CID 158070476

C68H73Ag2BBr2Cl3F6N11NaO29P2S — CID 158070476

IUPAC—

SMILESCC(=O)c1ccc([N+](=O)[O-])c(F)c1.CC(O)c1ccc([N+](=O)[O-])c(F)c1.CC(OP(=O)(N1CC1)N1CC1)c1ccc([N+](=O)[O-])c(F)c1.CC(OP(=O)(NCCBr)NCCBr)c1ccc([N+](=O)[O-])c(F)c1.CN(C)C(=O)c1cccc(O)c1.COC(=O)CC(=O)OC.O=C(Cl)c1ccc([N+](=O)[O-])c(F)c1.O=C(O)c1ccc([N+](=O)[O-])c(F)c1.O=S(Cl)Cl.O=[Ag].[Ag].[B].[H-].[Na+]

InChIInChI=1S/C12H17Br2FN3O4P.C12H15FN3O4P.C9H11NO2.C8H8FNO3.C8H6FNO3.C7H3ClFNO3.C7H4FNO4.C5H8O4.2Ag.B.Cl2OS.Na.O.H/c1-9(10-2-3-12(18(19)20)11(15)8-10)22-23(21,16-6-4-13)17-7-5-14;1-9(10-2-3-12(16(17)18)11(13)8-10)20-21(19,14-4-5-14)15-6-7-15;1-10(2)9(12)7-4-3-5-8(11)6-7;2*1-5(11)6-2-3-8(10(12)13)7(9)4-6;8-7(11)4-1-2-6(10(12)13)5(9)3-4;8-5-3-4(7(10)11)1-2-6(5)9(12)13;1-8-4(6)3-5(7)9-2;;;;1-4(2)3;;;/h2-3,8-9H,4-7H2,1H3,(H2,16,17,21);2-3,8-9H,4-7H2,1H3;3-6,11H,1-2H3;2-5,11H,1H3;2-4H,1H3;1-3H;1-3H,(H,10,11);3H2,1-2H3;;;;;;;/q;;;;;;;;;;;;+1;;-1

InChIKeyFEJIKDNYIOHPLY-UHFFFAOYSA-N

MW2232.09 g/mol

LogP12.18

Rot. Bonds27

About CID 158070476

CID 158070476 (PubChem CID 158070476) has the molecular formula C68H73Ag2BBr2Cl3F6N11NaO29P2S and a molecular weight of 2232.09 g/mol.

Molecular Properties

Compound Name	CID 158070476
PubChem CID	158070476
Molecular Formula	C68H73Ag2BBr2Cl3F6N11NaO29P2S
Molecular Weight	2232.09 g/mol
Exact Mass	2225.92
IUPAC Name	—
SMILES	CC(=O)c1ccc([N+](=O)[O-])c(F)c1.CC(O)c1ccc([N+](=O)[O-])c(F)c1.CC(OP(=O)(N1CC1)N1CC1)c1ccc([N+](=O)[O-])c(F)c1.CC(OP(=O)(NCCBr)NCCBr)c1ccc([N+](=O)[O-])c(F)c1.CN(C)C(=O)c1cccc(O)c1.COC(=O)CC(=O)OC.O=C(Cl)c1ccc([N+](=O)[O-])c(F)c1.O=C(O)c1ccc([N+](=O)[O-])c(F)c1.O=S(Cl)Cl.O=[Ag].[Ag].[B].[H-].[Na+]
InChI	InChI=1S/C12H17Br2FN3O4P.C12H15FN3O4P.C9H11NO2.C8H8FNO3.C8H6FNO3.C7H3ClFNO3.C7H4FNO4.C5H8O4.2Ag.B.Cl2OS.Na.O.H/c1-9(10-2-3-12(18(19)20)11(15)8-10)22-23(21,16-6-4-13)17-7-5-14;1-9(10-2-3-12(16(17)18)11(13)8-10)20-21(19,14-4-5-14)15-6-7-15;1-10(2)9(12)7-4-3-5-8(11)6-7;2*1-5(11)6-2-3-8(10(12)13)7(9)4-6;8-7(11)4-1-2-6(10(12)13)5(9)3-4;8-5-3-4(7(10)11)1-2-6(5)9(12)13;1-8-4(6)3-5(7)9-2;;;;1-4(2)3;;;/h2-3,8-9H,4-7H2,1H3,(H2,16,17,21);2-3,8-9H,4-7H2,1H3;3-6,11H,1-2H3;2-5,11H,1H3;2-4H,1H3;1-3H;1-3H,(H,10,11);3H2,1-2H3;;;;;;;/q;;;;;;;;;;;;+1;;-1
InChIKey	FEJIKDNYIOHPLY-UHFFFAOYSA-N
XLogP	12.18
TPSA	560.47 Å²
H-Bond Donors	5
H-Bond Acceptors	28
Rotatable Bonds	27
Heavy Atoms	126
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2232.09
LogP ≤ 5	12.18
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 158070476?

The IUPAC name of CID 158070476 (CID 158070476) is not available.

What is the SMILES notation for CID 158070476?

The canonical SMILES for CID 158070476 is CC(=O)c1ccc([N+](=O)[O-])c(F)c1.CC(O)c1ccc([N+](=O)[O-])c(F)c1.CC(OP(=O)(N1CC1)N1CC1)c1ccc([N+](=O)[O-])c(F)c1.CC(OP(=O)(NCCBr)NCCBr)c1ccc([N+](=O)[O-])c(F)c1.CN(C)C(=O)c1cccc(O)c1.COC(=O)CC(=O)OC.O=C(Cl)c1ccc([N+](=O)[O-])c(F)c1.O=C(O)c1ccc([N+](=O)[O-])c(F)c1.O=S(Cl)Cl.O=[Ag].[Ag].[B].[H-].[Na+].

What is the InChIKey of CID 158070476?

The InChIKey is FEJIKDNYIOHPLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Br2FN3O4P.C12H15FN3O4P.C9H11NO2.C8H8FNO3.C8H6FNO3.C7H3ClFNO3.C7H4FNO4.C5H8O4.2Ag.B.Cl2OS.Na.O.H/c1-9(10-2-3-12(18(19)20)11(15)8-10)22-23(21,16-6-4-13)17-7-5-14;1-9(10-2-3-12(16(17)18)11(13)8-10)20-21(19,14-4-5-14)15-6-7-15;1-10(2)9(12)7-4-3-5-8(11)6-7;2*1-5(11)6-2-3-8(10(12)13)7(9)4-6;8-7(11)4-1-2-6(10(12)13)5(9)3-4;8-5-3-4(7(10)11)1-2-6(5)9(12)13;1-8-4(6)3-5(7)9-2;;;;1-4(2)3;;;/h2-3,8-9H,4-7H2,1H3,(H2,16,17,21);2-3,8-9H,4-7H2,1H3;3-6,11H,1-2H3;2-5,11H,1H3;2-4H,1H3;1-3H;1-3H,(H,10,11);3H2,1-2H3;;;;;;;/q;;;;;;;;;;;;+1;;-1.

What are the key properties of CID 158070476?

CID 158070476 has a molecular weight of 2232.09 g/mol, XLogP of 12.18, 27 rotatable bonds, 5 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158070476 is sourced from PubChem (CID 158070476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).