CID 159953807

C112H119B2Cl20F10I2N36O12P — CID 159953807

IUPAC—
SMILESCB(O)N1CCN(c2nc3c(F)cc(Cl)cc3n3cnnc23)CC1.CB(O)N1CCNCC1.CCOC(=O)C(C)=O.CCOC(OCC)OCC.CN1CCN(c2nc3c(F)cc(Cl)cc3n3cnnc23)CC1.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.C14H14ClFN6.C13H12ClFN6.C9H3Cl2FN4.C9H6Cl2FN3.C9H5ClFNO2.C8H2Cl3FN2.C7H16O3.C6H4ClFIN.C6H6ClFN2.C6H5ClFN.C5H13BN2O.C5H8O3.CH4O.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;1-20-2-4-21(5-3-20)13-14-19-17-8-22(14)11-7-9(15)6-10(16)12(11)18-13;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;6-8H,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;;;2*1H;1-2H2
InChIKeyLSPSPEYRTHEEBF-UHFFFAOYSA-N
MW3366.87 g/mol
LogP25.68
Rot. Bonds14

About CID 159953807

CID 159953807 (PubChem CID 159953807) has the molecular formula C112H119B2Cl20F10I2N36O12P and a molecular weight of 3366.87 g/mol.

Molecular Properties

Compound NameCID 159953807
PubChem CID159953807
Molecular FormulaC112H119B2Cl20F10I2N36O12P
Molecular Weight3366.87 g/mol
Exact Mass3356.14
IUPAC Name—
SMILESCB(O)N1CCN(c2nc3c(F)cc(Cl)cc3n3cnnc23)CC1.CB(O)N1CCNCC1.CCOC(=O)C(C)=O.CCOC(OCC)OCC.CN1CCN(c2nc3c(F)cc(Cl)cc3n3cnnc23)CC1.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.C14H14ClFN6.C13H12ClFN6.C9H3Cl2FN4.C9H6Cl2FN3.C9H5ClFNO2.C8H2Cl3FN2.C7H16O3.C6H4ClFIN.C6H6ClFN2.C6H5ClFN.C5H13BN2O.C5H8O3.CH4O.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;1-20-2-4-21(5-3-20)13-14-19-17-8-22(14)11-7-9(15)6-10(16)12(11)18-13;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;6-8H,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;;;2*1H;1-2H2
InChIKeyLSPSPEYRTHEEBF-UHFFFAOYSA-N
XLogP25.68
TPSA644.51 Ų
H-Bond Donors13
H-Bond Acceptors47
Rotatable Bonds14
Heavy Atoms195
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003366.87
LogP ≤ 525.68
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1047

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 159953807?
The IUPAC name of CID 159953807 (CID 159953807) is not available.
What is the SMILES notation for CID 159953807?
The canonical SMILES for CID 159953807 is CB(O)N1CCN(c2nc3c(F)cc(Cl)cc3n3cnnc23)CC1.CB(O)N1CCNCC1.CCOC(=O)C(C)=O.CCOC(OCC)OCC.CN1CCN(c2nc3c(F)cc(Cl)cc3n3cnnc23)CC1.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 159953807?
The InChIKey is LSPSPEYRTHEEBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BClFN6O.C14H14ClFN6.C13H12ClFN6.C9H3Cl2FN4.C9H6Cl2FN3.C9H5ClFNO2.C8H2Cl3FN2.C7H16O3.C6H4ClFIN.C6H6ClFN2.C6H5ClFN.C5H13BN2O.C5H8O3.CH4O.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;1-20-2-4-21(5-3-20)13-14-19-17-8-22(14)11-7-9(15)6-10(16)12(11)18-13;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;6-8H,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;;;2*1H;1-2H2.
What are the key properties of CID 159953807?
CID 159953807 has a molecular weight of 3366.87 g/mol, XLogP of 25.68, 14 rotatable bonds, 13 hydrogen bond donors, and 47 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159953807 is sourced from PubChem (CID 159953807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).