CID 157355402

C107H133B2Cl12F4KN33O12 — CID 157355402

IUPAC—
SMILESC=CB(F)F.C=Cc1ncnc(C=C)c1N.CCc1ncnc(CC)c1-n1c(=O)[nH]c(=O)c2cc(Cl)c(Cl)nc21.CCc1ncnc(CC)c1-n1c(=O)nc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(Cl)c(Cl)nc21.CCc1ncnc(CC)c1N.CCc1ncnc(CC)c1N.CCc1ncnc(CC)c1NC(=O)NC(=O)c1cc(Cl)c(Cl)nc1Cl.C[C@H]1CN(C(=O)OC(C)(C)C)CCN1.NC(=O)c1cc(Cl)c(Cl)nc1Cl.Nc1c(Cl)ncnc1Cl.O[B]OC1CCCCC1F.[F-].[K+]
InChIInChI=1S/C25H31Cl2N7O3.C15H14Cl3N5O2.C15H13Cl2N5O2.C10H20N2O2.2C8H13N3.C8H9N3.C6H11BFO2.C6H3Cl3N2O.C4H3Cl2N3.C2H3BF2.FH.K/c1-7-17-19(18(8-2)29-13-28-17)34-22-15(11-16(26)20(27)30-22)21(31-23(34)35)33-10-9-32(12-14(33)3)24(36)37-25(4,5)6;1-3-9-11(10(4-2)20-6-19-9)21-15(25)23-14(24)7-5-8(16)13(18)22-12(7)17;1-3-9-11(10(4-2)19-6-18-9)22-13-7(14(23)21-15(22)24)5-8(16)12(17)20-13;1-8-7-12(6-5-11-8)9(13)14-10(2,3)4;3*1-3-6-8(9)7(4-2)11-5-10-6;8-5-3-1-2-4-6(5)10-7-9;7-3-1-2(6(10)12)4(8)11-5(3)9;5-3-2(7)4(6)9-1-8-3;1-2-3(4)5;;/h11,13-14H,7-10,12H2,1-6H3;5-6H,3-4H2,1-2H3,(H2,21,23,24,25);5-6H,3-4H2,1-2H3,(H,21,23,24);8,11H,5-7H2,1-4H3;2*5H,3-4,9H2,1-2H3;3-5H,1-2,9H2;5-6,9H,1-4H2;1H,(H2,10,12);1H,7H2;2H,1H2;1H;/q;;;;;;;;;;;;+1/p-1/t14-;;;8-;;;;;;;;;/m0..0........./s1
InChIKeyZESWWXMCSPMXMX-VBUOGOLFSA-M
MW2635.61 g/mol
LogP15.05
Rot. Bonds21

About CID 157355402

CID 157355402 (PubChem CID 157355402) has the molecular formula C107H133B2Cl12F4KN33O12 and a molecular weight of 2635.61 g/mol.

Molecular Properties

Compound NameCID 157355402
PubChem CID157355402
Molecular FormulaC107H133B2Cl12F4KN33O12
Molecular Weight2635.61 g/mol
Exact Mass2628.68
IUPAC Name—
SMILESC=CB(F)F.C=Cc1ncnc(C=C)c1N.CCc1ncnc(CC)c1-n1c(=O)[nH]c(=O)c2cc(Cl)c(Cl)nc21.CCc1ncnc(CC)c1-n1c(=O)nc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(Cl)c(Cl)nc21.CCc1ncnc(CC)c1N.CCc1ncnc(CC)c1N.CCc1ncnc(CC)c1NC(=O)NC(=O)c1cc(Cl)c(Cl)nc1Cl.C[C@H]1CN(C(=O)OC(C)(C)C)CCN1.NC(=O)c1cc(Cl)c(Cl)nc1Cl.Nc1c(Cl)ncnc1Cl.O[B]OC1CCCCC1F.[F-].[K+]
InChIInChI=1S/C25H31Cl2N7O3.C15H14Cl3N5O2.C15H13Cl2N5O2.C10H20N2O2.2C8H13N3.C8H9N3.C6H11BFO2.C6H3Cl3N2O.C4H3Cl2N3.C2H3BF2.FH.K/c1-7-17-19(18(8-2)29-13-28-17)34-22-15(11-16(26)20(27)30-22)21(31-23(34)35)33-10-9-32(12-14(33)3)24(36)37-25(4,5)6;1-3-9-11(10(4-2)20-6-19-9)21-15(25)23-14(24)7-5-8(16)13(18)22-12(7)17;1-3-9-11(10(4-2)19-6-18-9)22-13-7(14(23)21-15(22)24)5-8(16)12(17)20-13;1-8-7-12(6-5-11-8)9(13)14-10(2,3)4;3*1-3-6-8(9)7(4-2)11-5-10-6;8-5-3-1-2-4-6(5)10-7-9;7-3-1-2(6(10)12)4(8)11-5(3)9;5-3-2(7)4(6)9-1-8-3;1-2-3(4)5;;/h11,13-14H,7-10,12H2,1-6H3;5-6H,3-4H2,1-2H3,(H2,21,23,24,25);5-6H,3-4H2,1-2H3,(H,21,23,24);8,11H,5-7H2,1-4H3;2*5H,3-4,9H2,1-2H3;3-5H,1-2,9H2;5-6,9H,1-4H2;1H,(H2,10,12);1H,7H2;2H,1H2;1H;/q;;;;;;;;;;;;+1/p-1/t14-;;;8-;;;;;;;;;/m0..0........./s1
InChIKeyZESWWXMCSPMXMX-VBUOGOLFSA-M
XLogP15.05
TPSA630.95 Ų
H-Bond Donors10
H-Bond Acceptors39
Rotatable Bonds21
Heavy Atoms171
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002635.61
LogP ≤ 515.05
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1039

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 157355402?
The IUPAC name of CID 157355402 (CID 157355402) is not available.
What is the SMILES notation for CID 157355402?
The canonical SMILES for CID 157355402 is C=CB(F)F.C=Cc1ncnc(C=C)c1N.CCc1ncnc(CC)c1-n1c(=O)[nH]c(=O)c2cc(Cl)c(Cl)nc21.CCc1ncnc(CC)c1-n1c(=O)nc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(Cl)c(Cl)nc21.CCc1ncnc(CC)c1N.CCc1ncnc(CC)c1N.CCc1ncnc(CC)c1NC(=O)NC(=O)c1cc(Cl)c(Cl)nc1Cl.C[C@H]1CN(C(=O)OC(C)(C)C)CCN1.NC(=O)c1cc(Cl)c(Cl)nc1Cl.Nc1c(Cl)ncnc1Cl.O[B]OC1CCCCC1F.[F-].[K+].
What is the InChIKey of CID 157355402?
The InChIKey is ZESWWXMCSPMXMX-VBUOGOLFSA-M. The full InChI is InChI=1S/C25H31Cl2N7O3.C15H14Cl3N5O2.C15H13Cl2N5O2.C10H20N2O2.2C8H13N3.C8H9N3.C6H11BFO2.C6H3Cl3N2O.C4H3Cl2N3.C2H3BF2.FH.K/c1-7-17-19(18(8-2)29-13-28-17)34-22-15(11-16(26)20(27)30-22)21(31-23(34)35)33-10-9-32(12-14(33)3)24(36)37-25(4,5)6;1-3-9-11(10(4-2)20-6-19-9)21-15(25)23-14(24)7-5-8(16)13(18)22-12(7)17;1-3-9-11(10(4-2)19-6-18-9)22-13-7(14(23)21-15(22)24)5-8(16)12(17)20-13;1-8-7-12(6-5-11-8)9(13)14-10(2,3)4;3*1-3-6-8(9)7(4-2)11-5-10-6;8-5-3-1-2-4-6(5)10-7-9;7-3-1-2(6(10)12)4(8)11-5(3)9;5-3-2(7)4(6)9-1-8-3;1-2-3(4)5;;/h11,13-14H,7-10,12H2,1-6H3;5-6H,3-4H2,1-2H3,(H2,21,23,24,25);5-6H,3-4H2,1-2H3,(H,21,23,24);8,11H,5-7H2,1-4H3;2*5H,3-4,9H2,1-2H3;3-5H,1-2,9H2;5-6,9H,1-4H2;1H,(H2,10,12);1H,7H2;2H,1H2;1H;/q;;;;;;;;;;;;+1/p-1/t14-;;;8-;;;;;;;;;/m0..0........./s1.
What are the key properties of CID 157355402?
CID 157355402 has a molecular weight of 2635.61 g/mol, XLogP of 15.05, 21 rotatable bonds, 10 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157355402 is sourced from PubChem (CID 157355402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).