CID 159939082

C157H182B2Br4FN9NaO34S — CID 159939082

IUPAC—
SMILESC1COCCO1.CC#N.CC(=O)c1cc(Br)c(C)cc1OCc1ccccc1.CC(=O)c1ccc(C)cc1OCc1ccccc1.CC(=O)c1ccc(O)cc1O.CCN.CCNC(=O)c1cc(-c2cc(/C=C/c3ccccc3)c(C)cc2OCc2ccccc2)on1.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/C28H26N2O3.C20H19BrN2O3.C20H18BrNO4.C20H19BrO5.C16H15BrO2.C16H16O2.C8H9BO2.C8H8O3.C6H10O4.C4H8O2.C2H7N.C2H3N.2C2H6O.C2H5O.CH3F.BHNS.H3NO.Na/c1-3-29-28(31)25-18-27(33-30-25)24-17-23(15-14-21-10-6-4-7-11-21)20(2)16-26(24)32-19-22-12-8-5-9-13-22;1-3-22-20(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;1-2-6-4-3-5-1;5*1-2-3;1-2;1-2-3;1-2;/h4-18H,3,19H2,1-2H3,(H,29,31);4-11H,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;1-4H2;2-3H2,1H3;1H3;2*3H,2H2,1H3;2H2,1H3;1H3;3H;2H,1H2;/q;;;;;;;;;;;;;;-1;;;;+1/b15-14+;;;;;;7-6+;;;;;;;;;;;;/i;;;;;;;;;;;;;;;1D;;;
InChIKeyLOYJQCXEHBEBTK-CNPKCZMNSA-N
MW3155.51 g/mol
LogP27.54
Rot. Bonds41

About CID 159939082

CID 159939082 (PubChem CID 159939082) has the molecular formula C157H182B2Br4FN9NaO34S and a molecular weight of 3155.51 g/mol.

Molecular Properties

Compound NameCID 159939082
PubChem CID159939082
Molecular FormulaC157H182B2Br4FN9NaO34S
Molecular Weight3155.51 g/mol
Exact Mass3149.94
IUPAC Name—
SMILESC1COCCO1.CC#N.CC(=O)c1cc(Br)c(C)cc1OCc1ccccc1.CC(=O)c1ccc(C)cc1OCc1ccccc1.CC(=O)c1ccc(O)cc1O.CCN.CCNC(=O)c1cc(-c2cc(/C=C/c3ccccc3)c(C)cc2OCc2ccccc2)on1.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/C28H26N2O3.C20H19BrN2O3.C20H18BrNO4.C20H19BrO5.C16H15BrO2.C16H16O2.C8H9BO2.C8H8O3.C6H10O4.C4H8O2.C2H7N.C2H3N.2C2H6O.C2H5O.CH3F.BHNS.H3NO.Na/c1-3-29-28(31)25-18-27(33-30-25)24-17-23(15-14-21-10-6-4-7-11-21)20(2)16-26(24)32-19-22-12-8-5-9-13-22;1-3-22-20(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;1-2-6-4-3-5-1;5*1-2-3;1-2;1-2-3;1-2;/h4-18H,3,19H2,1-2H3,(H,29,31);4-11H,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;1-4H2;2-3H2,1H3;1H3;2*3H,2H2,1H3;2H2,1H3;1H3;3H;2H,1H2;/q;;;;;;;;;;;;;;-1;;;;+1/b15-14+;;;;;;7-6+;;;;;;;;;;;;/i;;;;;;;;;;;;;;;1D;;;
InChIKeyLOYJQCXEHBEBTK-CNPKCZMNSA-N
XLogP27.54
TPSA653.54 Ų
H-Bond Donors12
H-Bond Acceptors42
Rotatable Bonds41
Heavy Atoms209
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003155.51
LogP ≤ 527.54
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1042

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 159939082?
The IUPAC name of CID 159939082 (CID 159939082) is not available.
What is the SMILES notation for CID 159939082?
The canonical SMILES for CID 159939082 is C1COCCO1.CC#N.CC(=O)c1cc(Br)c(C)cc1OCc1ccccc1.CC(=O)c1ccc(C)cc1OCc1ccccc1.CC(=O)c1ccc(O)cc1O.CCN.CCNC(=O)c1cc(-c2cc(/C=C/c3ccccc3)c(C)cc2OCc2ccccc2)on1.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 159939082?
The InChIKey is LOYJQCXEHBEBTK-CNPKCZMNSA-N. The full InChI is InChI=1S/C28H26N2O3.C20H19BrN2O3.C20H18BrNO4.C20H19BrO5.C16H15BrO2.C16H16O2.C8H9BO2.C8H8O3.C6H10O4.C4H8O2.C2H7N.C2H3N.2C2H6O.C2H5O.CH3F.BHNS.H3NO.Na/c1-3-29-28(31)25-18-27(33-30-25)24-17-23(15-14-21-10-6-4-7-11-21)20(2)16-26(24)32-19-22-12-8-5-9-13-22;1-3-22-20(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;1-2-6-4-3-5-1;5*1-2-3;1-2;1-2-3;1-2;/h4-18H,3,19H2,1-2H3,(H,29,31);4-11H,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;1-4H2;2-3H2,1H3;1H3;2*3H,2H2,1H3;2H2,1H3;1H3;3H;2H,1H2;/q;;;;;;;;;;;;;;-1;;;;+1/b15-14+;;;;;;7-6+;;;;;;;;;;;;/i;;;;;;;;;;;;;;;1D;;;.
What are the key properties of CID 159939082?
CID 159939082 has a molecular weight of 3155.51 g/mol, XLogP of 27.54, 41 rotatable bonds, 12 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159939082 is sourced from PubChem (CID 159939082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).