CID 160724951

C100H119BBrCl10FKN24O12S — CID 160724951

IUPAC—
SMILESCCc1nccc(C)c1-n1c(=O)[nH]c(=O)c2cc(Cl)c(Cl)nc21.CCc1nccc(C)c1-n1c(=O)nc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(Cl)c(Cl)nc21.CCc1nccc(C)c1N.CCc1nccc(C)c1N.CCc1nccc(C)c1NC(=O)NC(=O)c1cc(Cl)c(Cl)nc1Cl.C[C@H]1CN(C(=O)OC(C)(C)C)CCN1.Cc1ccnc(Br)c1N.NC(=O)c1cc(Cl)c(Cl)nc1Cl.O[B]Oc1ccccc1F.[2H]CS.[H-].[K+]
InChIInChI=1S/C25H30Cl2N6O3.C15H13Cl3N4O2.C15H12Cl2N4O2.C10H20N2O2.2C8H12N2.C6H5BFO2.C6H7BrN2.C6H3Cl3N2O.CH4S.K.H/c1-7-18-19(14(2)8-9-28-18)33-22-16(12-17(26)20(27)29-22)21(30-23(33)34)32-11-10-31(13-15(32)3)24(35)36-25(4,5)6;1-3-10-11(7(2)4-5-19-10)20-15(24)22-14(23)8-6-9(16)13(18)21-12(8)17;1-3-10-11(7(2)4-5-18-10)21-13-8(14(22)20-15(21)23)6-9(16)12(17)19-13;1-8-7-12(6-5-11-8)9(13)14-10(2,3)4;2*1-3-7-8(9)6(2)4-5-10-7;8-5-3-1-2-4-6(5)10-7-9;1-4-2-3-9-6(7)5(4)8;7-3-1-2(6(10)12)4(8)11-5(3)9;1-2;;/h8-9,12,15H,7,10-11,13H2,1-6H3;4-6H,3H2,1-2H3,(H2,20,22,23,24);4-6H,3H2,1-2H3,(H,20,22,23);8,11H,5-7H2,1-4H3;2*4-5H,3,9H2,1-2H3;1-4,9H;2-3H,8H2,1H3;1H,(H2,10,12);2H,1H3;;/q;;;;;;;;;;+1;-1/t15-;;;8-;;;;;;;;/m0..0......../s1/i;;;;;;;;;1D;;
InChIKeyAAVFYZFOQOTQFA-ZZBHUKJZSA-N
MW2385.62 g/mol
LogP18.27
Rot. Bonds13

About CID 160724951

CID 160724951 (PubChem CID 160724951) has the molecular formula C100H119BBrCl10FKN24O12S and a molecular weight of 2385.62 g/mol.

Molecular Properties

Compound NameCID 160724951
PubChem CID160724951
Molecular FormulaC100H119BBrCl10FKN24O12S
Molecular Weight2385.62 g/mol
Exact Mass2378.50
IUPAC Name—
SMILESCCc1nccc(C)c1-n1c(=O)[nH]c(=O)c2cc(Cl)c(Cl)nc21.CCc1nccc(C)c1-n1c(=O)nc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(Cl)c(Cl)nc21.CCc1nccc(C)c1N.CCc1nccc(C)c1N.CCc1nccc(C)c1NC(=O)NC(=O)c1cc(Cl)c(Cl)nc1Cl.C[C@H]1CN(C(=O)OC(C)(C)C)CCN1.Cc1ccnc(Br)c1N.NC(=O)c1cc(Cl)c(Cl)nc1Cl.O[B]Oc1ccccc1F.[2H]CS.[H-].[K+]
InChIInChI=1S/C25H30Cl2N6O3.C15H13Cl3N4O2.C15H12Cl2N4O2.C10H20N2O2.2C8H12N2.C6H5BFO2.C6H7BrN2.C6H3Cl3N2O.CH4S.K.H/c1-7-18-19(14(2)8-9-28-18)33-22-16(12-17(26)20(27)29-22)21(30-23(33)34)32-11-10-31(13-15(32)3)24(35)36-25(4,5)6;1-3-10-11(7(2)4-5-19-10)20-15(24)22-14(23)8-6-9(16)13(18)21-12(8)17;1-3-10-11(7(2)4-5-18-10)21-13-8(14(22)20-15(21)23)6-9(16)12(17)19-13;1-8-7-12(6-5-11-8)9(13)14-10(2,3)4;2*1-3-7-8(9)6(2)4-5-10-7;8-5-3-1-2-4-6(5)10-7-9;1-4-2-3-9-6(7)5(4)8;7-3-1-2(6(10)12)4(8)11-5(3)9;1-2;;/h8-9,12,15H,7,10-11,13H2,1-6H3;4-6H,3H2,1-2H3,(H2,20,22,23,24);4-6H,3H2,1-2H3,(H,20,22,23);8,11H,5-7H2,1-4H3;2*4-5H,3,9H2,1-2H3;1-4,9H;2-3H,8H2,1H3;1H,(H2,10,12);2H,1H3;;/q;;;;;;;;;;+1;-1/t15-;;;8-;;;;;;;;/m0..0......../s1/i;;;;;;;;;1D;;
InChIKeyAAVFYZFOQOTQFA-ZZBHUKJZSA-N
XLogP18.27
TPSA501.81 Ų
H-Bond Donors10
H-Bond Acceptors31
Rotatable Bonds13
Heavy Atoms151
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002385.62
LogP ≤ 518.27
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 160724951?
The IUPAC name of CID 160724951 (CID 160724951) is not available.
What is the SMILES notation for CID 160724951?
The canonical SMILES for CID 160724951 is CCc1nccc(C)c1-n1c(=O)[nH]c(=O)c2cc(Cl)c(Cl)nc21.CCc1nccc(C)c1-n1c(=O)nc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(Cl)c(Cl)nc21.CCc1nccc(C)c1N.CCc1nccc(C)c1N.CCc1nccc(C)c1NC(=O)NC(=O)c1cc(Cl)c(Cl)nc1Cl.C[C@H]1CN(C(=O)OC(C)(C)C)CCN1.Cc1ccnc(Br)c1N.NC(=O)c1cc(Cl)c(Cl)nc1Cl.O[B]Oc1ccccc1F.[2H]CS.[H-].[K+].
What is the InChIKey of CID 160724951?
The InChIKey is AAVFYZFOQOTQFA-ZZBHUKJZSA-N. The full InChI is InChI=1S/C25H30Cl2N6O3.C15H13Cl3N4O2.C15H12Cl2N4O2.C10H20N2O2.2C8H12N2.C6H5BFO2.C6H7BrN2.C6H3Cl3N2O.CH4S.K.H/c1-7-18-19(14(2)8-9-28-18)33-22-16(12-17(26)20(27)29-22)21(30-23(33)34)32-11-10-31(13-15(32)3)24(35)36-25(4,5)6;1-3-10-11(7(2)4-5-19-10)20-15(24)22-14(23)8-6-9(16)13(18)21-12(8)17;1-3-10-11(7(2)4-5-18-10)21-13-8(14(22)20-15(21)23)6-9(16)12(17)19-13;1-8-7-12(6-5-11-8)9(13)14-10(2,3)4;2*1-3-7-8(9)6(2)4-5-10-7;8-5-3-1-2-4-6(5)10-7-9;1-4-2-3-9-6(7)5(4)8;7-3-1-2(6(10)12)4(8)11-5(3)9;1-2;;/h8-9,12,15H,7,10-11,13H2,1-6H3;4-6H,3H2,1-2H3,(H2,20,22,23,24);4-6H,3H2,1-2H3,(H,20,22,23);8,11H,5-7H2,1-4H3;2*4-5H,3,9H2,1-2H3;1-4,9H;2-3H,8H2,1H3;1H,(H2,10,12);2H,1H3;;/q;;;;;;;;;;+1;-1/t15-;;;8-;;;;;;;;/m0..0......../s1/i;;;;;;;;;1D;;.
What are the key properties of CID 160724951?
CID 160724951 has a molecular weight of 2385.62 g/mol, XLogP of 18.27, 13 rotatable bonds, 10 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160724951 is sourced from PubChem (CID 160724951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).