CID 158865010

C121H139B2Br4FN7O27S — CID 158865010

IUPAC—
SMILESCC#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.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.NO.OB(O)CCc1ccccc1.[2H]CF.[B]=NS
InChIInChI=1S/C20H19BrN2O3.C20H18BrNO4.C20H19BrO5.C16H15BrO2.C16H16O2.C8H11BO2.C8H8O3.C6H10O4.C2H7N.C2H3N.C2H6O.CH3F.BHNS.H3NO/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;3*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;1-5,10-11H,6-7H2;2-4,10-11H,1H3;3-4H2,1-2H3;2-3H2,1H3;1H3;3H,2H2,1H3;1H3;3H;2H,1H2/i;;;;;;;;;;;1D;;
InChIKeyVSHSKLXJYLWPON-NORTUUNFSA-N
MW2516.78 g/mol
LogP24.98
Rot. Bonds34

About CID 158865010

CID 158865010 (PubChem CID 158865010) has the molecular formula C121H139B2Br4FN7O27S and a molecular weight of 2516.78 g/mol.

Molecular Properties

Compound NameCID 158865010
PubChem CID158865010
Molecular FormulaC121H139B2Br4FN7O27S
Molecular Weight2516.78 g/mol
Exact Mass2511.64
IUPAC Name—
SMILESCC#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.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.NO.OB(O)CCc1ccccc1.[2H]CF.[B]=NS
InChIInChI=1S/C20H19BrN2O3.C20H18BrNO4.C20H19BrO5.C16H15BrO2.C16H16O2.C8H11BO2.C8H8O3.C6H10O4.C2H7N.C2H3N.C2H6O.CH3F.BHNS.H3NO/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;3*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;1-5,10-11H,6-7H2;2-4,10-11H,1H3;3-4H2,1-2H3;2-3H2,1H3;1H3;3H,2H2,1H3;1H3;3H;2H,1H2/i;;;;;;;;;;;1D;;
InChIKeyVSHSKLXJYLWPON-NORTUUNFSA-N
XLogP24.98
TPSA527.43 Ų
H-Bond Donors10
H-Bond Acceptors34
Rotatable Bonds34
Heavy Atoms163
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002516.78
LogP ≤ 524.98
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1034

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 158865010?
The IUPAC name of CID 158865010 (CID 158865010) is not available.
What is the SMILES notation for CID 158865010?
The canonical SMILES for CID 158865010 is 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.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.NO.OB(O)CCc1ccccc1.[2H]CF.[B]=NS.
What is the InChIKey of CID 158865010?
The InChIKey is VSHSKLXJYLWPON-NORTUUNFSA-N. The full InChI is InChI=1S/C20H19BrN2O3.C20H18BrNO4.C20H19BrO5.C16H15BrO2.C16H16O2.C8H11BO2.C8H8O3.C6H10O4.C2H7N.C2H3N.C2H6O.CH3F.BHNS.H3NO/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;3*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;1-5,10-11H,6-7H2;2-4,10-11H,1H3;3-4H2,1-2H3;2-3H2,1H3;1H3;3H,2H2,1H3;1H3;3H;2H,1H2/i;;;;;;;;;;;1D;;.
What are the key properties of CID 158865010?
CID 158865010 has a molecular weight of 2516.78 g/mol, XLogP of 24.98, 34 rotatable bonds, 10 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158865010 is sourced from PubChem (CID 158865010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).