CID 172941001

C89H78ClF24N19O76 — CID 172941001

IUPAC—
SMILESCN(C)C(=O)Cl.COc1cccc(-c2nc(-c3ccc(C(F)(F)F)cn3)no2)c1.COc1cccc(-c2nc(-c3ncccc3C(F)(F)F)no2)c1.COc1cccc(C(=O)O)c1.COc1cccc(C(=O)O/N=C(\N)c2ccc(C(F)(F)F)cn2)c1.FC(F)(F)c1cccnc1.N/C(=N\O)c1ccc(C(F)(F)F)cn1.OOOOOOOO.OOOOOOOOO.OOOOOOOOOO.OOOOOOOOOOO.OOOOOOOOOOOO.OOOOOOOOOOOOO.[C-]#[N+]c1ccc(C(F)(F)F)cn1.[C-]#[N+]c1ncccc1C(F)(F)F.[O-][n+]1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H12F3N3O3.2C15H10F3N3O2.C8H8O3.C7H6F3N3O.2C7H3F3N2.C6H4F3NO.C6H4F3N.C3H6ClNO.H2O13.H2O12.H2O11.H2O10.H2O9.H2O8/c1-23-11-4-2-3-9(7-11)14(22)24-21-13(19)12-6-5-10(8-20-12)15(16,17)18;1-22-10-5-2-4-9(8-10)14-20-13(21-23-14)12-11(15(16,17)18)6-3-7-19-12;1-22-11-4-2-3-9(7-11)14-20-13(21-23-14)12-6-5-10(8-19-12)15(16,17)18;1-11-7-4-2-3-6(5-7)8(9)10;8-7(9,10)4-1-2-5(12-3-4)6(11)13-14;1-11-6-3-2-5(4-12-6)7(8,9)10;1-11-6-5(7(8,9)10)3-2-4-12-6;7-6(8,9)5-2-1-3-10(11)4-5;7-6(8,9)5-2-1-3-10-4-5;1-5(2)3(4)6;1-3-5-7-9-11-13-12-10-8-6-4-2;1-3-5-7-9-11-12-10-8-6-4-2;1-3-5-7-9-11-10-8-6-4-2;1-3-5-7-9-10-8-6-4-2;1-3-5-7-9-8-6-4-2;1-3-5-7-8-6-4-2/h2-8H,1H3,(H2,19,21);2*2-8H,1H3;2-5H,1H3,(H,9,10);1-3,14H,(H2,11,13);2*2-4H;1-4H;1-4H;1-2H3;1-2H;1-2H;1-2H;1-2H;1-2H;1-2H
InChIKeyPYHYVIUBNPSJQA-UHFFFAOYSA-N
MW3121.06 g/mol
LogP19.09
Rot. Bonds58

About CID 172941001

CID 172941001 (PubChem CID 172941001) has the molecular formula C89H78ClF24N19O76 and a molecular weight of 3121.06 g/mol.

Molecular Properties

Compound NameCID 172941001
PubChem CID172941001
Molecular FormulaC89H78ClF24N19O76
Molecular Weight3121.06 g/mol
Exact Mass3119.21
IUPAC Name—
SMILESCN(C)C(=O)Cl.COc1cccc(-c2nc(-c3ccc(C(F)(F)F)cn3)no2)c1.COc1cccc(-c2nc(-c3ncccc3C(F)(F)F)no2)c1.COc1cccc(C(=O)O)c1.COc1cccc(C(=O)O/N=C(\N)c2ccc(C(F)(F)F)cn2)c1.FC(F)(F)c1cccnc1.N/C(=N\O)c1ccc(C(F)(F)F)cn1.OOOOOOOO.OOOOOOOOO.OOOOOOOOOO.OOOOOOOOOOO.OOOOOOOOOOOO.OOOOOOOOOOOOO.[C-]#[N+]c1ccc(C(F)(F)F)cn1.[C-]#[N+]c1ncccc1C(F)(F)F.[O-][n+]1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H12F3N3O3.2C15H10F3N3O2.C8H8O3.C7H6F3N3O.2C7H3F3N2.C6H4F3NO.C6H4F3N.C3H6ClNO.H2O13.H2O12.H2O11.H2O10.H2O9.H2O8/c1-23-11-4-2-3-9(7-11)14(22)24-21-13(19)12-6-5-10(8-20-12)15(16,17)18;1-22-10-5-2-4-9(8-10)14-20-13(21-23-14)12-11(15(16,17)18)6-3-7-19-12;1-22-11-4-2-3-9(7-11)14-20-13(21-23-14)12-6-5-10(8-19-12)15(16,17)18;1-11-7-4-2-3-6(5-7)8(9)10;8-7(9,10)4-1-2-5(12-3-4)6(11)13-14;1-11-6-3-2-5(4-12-6)7(8,9)10;1-11-6-5(7(8,9)10)3-2-4-12-6;7-6(8,9)5-2-1-3-10(11)4-5;7-6(8,9)5-2-1-3-10-4-5;1-5(2)3(4)6;1-3-5-7-9-11-13-12-10-8-6-4-2;1-3-5-7-9-11-12-10-8-6-4-2;1-3-5-7-9-11-10-8-6-4-2;1-3-5-7-9-10-8-6-4-2;1-3-5-7-9-8-6-4-2;1-3-5-7-8-6-4-2/h2-8H,1H3,(H2,19,21);2*2-8H,1H3;2-5H,1H3,(H,9,10);1-3,14H,(H2,11,13);2*2-4H;1-4H;1-4H;1-2H3;1-2H;1-2H;1-2H;1-2H;1-2H;1-2H
InChIKeyPYHYVIUBNPSJQA-UHFFFAOYSA-N
XLogP19.09
TPSA1135.04 Ų
H-Bond Donors16
H-Bond Acceptors88
Rotatable Bonds58
Heavy Atoms209
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003121.06
LogP ≤ 519.09
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1088

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 172941001?
The IUPAC name of CID 172941001 (CID 172941001) is not available.
What is the SMILES notation for CID 172941001?
The canonical SMILES for CID 172941001 is CN(C)C(=O)Cl.COc1cccc(-c2nc(-c3ccc(C(F)(F)F)cn3)no2)c1.COc1cccc(-c2nc(-c3ncccc3C(F)(F)F)no2)c1.COc1cccc(C(=O)O)c1.COc1cccc(C(=O)O/N=C(\N)c2ccc(C(F)(F)F)cn2)c1.FC(F)(F)c1cccnc1.N/C(=N\O)c1ccc(C(F)(F)F)cn1.OOOOOOOO.OOOOOOOOO.OOOOOOOOOO.OOOOOOOOOOO.OOOOOOOOOOOO.OOOOOOOOOOOOO.[C-]#[N+]c1ccc(C(F)(F)F)cn1.[C-]#[N+]c1ncccc1C(F)(F)F.[O-][n+]1cccc(C(F)(F)F)c1.
What is the InChIKey of CID 172941001?
The InChIKey is PYHYVIUBNPSJQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N3O3.2C15H10F3N3O2.C8H8O3.C7H6F3N3O.2C7H3F3N2.C6H4F3NO.C6H4F3N.C3H6ClNO.H2O13.H2O12.H2O11.H2O10.H2O9.H2O8/c1-23-11-4-2-3-9(7-11)14(22)24-21-13(19)12-6-5-10(8-20-12)15(16,17)18;1-22-10-5-2-4-9(8-10)14-20-13(21-23-14)12-11(15(16,17)18)6-3-7-19-12;1-22-11-4-2-3-9(7-11)14-20-13(21-23-14)12-6-5-10(8-19-12)15(16,17)18;1-11-7-4-2-3-6(5-7)8(9)10;8-7(9,10)4-1-2-5(12-3-4)6(11)13-14;1-11-6-3-2-5(4-12-6)7(8,9)10;1-11-6-5(7(8,9)10)3-2-4-12-6;7-6(8,9)5-2-1-3-10(11)4-5;7-6(8,9)5-2-1-3-10-4-5;1-5(2)3(4)6;1-3-5-7-9-11-13-12-10-8-6-4-2;1-3-5-7-9-11-12-10-8-6-4-2;1-3-5-7-9-11-10-8-6-4-2;1-3-5-7-9-10-8-6-4-2;1-3-5-7-9-8-6-4-2;1-3-5-7-8-6-4-2/h2-8H,1H3,(H2,19,21);2*2-8H,1H3;2-5H,1H3,(H,9,10);1-3,14H,(H2,11,13);2*2-4H;1-4H;1-4H;1-2H3;1-2H;1-2H;1-2H;1-2H;1-2H;1-2H.
What are the key properties of CID 172941001?
CID 172941001 has a molecular weight of 3121.06 g/mol, XLogP of 19.09, 58 rotatable bonds, 16 hydrogen bond donors, and 88 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172941001 is sourced from PubChem (CID 172941001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).