CID 160504402

C99H109B2Cl19F9I2N30O12P — CID 160504402

IUPAC—
SMILESC.CB(O)N1CCN(c2nc3c(F)cc(Cl)cc3n3cnnc23)CC1.CB(O)N1CCNCC1.CCOC(=O)C(C)=O.CCOC(OCC)OCC.CO.Cl.Cl.ClI.Fc1cc(Cl)cc2c1nc(Cl)c1nncn12.Fc1cc(Cl)cc2c1nc(N1CCNCC1)c1nncn12.Fc1cc(Cl)cc2nc(Cl)c(Cl)nc12.NCc1nc2cc(Cl)cc(F)c2nc1Cl.NN.Nc1c(F)cc(Cl)cc1I.Nc1cc(Cl)cc(F)c1N.Nc1ccc(Cl)cc1F.O=C1Cc2cc(Cl)cc(F)c2NC1=O.O=P(Cl)(Cl)Cl
InChIInChI=1S/C14H15BClFN6O.C13H12ClFN6.C9H3Cl2FN4.C9H6Cl2FN3.C9H5ClFNO2.C8H2Cl3FN2.C7H16O3.C6H4ClFIN.C6H6ClFN2.C6H5ClFN.C5H13BN2O.C5H8O3.CH4O.CH4.Cl3OP.ClI.2ClH.H4N2/c1-15(24)22-4-2-21(3-5-22)13-14-20-18-8-23(14)11-7-9(16)6-10(17)12(11)19-13;14-8-5-9(15)11-10(6-8)21-7-17-19-13(21)12(18-11)20-3-1-16-2-4-20;10-4-1-5(12)7-6(2-4)16-3-13-15-9(16)8(11)14-7;10-4-1-5(12)8-6(2-4)14-7(3-13)9(11)15-8;10-5-1-4-2-7(13)9(14)12-8(4)6(11)3-5;9-3-1-4(12)6-5(2-3)13-7(10)8(11)14-6;1-4-8-7(9-5-2)10-6-3;2*7-3-1-4(8)6(10)5(9)2-3;7-4-1-2-6(9)5(8)3-4;1-6(9)8-4-2-7-3-5-8;1-3-8-5(7)4(2)6;1-2;;1-5(2,3)4;1-2;;;1-2/h6-8,24H,2-5H2,1H3;5-7,16H,1-4H2;1-3H;1-2H,3,13H2;1,3H,2H2,(H,12,14);1-2H;7H,4-6H2,1-3H3;1-2H,10H2;1-2H,9-10H2;1-3H,9H2;7,9H,2-5H2,1H3;3H2,1-2H3;2H,1H3;1H4;;;2*1H;1-2H2
InChIKeyKWMJGUCLTFFGBJ-UHFFFAOYSA-N
MW3062.15 g/mol
LogP24.50
Rot. Bonds13

About CID 160504402

CID 160504402 (PubChem CID 160504402) has the molecular formula C99H109B2Cl19F9I2N30O12P and a molecular weight of 3062.15 g/mol.

Molecular Properties

Compound NameCID 160504402
PubChem CID160504402
Molecular FormulaC99H109B2Cl19F9I2N30O12P
Molecular Weight3062.15 g/mol
Exact Mass3052.08
IUPAC Name—
SMILESC.CB(O)N1CCN(c2nc3c(F)cc(Cl)cc3n3cnnc23)CC1.CB(O)N1CCNCC1.CCOC(=O)C(C)=O.CCOC(OCC)OCC.CO.Cl.Cl.ClI.Fc1cc(Cl)cc2c1nc(Cl)c1nncn12.Fc1cc(Cl)cc2c1nc(N1CCNCC1)c1nncn12.Fc1cc(Cl)cc2nc(Cl)c(Cl)nc12.NCc1nc2cc(Cl)cc(F)c2nc1Cl.NN.Nc1c(F)cc(Cl)cc1I.Nc1cc(Cl)cc(F)c1N.Nc1ccc(Cl)cc1F.O=C1Cc2cc(Cl)cc(F)c2NC1=O.O=P(Cl)(Cl)Cl
InChIInChI=1S/C14H15BClFN6O.C13H12ClFN6.C9H3Cl2FN4.C9H6Cl2FN3.C9H5ClFNO2.C8H2Cl3FN2.C7H16O3.C6H4ClFIN.C6H6ClFN2.C6H5ClFN.C5H13BN2O.C5H8O3.CH4O.CH4.Cl3OP.ClI.2ClH.H4N2/c1-15(24)22-4-2-21(3-5-22)13-14-20-18-8-23(14)11-7-9(16)6-10(17)12(11)19-13;14-8-5-9(15)11-10(6-8)21-7-17-19-13(21)12(18-11)20-3-1-16-2-4-20;10-4-1-5(12)7-6(2-4)16-3-13-15-9(16)8(11)14-7;10-4-1-5(12)8-6(2-4)14-7(3-13)9(11)15-8;10-5-1-4-2-7(13)9(14)12-8(4)6(11)3-5;9-3-1-4(12)6-5(2-3)13-7(10)8(11)14-6;1-4-8-7(9-5-2)10-6-3;2*7-3-1-4(8)6(10)5(9)2-3;7-4-1-2-6(9)5(8)3-4;1-6(9)8-4-2-7-3-5-8;1-3-8-5(7)4(2)6;1-2;;1-5(2,3)4;1-2;;;1-2/h6-8,24H,2-5H2,1H3;5-7,16H,1-4H2;1-3H;1-2H,3,13H2;1,3H,2H2,(H,12,14);1-2H;7H,4-6H2,1-3H3;1-2H,10H2;1-2H,9-10H2;1-3H,9H2;7,9H,2-5H2,1H3;3H2,1-2H3;2H,1H3;1H4;;;2*1H;1-2H2
InChIKeyKWMJGUCLTFFGBJ-UHFFFAOYSA-N
XLogP24.50
TPSA594.95 Ų
H-Bond Donors13
H-Bond Acceptors41
Rotatable Bonds13
Heavy Atoms174
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003062.15
LogP ≤ 524.50
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1041

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 160504402?
The IUPAC name of CID 160504402 (CID 160504402) is not available.
What is the SMILES notation for CID 160504402?
The canonical SMILES for CID 160504402 is C.CB(O)N1CCN(c2nc3c(F)cc(Cl)cc3n3cnnc23)CC1.CB(O)N1CCNCC1.CCOC(=O)C(C)=O.CCOC(OCC)OCC.CO.Cl.Cl.ClI.Fc1cc(Cl)cc2c1nc(Cl)c1nncn12.Fc1cc(Cl)cc2c1nc(N1CCNCC1)c1nncn12.Fc1cc(Cl)cc2nc(Cl)c(Cl)nc12.NCc1nc2cc(Cl)cc(F)c2nc1Cl.NN.Nc1c(F)cc(Cl)cc1I.Nc1cc(Cl)cc(F)c1N.Nc1ccc(Cl)cc1F.O=C1Cc2cc(Cl)cc(F)c2NC1=O.O=P(Cl)(Cl)Cl.
What is the InChIKey of CID 160504402?
The InChIKey is KWMJGUCLTFFGBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BClFN6O.C13H12ClFN6.C9H3Cl2FN4.C9H6Cl2FN3.C9H5ClFNO2.C8H2Cl3FN2.C7H16O3.C6H4ClFIN.C6H6ClFN2.C6H5ClFN.C5H13BN2O.C5H8O3.CH4O.CH4.Cl3OP.ClI.2ClH.H4N2/c1-15(24)22-4-2-21(3-5-22)13-14-20-18-8-23(14)11-7-9(16)6-10(17)12(11)19-13;14-8-5-9(15)11-10(6-8)21-7-17-19-13(21)12(18-11)20-3-1-16-2-4-20;10-4-1-5(12)7-6(2-4)16-3-13-15-9(16)8(11)14-7;10-4-1-5(12)8-6(2-4)14-7(3-13)9(11)15-8;10-5-1-4-2-7(13)9(14)12-8(4)6(11)3-5;9-3-1-4(12)6-5(2-3)13-7(10)8(11)14-6;1-4-8-7(9-5-2)10-6-3;2*7-3-1-4(8)6(10)5(9)2-3;7-4-1-2-6(9)5(8)3-4;1-6(9)8-4-2-7-3-5-8;1-3-8-5(7)4(2)6;1-2;;1-5(2,3)4;1-2;;;1-2/h6-8,24H,2-5H2,1H3;5-7,16H,1-4H2;1-3H;1-2H,3,13H2;1,3H,2H2,(H,12,14);1-2H;7H,4-6H2,1-3H3;1-2H,10H2;1-2H,9-10H2;1-3H,9H2;7,9H,2-5H2,1H3;3H2,1-2H3;2H,1H3;1H4;;;2*1H;1-2H2.
What are the key properties of CID 160504402?
CID 160504402 has a molecular weight of 3062.15 g/mol, XLogP of 24.50, 13 rotatable bonds, 13 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160504402 is sourced from PubChem (CID 160504402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).