;;;;;;;;;;;;/t16-,25?;;;;;;;;;3-;;;;;;;/m1........1......./s1/i;;;;;;;;;;1D;;;;;;
InChIKeyXOSZIYKEIZTEIR-HICXGHMHSA-N
MW2602.52 g/mol
LogP21.85
Rot. Bonds16

About CID 172918297

CID 172918297 (PubChem CID 172918297) has the molecular formula C111H99Br3Cs2F17LiN13NaO8 and a molecular weight of 2602.52 g/mol.

Molecular Properties

Compound NameCID 172918297
PubChem CID172918297
Molecular FormulaC111H99Br3Cs2F17LiN13NaO8
Molecular Weight2602.52 g/mol
Exact Mass2598.32
IUPAC Name—
SMILESC1CCOC1.C=O.C[C@@H](O)Cn1cc(C(O)(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C(F)(F)F)c2ccccc21.C[C@@H]1CO1.Fc1ccc(-n2ncc3cc(Br)ccc32)cc1.Fc1ccc(N/N=C/c2cc(Br)ccc2F)cc1.NNc1ccc(F)cc1.O=C(c1c[nH]c2ccccc12)C(F)(F)F.O=Cc1cc(Br)ccc1F.OC(c1ccc2c(cnn2-c2ccc(F)cc2)c1)(c1c[nH]c2ccccc12)C(F)(F)F.[2H]CF.[CH2-]CCC.[Cs][Cs].[H-].[Li+].[Na+]
InChIInChI=1S/C26H21F4N3O2.C23H15F4N3O.C13H9BrF2N2.C13H8BrFN2.C10H6F3NO.C7H4BrFO.C6H7FN2.C4H8O.C4H9.C3H6O.CH3F.CH2O.2Cs.Li.Na.H/c1-16(34)14-32-15-22(21-4-2-3-5-24(21)32)25(35,26(28,29)30)18-6-11-23-17(12-18)13-31-33(23)20-9-7-19(27)8-10-20;24-16-6-8-17(9-7-16)30-21-10-5-15(11-14(21)12-29-30)22(31,23(25,26)27)19-13-28-20-4-2-1-3-18(19)20;14-10-1-6-13(16)9(7-10)8-17-18-12-4-2-11(15)3-5-12;14-10-1-6-13-9(7-10)8-16-17(13)12-4-2-11(15)3-5-12;11-10(12,13)9(15)7-5-14-8-4-2-1-3-6(7)8;8-6-1-2-7(9)5(3-6)4-10;7-5-1-3-6(9-8)4-2-5;1-2-4-5-3-1;1-3-4-2;1-3-2-4-3;2*1-2;;;;;/h2-13,15-16,34-35H,14H2,1H3;1-13,28,31H;1-8,18H;1-8H;1-5,14H;1-4H;1-4,9H,8H2;1-4H2;1,3-4H2,2H3;3H,2H2,1H3;1H3;1H2;;;;;/q;;;;;;;;-1;;;;;;2*+1;-1/b;;17-8+;;;;;;;;;;;;;;/t16-,25?;;;;;;;;;3-;;;;;;;/m1........1......./s1/i;;;;;;;;;;1D;;;;;;
InChIKeyXOSZIYKEIZTEIR-HICXGHMHSA-N
XLogP21.85
TPSA286.07 Ų
H-Bond Donors8
H-Bond Acceptors19
Rotatable Bonds16
Heavy Atoms156
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002602.52
LogP ≤ 521.85
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 172918297?
The IUPAC name of CID 172918297 (CID 172918297) is not available.
What is the SMILES notation for CID 172918297?
The canonical SMILES for CID 172918297 is C1CCOC1.C=O.C[C@@H](O)Cn1cc(C(O)(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C(F)(F)F)c2ccccc21.C[C@@H]1CO1.Fc1ccc(-n2ncc3cc(Br)ccc32)cc1.Fc1ccc(N/N=C/c2cc(Br)ccc2F)cc1.NNc1ccc(F)cc1.O=C(c1c[nH]c2ccccc12)C(F)(F)F.O=Cc1cc(Br)ccc1F.OC(c1ccc2c(cnn2-c2ccc(F)cc2)c1)(c1c[nH]c2ccccc12)C(F)(F)F.[2H]CF.[CH2-]CCC.[Cs][Cs].[H-].[Li+].[Na+].
What is the InChIKey of CID 172918297?
The InChIKey is XOSZIYKEIZTEIR-HICXGHMHSA-N. The full InChI is InChI=1S/C26H21F4N3O2.C23H15F4N3O.C13H9BrF2N2.C13H8BrFN2.C10H6F3NO.C7H4BrFO.C6H7FN2.C4H8O.C4H9.C3H6O.CH3F.CH2O.2Cs.Li.Na.H/c1-16(34)14-32-15-22(21-4-2-3-5-24(21)32)25(35,26(28,29)30)18-6-11-23-17(12-18)13-31-33(23)20-9-7-19(27)8-10-20;24-16-6-8-17(9-7-16)30-21-10-5-15(11-14(21)12-29-30)22(31,23(25,26)27)19-13-28-20-4-2-1-3-18(19)20;14-10-1-6-13(16)9(7-10)8-17-18-12-4-2-11(15)3-5-12;14-10-1-6-13-9(7-10)8-16-17(13)12-4-2-11(15)3-5-12;11-10(12,13)9(15)7-5-14-8-4-2-1-3-6(7)8;8-6-1-2-7(9)5(3-6)4-10;7-5-1-3-6(9-8)4-2-5;1-2-4-5-3-1;1-3-4-2;1-3-2-4-3;2*1-2;;;;;/h2-13,15-16,34-35H,14H2,1H3;1-13,28,31H;1-8,18H;1-8H;1-5,14H;1-4H;1-4,9H,8H2;1-4H2;1,3-4H2,2H3;3H,2H2,1H3;1H3;1H2;;;;;/q;;;;;;;;-1;;;;;;2*+1;-1/b;;17-8+;;;;;;;;;;;;;;/t16-,25?;;;;;;;;;3-;;;;;;;/m1........1......./s1/i;;;;;;;;;;1D;;;;;;.
What are the key properties of CID 172918297?
CID 172918297 has a molecular weight of 2602.52 g/mol, XLogP of 21.85, 16 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172918297 is sourced from PubChem (CID 172918297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).