CID 157079133

C107H115BCl13FKN24O14S — CID 157079133

IUPAC—
SMILESC.C[C@H]1CN(C(=O)OC(C)(C)C)CCN1.Cc1ccnc(C2CC2)c1-n1c(=O)[nH]c(=O)c2cc(Cl)c(Cl)nc21.Cc1ccnc(C2CC2)c1-n1c(=O)nc(Cl)c2cc(Cl)c(Cl)nc21.Cc1ccnc(C2CC2)c1-n1c(=O)nc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(Cl)c(Cl)nc21.Cc1ccnc(C2CC2)c1N.Cc1ccnc(C2CC2)c1NC(=O)NC(=O)c1cc(Cl)c(Cl)nc1Cl.NC(=O)c1cc(Cl)c(Cl)nc1Cl.O[B]Oc1c(O)cccc1F.[2H]CS.[H-].[K+]
InChIInChI=1S/C26H30Cl2N6O3.C16H13Cl3N4O2.C16H11Cl3N4O.C16H12Cl2N4O2.C10H20N2O2.C9H12N2.C6H5BFO3.C6H3Cl3N2O.CH4S.CH4.K.H/c1-14-8-9-29-19(16-6-7-16)20(14)34-23-17(12-18(27)21(28)30-23)22(31-24(34)35)33-11-10-32(13-15(33)2)25(36)37-26(3,4)5;1-7-4-5-20-12(8-2-3-8)11(7)21-16(25)23-15(24)9-6-10(17)14(19)22-13(9)18;1-7-4-5-20-11(8-2-3-8)12(7)23-15-9(13(18)22-16(23)24)6-10(17)14(19)21-15;1-7-4-5-19-11(8-2-3-8)12(7)22-14-9(15(23)21-16(22)24)6-10(17)13(18)20-14;1-8-7-12(6-5-11-8)9(13)14-10(2,3)4;1-6-4-5-11-9(8(6)10)7-2-3-7;8-4-2-1-3-5(9)6(4)11-7-10;7-3-1-2(6(10)12)4(8)11-5(3)9;1-2;;;/h8-9,12,15-16H,6-7,10-11,13H2,1-5H3;4-6,8H,2-3H2,1H3,(H2,21,23,24,25);4-6,8H,2-3H2,1H3;4-6,8H,2-3H2,1H3,(H,21,23,24);8,11H,5-7H2,1-4H3;4-5,7H,2-3,10H2,1H3;1-3,9-10H;1H,(H2,10,12);2H,1H3;1H4;;/q;;;;;;;;;;+1;-1/t15-;;;;8-;;;;;;;/m0...0......./s1/i;;;;;;;;1D;;;
InChIKeyZCAATALYAPFLCW-PGXPCYSMSA-N
MW2524.12 g/mol
LogP20.92
Rot. Bonds14

About CID 157079133

CID 157079133 (PubChem CID 157079133) has the molecular formula C107H115BCl13FKN24O14S and a molecular weight of 2524.12 g/mol.

Molecular Properties

Compound NameCID 157079133
PubChem CID157079133
Molecular FormulaC107H115BCl13FKN24O14S
Molecular Weight2524.12 g/mol
Exact Mass2516.45
IUPAC Name—
SMILESC.C[C@H]1CN(C(=O)OC(C)(C)C)CCN1.Cc1ccnc(C2CC2)c1-n1c(=O)[nH]c(=O)c2cc(Cl)c(Cl)nc21.Cc1ccnc(C2CC2)c1-n1c(=O)nc(Cl)c2cc(Cl)c(Cl)nc21.Cc1ccnc(C2CC2)c1-n1c(=O)nc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(Cl)c(Cl)nc21.Cc1ccnc(C2CC2)c1N.Cc1ccnc(C2CC2)c1NC(=O)NC(=O)c1cc(Cl)c(Cl)nc1Cl.NC(=O)c1cc(Cl)c(Cl)nc1Cl.O[B]Oc1c(O)cccc1F.[2H]CS.[H-].[K+]
InChIInChI=1S/C26H30Cl2N6O3.C16H13Cl3N4O2.C16H11Cl3N4O.C16H12Cl2N4O2.C10H20N2O2.C9H12N2.C6H5BFO3.C6H3Cl3N2O.CH4S.CH4.K.H/c1-14-8-9-29-19(16-6-7-16)20(14)34-23-17(12-18(27)21(28)30-23)22(31-24(34)35)33-11-10-32(13-15(33)2)25(36)37-26(3,4)5;1-7-4-5-20-12(8-2-3-8)11(7)21-16(25)23-15(24)9-6-10(17)14(19)22-13(9)18;1-7-4-5-20-11(8-2-3-8)12(7)23-15-9(13(18)22-16(23)24)6-10(17)14(19)21-15;1-7-4-5-19-11(8-2-3-8)12(7)22-14-9(15(23)21-16(22)24)6-10(17)13(18)20-14;1-8-7-12(6-5-11-8)9(13)14-10(2,3)4;1-6-4-5-11-9(8(6)10)7-2-3-7;8-4-2-1-3-5(9)6(4)11-7-10;7-3-1-2(6(10)12)4(8)11-5(3)9;1-2;;;/h8-9,12,15-16H,6-7,10-11,13H2,1-5H3;4-6,8H,2-3H2,1H3,(H2,21,23,24,25);4-6,8H,2-3H2,1H3;4-6,8H,2-3H2,1H3,(H,21,23,24);8,11H,5-7H2,1-4H3;4-5,7H,2-3,10H2,1H3;1-3,9-10H;1H,(H2,10,12);2H,1H3;1H4;;/q;;;;;;;;;;+1;-1/t15-;;;;8-;;;;;;;/m0...0......./s1/i;;;;;;;;1D;;;
InChIKeyZCAATALYAPFLCW-PGXPCYSMSA-N
XLogP20.92
TPSA504.89 Ų
H-Bond Donors9
H-Bond Acceptors33
Rotatable Bonds14
Heavy Atoms162
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002524.12
LogP ≤ 520.92
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1033

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 157079133?
The IUPAC name of CID 157079133 (CID 157079133) is not available.
What is the SMILES notation for CID 157079133?
The canonical SMILES for CID 157079133 is C.C[C@H]1CN(C(=O)OC(C)(C)C)CCN1.Cc1ccnc(C2CC2)c1-n1c(=O)[nH]c(=O)c2cc(Cl)c(Cl)nc21.Cc1ccnc(C2CC2)c1-n1c(=O)nc(Cl)c2cc(Cl)c(Cl)nc21.Cc1ccnc(C2CC2)c1-n1c(=O)nc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(Cl)c(Cl)nc21.Cc1ccnc(C2CC2)c1N.Cc1ccnc(C2CC2)c1NC(=O)NC(=O)c1cc(Cl)c(Cl)nc1Cl.NC(=O)c1cc(Cl)c(Cl)nc1Cl.O[B]Oc1c(O)cccc1F.[2H]CS.[H-].[K+].
What is the InChIKey of CID 157079133?
The InChIKey is ZCAATALYAPFLCW-PGXPCYSMSA-N. The full InChI is InChI=1S/C26H30Cl2N6O3.C16H13Cl3N4O2.C16H11Cl3N4O.C16H12Cl2N4O2.C10H20N2O2.C9H12N2.C6H5BFO3.C6H3Cl3N2O.CH4S.CH4.K.H/c1-14-8-9-29-19(16-6-7-16)20(14)34-23-17(12-18(27)21(28)30-23)22(31-24(34)35)33-11-10-32(13-15(33)2)25(36)37-26(3,4)5;1-7-4-5-20-12(8-2-3-8)11(7)21-16(25)23-15(24)9-6-10(17)14(19)22-13(9)18;1-7-4-5-20-11(8-2-3-8)12(7)23-15-9(13(18)22-16(23)24)6-10(17)14(19)21-15;1-7-4-5-19-11(8-2-3-8)12(7)22-14-9(15(23)21-16(22)24)6-10(17)13(18)20-14;1-8-7-12(6-5-11-8)9(13)14-10(2,3)4;1-6-4-5-11-9(8(6)10)7-2-3-7;8-4-2-1-3-5(9)6(4)11-7-10;7-3-1-2(6(10)12)4(8)11-5(3)9;1-2;;;/h8-9,12,15-16H,6-7,10-11,13H2,1-5H3;4-6,8H,2-3H2,1H3,(H2,21,23,24,25);4-6,8H,2-3H2,1H3;4-6,8H,2-3H2,1H3,(H,21,23,24);8,11H,5-7H2,1-4H3;4-5,7H,2-3,10H2,1H3;1-3,9-10H;1H,(H2,10,12);2H,1H3;1H4;;/q;;;;;;;;;;+1;-1/t15-;;;;8-;;;;;;;/m0...0......./s1/i;;;;;;;;1D;;;.
What are the key properties of CID 157079133?
CID 157079133 has a molecular weight of 2524.12 g/mol, XLogP of 20.92, 14 rotatable bonds, 9 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157079133 is sourced from PubChem (CID 157079133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).