CID 172963992

C112H97B2Cl7F9MnN11NaO27S2 — CID 172963992

IUPAC—
SMILESC=C(c1cc(Cl)cc(Cl)c1)C(F)(F)F.CC(=O)c1ccc(OS(=O)(=O)C(F)(F)F)c2cccn12.CC1(C)OB(O)c2cc(CN)ccc21.CC1(c2cc(Cl)cc(Cl)c2)CC(c2ccc(C(=O)O)c3cccn23)=NO1.COC(=O)c1ccc(/C=N/O)n2cccc12.COC(=O)c1ccc(C2=NOC(C)(c3cc(Cl)cc(Cl)c3)C2)n2cccc12.COC(=O)c1ccc(C=O)n2cccc12.COC(=O)c1ccc(CO)n2cccc12.Cl.O=S(=O)(Oc1ccc(CO)n2cccc12)C(F)(F)F.O=[Mn]=O.[B].[H-].[Na+]
InChIInChI=1S/C20H16Cl2N2O3.C19H14Cl2N2O3.C11H8F3NO4S.C11H10N2O3.C11H11NO3.C11H9NO3.C10H14BNO2.C10H8F3NO4S.C9H5Cl2F3.B.ClH.Mn.Na.2O.H/c1-20(12-8-13(21)10-14(22)9-12)11-16(23-27-20)18-6-5-15(19(25)26-2)17-4-3-7-24(17)18;1-19(11-7-12(20)9-13(21)8-11)10-15(22-26-19)17-5-4-14(18(24)25)16-3-2-6-23(16)17;1-7(16)8-4-5-10(9-3-2-6-15(8)9)19-20(17,18)11(12,13)14;1-16-11(14)9-5-4-8(7-12-15)13-6-2-3-10(9)13;2*1-15-11(14)9-5-4-8(7-13)12-6-2-3-10(9)12;1-10(2)8-4-3-7(6-12)5-9(8)11(13)14-10;11-10(12,13)19(16,17)18-9-4-3-7(6-15)14-5-1-2-8(9)14;1-5(9(12,13)14)6-2-7(10)4-8(11)3-6;;;;;;;/h3-10H,11H2,1-2H3;2-9H,10H2,1H3,(H,24,25);2-6H,1H3;2-7,15H,1H3;2-6,13H,7H2,1H3;2-7H,1H3;3-5,13H,6,12H2,1-2H3;1-5,15H,6H2;2-4H,1H2;;1H;;;;;/q;;;;;;;;;;;;+1;;;-1/b;;;12-7+;;;;;;;;;;;;
InChIKeyZCVPTAXFQUKYKE-WNFUMVBXSA-N
MW2611.90 g/mol
LogP19.96
Rot. Bonds20

About CID 172963992

CID 172963992 (PubChem CID 172963992) has the molecular formula C112H97B2Cl7F9MnN11NaO27S2 and a molecular weight of 2611.90 g/mol.

Molecular Properties

Compound NameCID 172963992
PubChem CID172963992
Molecular FormulaC112H97B2Cl7F9MnN11NaO27S2
Molecular Weight2611.90 g/mol
Exact Mass2607.31
IUPAC Name—
SMILESC=C(c1cc(Cl)cc(Cl)c1)C(F)(F)F.CC(=O)c1ccc(OS(=O)(=O)C(F)(F)F)c2cccn12.CC1(C)OB(O)c2cc(CN)ccc21.CC1(c2cc(Cl)cc(Cl)c2)CC(c2ccc(C(=O)O)c3cccn23)=NO1.COC(=O)c1ccc(/C=N/O)n2cccc12.COC(=O)c1ccc(C2=NOC(C)(c3cc(Cl)cc(Cl)c3)C2)n2cccc12.COC(=O)c1ccc(C=O)n2cccc12.COC(=O)c1ccc(CO)n2cccc12.Cl.O=S(=O)(Oc1ccc(CO)n2cccc12)C(F)(F)F.O=[Mn]=O.[B].[H-].[Na+]
InChIInChI=1S/C20H16Cl2N2O3.C19H14Cl2N2O3.C11H8F3NO4S.C11H10N2O3.C11H11NO3.C11H9NO3.C10H14BNO2.C10H8F3NO4S.C9H5Cl2F3.B.ClH.Mn.Na.2O.H/c1-20(12-8-13(21)10-14(22)9-12)11-16(23-27-20)18-6-5-15(19(25)26-2)17-4-3-7-24(17)18;1-19(11-7-12(20)9-13(21)8-11)10-15(22-26-19)17-5-4-14(18(24)25)16-3-2-6-23(16)17;1-7(16)8-4-5-10(9-3-2-6-15(8)9)19-20(17,18)11(12,13)14;1-16-11(14)9-5-4-8(7-12-15)13-6-2-3-10(9)13;2*1-15-11(14)9-5-4-8(7-13)12-6-2-3-10(9)12;1-10(2)8-4-3-7(6-12)5-9(8)11(13)14-10;11-10(12,13)19(16,17)18-9-4-3-7(6-15)14-5-1-2-8(9)14;1-5(9(12,13)14)6-2-7(10)4-8(11)3-6;;;;;;;/h3-10H,11H2,1-2H3;2-9H,10H2,1H3,(H,24,25);2-6H,1H3;2-7,15H,1H3;2-6,13H,7H2,1H3;2-7H,1H3;3-5,13H,6,12H2,1-2H3;1-5,15H,6H2;2-4H,1H2;;1H;;;;;/q;;;;;;;;;;;;+1;;;-1/b;;;12-7+;;;;;;;;;;;;
InChIKeyZCVPTAXFQUKYKE-WNFUMVBXSA-N
XLogP19.96
TPSA500.10 Ų
H-Bond Donors6
H-Bond Acceptors37
Rotatable Bonds20
Heavy Atoms172
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002611.90
LogP ≤ 519.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 172963992?
The IUPAC name of CID 172963992 (CID 172963992) is not available.
What is the SMILES notation for CID 172963992?
The canonical SMILES for CID 172963992 is C=C(c1cc(Cl)cc(Cl)c1)C(F)(F)F.CC(=O)c1ccc(OS(=O)(=O)C(F)(F)F)c2cccn12.CC1(C)OB(O)c2cc(CN)ccc21.CC1(c2cc(Cl)cc(Cl)c2)CC(c2ccc(C(=O)O)c3cccn23)=NO1.COC(=O)c1ccc(/C=N/O)n2cccc12.COC(=O)c1ccc(C2=NOC(C)(c3cc(Cl)cc(Cl)c3)C2)n2cccc12.COC(=O)c1ccc(C=O)n2cccc12.COC(=O)c1ccc(CO)n2cccc12.Cl.O=S(=O)(Oc1ccc(CO)n2cccc12)C(F)(F)F.O=[Mn]=O.[B].[H-].[Na+].
What is the InChIKey of CID 172963992?
The InChIKey is ZCVPTAXFQUKYKE-WNFUMVBXSA-N. The full InChI is InChI=1S/C20H16Cl2N2O3.C19H14Cl2N2O3.C11H8F3NO4S.C11H10N2O3.C11H11NO3.C11H9NO3.C10H14BNO2.C10H8F3NO4S.C9H5Cl2F3.B.ClH.Mn.Na.2O.H/c1-20(12-8-13(21)10-14(22)9-12)11-16(23-27-20)18-6-5-15(19(25)26-2)17-4-3-7-24(17)18;1-19(11-7-12(20)9-13(21)8-11)10-15(22-26-19)17-5-4-14(18(24)25)16-3-2-6-23(16)17;1-7(16)8-4-5-10(9-3-2-6-15(8)9)19-20(17,18)11(12,13)14;1-16-11(14)9-5-4-8(7-12-15)13-6-2-3-10(9)13;2*1-15-11(14)9-5-4-8(7-13)12-6-2-3-10(9)12;1-10(2)8-4-3-7(6-12)5-9(8)11(13)14-10;11-10(12,13)19(16,17)18-9-4-3-7(6-15)14-5-1-2-8(9)14;1-5(9(12,13)14)6-2-7(10)4-8(11)3-6;;;;;;;/h3-10H,11H2,1-2H3;2-9H,10H2,1H3,(H,24,25);2-6H,1H3;2-7,15H,1H3;2-6,13H,7H2,1H3;2-7H,1H3;3-5,13H,6,12H2,1-2H3;1-5,15H,6H2;2-4H,1H2;;1H;;;;;/q;;;;;;;;;;;;+1;;;-1/b;;;12-7+;;;;;;;;;;;;.
What are the key properties of CID 172963992?
CID 172963992 has a molecular weight of 2611.90 g/mol, XLogP of 19.96, 20 rotatable bonds, 6 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172963992 is sourced from PubChem (CID 172963992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).