CID 161268798

C126H152B2Br4FN7NaO29S — CID 161268798

IUPAC—
SMILESC.CC#N.CC(=O)c1cc(Br)c(C)cc1OCc1ccccc1.CC(=O)c1ccc(C)cc1OCc1ccccc1.CC(=O)c1ccc(O)cc1O.CCN.CCNC(=O)c1cc(-c2cc(Br)c(C)cc2OCc2ccccc2)on1.CCO.CCO.CCOC(=O)C(=O)CC(=O)c1cc(Br)c(C)cc1OCc1ccccc1.CCOC(=O)C(=O)OCC.CCOC(=O)c1cc(-c2cc(Br)c(C)cc2OCc2ccccc2)on1.CC[O-].NO.OB(O)/C=C/c1ccccc1.[2H]CF.[B]=NS.[Na+]
InChIInChI=1S/C20H19BrN2O3.C20H18BrNO4.C20H19BrO5.C16H15BrO2.C16H16O2.C8H9BO2.C8H8O3.C6H10O4.C2H7N.C2H3N.2C2H6O.C2H5O.CH3F.CH4.BHNS.H3NO.Na/c1-3-22-20(24)17-11-19(26-23-17)15-10-16(21)13(2)9-18(15)25-12-14-7-5-4-6-8-14;1-3-24-20(23)17-11-19(26-22-17)15-10-16(21)13(2)9-18(15)25-12-14-7-5-4-6-8-14;1-3-25-20(24)18(23)11-17(22)15-10-16(21)13(2)9-19(15)26-12-14-7-5-4-6-8-14;1-11-8-16(14(12(2)18)9-15(11)17)19-10-13-6-4-3-5-7-13;1-12-8-9-15(13(2)17)16(10-12)18-11-14-6-4-3-5-7-14;10-9(11)7-6-8-4-2-1-3-5-8;1-5(9)7-3-2-6(10)4-8(7)11;1-3-9-5(7)6(8)10-4-2;5*1-2-3;1-2;;1-2-3;1-2;/h4-11H,3,12H2,1-2H3,(H,22,24);4-11H,3,12H2,1-2H3;4-10H,3,11-12H2,1-2H3;3-9H,10H2,1-2H3;3-10H,11H2,1-2H3;1-7,10-11H;2-4,10-11H,1H3;3-4H2,1-2H3;2-3H2,1H3;1H3;2*3H,2H2,1H3;2H2,1H3;1H3;1H4;3H;2H,1H2;/q;;;;;;;;;;;;-1;;;;;+1/b;;;;;7-6+;;;;;;;;;;;;/i;;;;;;;;;;;;;1D;;;;
InChIKeyHEPPIFRIQOUSJG-HJVMCCMWSA-N
MW2644.92 g/mol
LogP21.99
Rot. Bonds33

About CID 161268798

CID 161268798 (PubChem CID 161268798) has the molecular formula C126H152B2Br4FN7NaO29S and a molecular weight of 2644.92 g/mol.

Molecular Properties

Compound NameCID 161268798
PubChem CID161268798
Molecular FormulaC126H152B2Br4FN7NaO29S
Molecular Weight2644.92 g/mol
Exact Mass2639.72
IUPAC Name—
SMILESC.CC#N.CC(=O)c1cc(Br)c(C)cc1OCc1ccccc1.CC(=O)c1ccc(C)cc1OCc1ccccc1.CC(=O)c1ccc(O)cc1O.CCN.CCNC(=O)c1cc(-c2cc(Br)c(C)cc2OCc2ccccc2)on1.CCO.CCO.CCOC(=O)C(=O)CC(=O)c1cc(Br)c(C)cc1OCc1ccccc1.CCOC(=O)C(=O)OCC.CCOC(=O)c1cc(-c2cc(Br)c(C)cc2OCc2ccccc2)on1.CC[O-].NO.OB(O)/C=C/c1ccccc1.[2H]CF.[B]=NS.[Na+]
InChIInChI=1S/C20H19BrN2O3.C20H18BrNO4.C20H19BrO5.C16H15BrO2.C16H16O2.C8H9BO2.C8H8O3.C6H10O4.C2H7N.C2H3N.2C2H6O.C2H5O.CH3F.CH4.BHNS.H3NO.Na/c1-3-22-20(24)17-11-19(26-23-17)15-10-16(21)13(2)9-18(15)25-12-14-7-5-4-6-8-14;1-3-24-20(23)17-11-19(26-22-17)15-10-16(21)13(2)9-18(15)25-12-14-7-5-4-6-8-14;1-3-25-20(24)18(23)11-17(22)15-10-16(21)13(2)9-19(15)26-12-14-7-5-4-6-8-14;1-11-8-16(14(12(2)18)9-15(11)17)19-10-13-6-4-3-5-7-13;1-12-8-9-15(13(2)17)16(10-12)18-11-14-6-4-3-5-7-14;10-9(11)7-6-8-4-2-1-3-5-8;1-5(9)7-3-2-6(10)4-8(7)11;1-3-9-5(7)6(8)10-4-2;5*1-2-3;1-2;;1-2-3;1-2;/h4-11H,3,12H2,1-2H3,(H,22,24);4-11H,3,12H2,1-2H3;4-10H,3,11-12H2,1-2H3;3-9H,10H2,1-2H3;3-10H,11H2,1-2H3;1-7,10-11H;2-4,10-11H,1H3;3-4H2,1-2H3;2-3H2,1H3;1H3;2*3H,2H2,1H3;2H2,1H3;1H3;1H4;3H;2H,1H2;/q;;;;;;;;;;;;-1;;;;;+1/b;;;;;7-6+;;;;;;;;;;;;/i;;;;;;;;;;;;;1D;;;;
InChIKeyHEPPIFRIQOUSJG-HJVMCCMWSA-N
XLogP21.99
TPSA570.72 Ų
H-Bond Donors11
H-Bond Acceptors36
Rotatable Bonds33
Heavy Atoms171
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002644.92
LogP ≤ 521.99
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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 161268798?
The IUPAC name of CID 161268798 (CID 161268798) is not available.
What is the SMILES notation for CID 161268798?
The canonical SMILES for CID 161268798 is C.CC#N.CC(=O)c1cc(Br)c(C)cc1OCc1ccccc1.CC(=O)c1ccc(C)cc1OCc1ccccc1.CC(=O)c1ccc(O)cc1O.CCN.CCNC(=O)c1cc(-c2cc(Br)c(C)cc2OCc2ccccc2)on1.CCO.CCO.CCOC(=O)C(=O)CC(=O)c1cc(Br)c(C)cc1OCc1ccccc1.CCOC(=O)C(=O)OCC.CCOC(=O)c1cc(-c2cc(Br)c(C)cc2OCc2ccccc2)on1.CC[O-].NO.OB(O)/C=C/c1ccccc1.[2H]CF.[B]=NS.[Na+].
What is the InChIKey of CID 161268798?
The InChIKey is HEPPIFRIQOUSJG-HJVMCCMWSA-N. The full InChI is InChI=1S/C20H19BrN2O3.C20H18BrNO4.C20H19BrO5.C16H15BrO2.C16H16O2.C8H9BO2.C8H8O3.C6H10O4.C2H7N.C2H3N.2C2H6O.C2H5O.CH3F.CH4.BHNS.H3NO.Na/c1-3-22-20(24)17-11-19(26-23-17)15-10-16(21)13(2)9-18(15)25-12-14-7-5-4-6-8-14;1-3-24-20(23)17-11-19(26-22-17)15-10-16(21)13(2)9-18(15)25-12-14-7-5-4-6-8-14;1-3-25-20(24)18(23)11-17(22)15-10-16(21)13(2)9-19(15)26-12-14-7-5-4-6-8-14;1-11-8-16(14(12(2)18)9-15(11)17)19-10-13-6-4-3-5-7-13;1-12-8-9-15(13(2)17)16(10-12)18-11-14-6-4-3-5-7-14;10-9(11)7-6-8-4-2-1-3-5-8;1-5(9)7-3-2-6(10)4-8(7)11;1-3-9-5(7)6(8)10-4-2;5*1-2-3;1-2;;1-2-3;1-2;/h4-11H,3,12H2,1-2H3,(H,22,24);4-11H,3,12H2,1-2H3;4-10H,3,11-12H2,1-2H3;3-9H,10H2,1-2H3;3-10H,11H2,1-2H3;1-7,10-11H;2-4,10-11H,1H3;3-4H2,1-2H3;2-3H2,1H3;1H3;2*3H,2H2,1H3;2H2,1H3;1H3;1H4;3H;2H,1H2;/q;;;;;;;;;;;;-1;;;;;+1/b;;;;;7-6+;;;;;;;;;;;;/i;;;;;;;;;;;;;1D;;;;.
What are the key properties of CID 161268798?
CID 161268798 has a molecular weight of 2644.92 g/mol, XLogP of 21.99, 33 rotatable bonds, 11 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161268798 is sourced from PubChem (CID 161268798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).