CID 158624048

C86H79BBr5Cl2F17LiN14O20 — CID 158624048

IUPAC—
SMILESCC(=O)O.COC(=O)c1cc(Br)c(NC2CC2)c(NC(=O)C(F)F)c1.COC(=O)c1cc(Br)c2c(c1)nc(C(F)F)n2C1CC1.COC(=O)c1cc(N)c(NC2CC2)c(Br)c1.Nc1ccc(OC(F)(F)Cl)cc1.O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(Br)c2c(c1)nc(C(F)F)n2C1CC1.O=C(O)c1cc(Br)c2c(c1)nc(C(F)F)n2C1CC1.O=C(OC(=O)C(F)F)C(F)F.O[B]Oc1cncnc1.[2H]CF.[Li+].[OH-]
InChIInChI=1S/C19H13BrClF4N3O2.C13H13BrF2N2O3.C13H11BrF2N2O2.C12H9BrF2N2O2.C11H13BrN2O2.C7H6ClF2NO.C4H4BN2O2.C4H2F4O3.C2H4O2.CH3F.Li.H2O/c20-13-7-9(8-14-15(13)28(11-3-4-11)17(27-14)16(22)23)18(29)26-10-1-5-12(6-2-10)30-19(21,24)25;1-21-13(20)6-4-8(14)10(17-7-2-3-7)9(5-6)18-12(19)11(15)16;1-20-13(19)6-4-8(14)10-9(5-6)17-12(11(15)16)18(10)7-2-3-7;13-7-3-5(12(18)19)4-8-9(7)17(6-1-2-6)11(16-8)10(14)15;1-16-11(15)6-4-8(12)10(9(13)5-6)14-7-2-3-7;8-7(9,10)12-6-3-1-5(11)2-4-6;8-5-9-4-1-6-3-7-2-4;5-1(6)3(9)11-4(10)2(7)8;1-2(3)4;1-2;;/h1-2,5-8,11,16H,3-4H2,(H,26,29);4-5,7,11,17H,2-3H2,1H3,(H,18,19);4-5,7,11H,2-3H2,1H3;3-4,6,10H,1-2H2,(H,18,19);4-5,7,14H,2-3,13H2,1H3;1-4H,11H2;1-3,8H;1-2H;1H3,(H,3,4);1H3;;1H2/q;;;;;;;;;;+1;/p-1/i;;;;;;;;;1D;;
InChIKeyDZAPXSJKADEJPT-RBDUOZFWSA-M
MW2440.81 g/mol
LogP19.43
Rot. Bonds26

About CID 158624048

CID 158624048 (PubChem CID 158624048) has the molecular formula C86H79BBr5Cl2F17LiN14O20 and a molecular weight of 2440.81 g/mol.

Molecular Properties

Compound NameCID 158624048
PubChem CID158624048
Molecular FormulaC86H79BBr5Cl2F17LiN14O20
Molecular Weight2440.81 g/mol
Exact Mass2434.09
IUPAC Name—
SMILESCC(=O)O.COC(=O)c1cc(Br)c(NC2CC2)c(NC(=O)C(F)F)c1.COC(=O)c1cc(Br)c2c(c1)nc(C(F)F)n2C1CC1.COC(=O)c1cc(N)c(NC2CC2)c(Br)c1.Nc1ccc(OC(F)(F)Cl)cc1.O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(Br)c2c(c1)nc(C(F)F)n2C1CC1.O=C(O)c1cc(Br)c2c(c1)nc(C(F)F)n2C1CC1.O=C(OC(=O)C(F)F)C(F)F.O[B]Oc1cncnc1.[2H]CF.[Li+].[OH-]
InChIInChI=1S/C19H13BrClF4N3O2.C13H13BrF2N2O3.C13H11BrF2N2O2.C12H9BrF2N2O2.C11H13BrN2O2.C7H6ClF2NO.C4H4BN2O2.C4H2F4O3.C2H4O2.CH3F.Li.H2O/c20-13-7-9(8-14-15(13)28(11-3-4-11)17(27-14)16(22)23)18(29)26-10-1-5-12(6-2-10)30-19(21,24)25;1-21-13(20)6-4-8(14)10(17-7-2-3-7)9(5-6)18-12(19)11(15)16;1-20-13(19)6-4-8(14)10-9(5-6)17-12(11(15)16)18(10)7-2-3-7;13-7-3-5(12(18)19)4-8-9(7)17(6-1-2-6)11(16-8)10(14)15;1-16-11(15)6-4-8(12)10(9(13)5-6)14-7-2-3-7;8-7(9,10)12-6-3-1-5(11)2-4-6;8-5-9-4-1-6-3-7-2-4;5-1(6)3(9)11-4(10)2(7)8;1-2(3)4;1-2;;/h1-2,5-8,11,16H,3-4H2,(H,26,29);4-5,7,11,17H,2-3H2,1H3,(H,18,19);4-5,7,11H,2-3H2,1H3;3-4,6,10H,1-2H2,(H,18,19);4-5,7,14H,2-3,13H2,1H3;1-4H,11H2;1-3,8H;1-2H;1H3,(H,3,4);1H3;;1H2/q;;;;;;;;;;+1;/p-1/i;;;;;;;;;1D;;
InChIKeyDZAPXSJKADEJPT-RBDUOZFWSA-M
XLogP19.43
TPSA488.33 Ų
H-Bond Donors9
H-Bond Acceptors30
Rotatable Bonds26
Heavy Atoms146
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002440.81
LogP ≤ 519.43
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158624048?
The IUPAC name of CID 158624048 (CID 158624048) is not available.
What is the SMILES notation for CID 158624048?
The canonical SMILES for CID 158624048 is CC(=O)O.COC(=O)c1cc(Br)c(NC2CC2)c(NC(=O)C(F)F)c1.COC(=O)c1cc(Br)c2c(c1)nc(C(F)F)n2C1CC1.COC(=O)c1cc(N)c(NC2CC2)c(Br)c1.Nc1ccc(OC(F)(F)Cl)cc1.O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(Br)c2c(c1)nc(C(F)F)n2C1CC1.O=C(O)c1cc(Br)c2c(c1)nc(C(F)F)n2C1CC1.O=C(OC(=O)C(F)F)C(F)F.O[B]Oc1cncnc1.[2H]CF.[Li+].[OH-].
What is the InChIKey of CID 158624048?
The InChIKey is DZAPXSJKADEJPT-RBDUOZFWSA-M. The full InChI is InChI=1S/C19H13BrClF4N3O2.C13H13BrF2N2O3.C13H11BrF2N2O2.C12H9BrF2N2O2.C11H13BrN2O2.C7H6ClF2NO.C4H4BN2O2.C4H2F4O3.C2H4O2.CH3F.Li.H2O/c20-13-7-9(8-14-15(13)28(11-3-4-11)17(27-14)16(22)23)18(29)26-10-1-5-12(6-2-10)30-19(21,24)25;1-21-13(20)6-4-8(14)10(17-7-2-3-7)9(5-6)18-12(19)11(15)16;1-20-13(19)6-4-8(14)10-9(5-6)17-12(11(15)16)18(10)7-2-3-7;13-7-3-5(12(18)19)4-8-9(7)17(6-1-2-6)11(16-8)10(14)15;1-16-11(15)6-4-8(12)10(9(13)5-6)14-7-2-3-7;8-7(9,10)12-6-3-1-5(11)2-4-6;8-5-9-4-1-6-3-7-2-4;5-1(6)3(9)11-4(10)2(7)8;1-2(3)4;1-2;;/h1-2,5-8,11,16H,3-4H2,(H,26,29);4-5,7,11,17H,2-3H2,1H3,(H,18,19);4-5,7,11H,2-3H2,1H3;3-4,6,10H,1-2H2,(H,18,19);4-5,7,14H,2-3,13H2,1H3;1-4H,11H2;1-3,8H;1-2H;1H3,(H,3,4);1H3;;1H2/q;;;;;;;;;;+1;/p-1/i;;;;;;;;;1D;;.
What are the key properties of CID 158624048?
CID 158624048 has a molecular weight of 2440.81 g/mol, XLogP of 19.43, 26 rotatable bonds, 9 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158624048 is sourced from PubChem (CID 158624048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).