CID 162077959

C243H224B2Br2Cl5LiN29Na2O30P5PdS6 — CID 162077959

IUPAC—
SMILESC.CC(C)OB(OC(C)C)OC(C)C.CNC.Clc1cc(Cl)ncn1.Nc1cccc(N)c1.Nc1cccc(Nc2cc(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)ncn2)c1.O=C(Cl)/C=C/CBr.O=C(Cl)c1ccc([N+](=O)[O-])cc1.O=C(Nc1cccc(Nc2cc(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)ncn2)c1)c1ccc([N+](=O)[O-])cc1.O=C(Nc1cccc(Nc2cc(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)ncn2)c1)c1ccc([N+](=O)[O-])cc1.O=COO.O=S(=O)(c1ccccc1)n1cc(-c2cc(Cl)ncn2)c2ccccc21.O=S(=O)(c1ccccc1)n1cc(B(O)O)c2ccccc21.O=S(=O)(c1ccccc1)n1cc(Br)c2ccccc21.[CH2-]CCC.[H]/P=N/C.[H][H].[Li+].[Na].[Na].[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C31H22N6O5S.C24H19N5O2S.C18H12ClN3O2S.4C18H15P.C14H12BNO4S.C14H10BrNO2S.C9H21BO3.C7H4ClNO3.C6H8N2.C4H4BrClO.C4H2Cl2N2.C4H9.C2H7N.CH4NP.CH2O3.CH4.Li.2Na.Pd.H2/c2*38-31(21-13-15-24(16-14-21)37(39)40)35-23-8-6-7-22(17-23)34-30-18-28(32-20-33-30)27-19-36(29-12-5-4-11-26(27)29)43(41,42)25-9-2-1-3-10-25;25-17-7-6-8-18(13-17)28-24-14-22(26-16-27-24)21-15-29(23-12-5-4-11-20(21)23)32(30,31)19-9-2-1-3-10-19;19-18-10-16(20-12-21-18)15-11-22(17-9-5-4-8-14(15)17)25(23,24)13-6-2-1-3-7-13;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;17-15(18)13-10-16(14-9-5-4-8-12(13)14)21(19,20)11-6-2-1-3-7-11;15-13-10-16(14-9-5-4-8-12(13)14)19(17,18)11-6-2-1-3-7-11;1-7(2)11-10(12-8(3)4)13-9(5)6;8-7(10)5-1-3-6(4-2-5)9(11)12;7-5-2-1-3-6(8)4-5;5-3-1-2-4(6)7;5-3-1-4(6)8-2-7-3;1-3-4-2;1-3-2;1-2-3;2-1-4-3;;;;;;/h2*1-20H,(H,35,38)(H,32,33,34);1-16H,25H2,(H,26,27,28);1-12H;4*1-15H;1-10,17-18H;1-10H;7-9H,1-6H3;1-4H;1-4H,7-8H2;1-2H,3H2;1-2H;1,3-4H2,2H3;3H,1-2H3;3H,1H3;1,3H;1H4;;;;;1H/q;;;;;;;;;;;;;;;-1;;;;;+1;;;;/b;;;;;;;;;;;;;2-1+;;;;;;;;;;;
InChIKeyGCEHOGMELKBFOT-SZJJACNUSA-N
MW4895.95 g/mol
LogP46.82
Rot. Bonds53

About CID 162077959

CID 162077959 (PubChem CID 162077959) has the molecular formula C243H224B2Br2Cl5LiN29Na2O30P5PdS6 and a molecular weight of 4895.95 g/mol.

Molecular Properties

Compound NameCID 162077959
PubChem CID162077959
Molecular FormulaC243H224B2Br2Cl5LiN29Na2O30P5PdS6
Molecular Weight4895.95 g/mol
Exact Mass4887.99
IUPAC Name—
SMILESC.CC(C)OB(OC(C)C)OC(C)C.CNC.Clc1cc(Cl)ncn1.Nc1cccc(N)c1.Nc1cccc(Nc2cc(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)ncn2)c1.O=C(Cl)/C=C/CBr.O=C(Cl)c1ccc([N+](=O)[O-])cc1.O=C(Nc1cccc(Nc2cc(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)ncn2)c1)c1ccc([N+](=O)[O-])cc1.O=C(Nc1cccc(Nc2cc(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)ncn2)c1)c1ccc([N+](=O)[O-])cc1.O=COO.O=S(=O)(c1ccccc1)n1cc(-c2cc(Cl)ncn2)c2ccccc21.O=S(=O)(c1ccccc1)n1cc(B(O)O)c2ccccc21.O=S(=O)(c1ccccc1)n1cc(Br)c2ccccc21.[CH2-]CCC.[H]/P=N/C.[H][H].[Li+].[Na].[Na].[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C31H22N6O5S.C24H19N5O2S.C18H12ClN3O2S.4C18H15P.C14H12BNO4S.C14H10BrNO2S.C9H21BO3.C7H4ClNO3.C6H8N2.C4H4BrClO.C4H2Cl2N2.C4H9.C2H7N.CH4NP.CH2O3.CH4.Li.2Na.Pd.H2/c2*38-31(21-13-15-24(16-14-21)37(39)40)35-23-8-6-7-22(17-23)34-30-18-28(32-20-33-30)27-19-36(29-12-5-4-11-26(27)29)43(41,42)25-9-2-1-3-10-25;25-17-7-6-8-18(13-17)28-24-14-22(26-16-27-24)21-15-29(23-12-5-4-11-20(21)23)32(30,31)19-9-2-1-3-10-19;19-18-10-16(20-12-21-18)15-11-22(17-9-5-4-8-14(15)17)25(23,24)13-6-2-1-3-7-13;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;17-15(18)13-10-16(14-9-5-4-8-12(13)14)21(19,20)11-6-2-1-3-7-11;15-13-10-16(14-9-5-4-8-12(13)14)19(17,18)11-6-2-1-3-7-11;1-7(2)11-10(12-8(3)4)13-9(5)6;8-7(10)5-1-3-6(4-2-5)9(11)12;7-5-2-1-3-6(8)4-5;5-3-1-2-4(6)7;5-3-1-4(6)8-2-7-3;1-3-4-2;1-3-2;1-2-3;2-1-4-3;;;;;;/h2*1-20H,(H,35,38)(H,32,33,34);1-16H,25H2,(H,26,27,28);1-12H;4*1-15H;1-10,17-18H;1-10H;7-9H,1-6H3;1-4H;1-4H,7-8H2;1-2H,3H2;1-2H;1,3-4H2,2H3;3H,1-2H3;3H,1H3;1,3H;1H4;;;;;1H/q;;;;;;;;;;;;;;;-1;;;;;+1;;;;/b;;;;;;;;;;;;;2-1+;;;;;;;;;;;
InChIKeyGCEHOGMELKBFOT-SZJJACNUSA-N
XLogP46.82
TPSA838.30 Ų
H-Bond Donors12
H-Bond Acceptors54
Rotatable Bonds53
Heavy Atoms326
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004895.95
LogP ≤ 546.82
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1054

Analyze CID 162077959 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 162077959?
The IUPAC name of CID 162077959 (CID 162077959) is not available.
What is the SMILES notation for CID 162077959?
The canonical SMILES for CID 162077959 is C.CC(C)OB(OC(C)C)OC(C)C.CNC.Clc1cc(Cl)ncn1.Nc1cccc(N)c1.Nc1cccc(Nc2cc(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)ncn2)c1.O=C(Cl)/C=C/CBr.O=C(Cl)c1ccc([N+](=O)[O-])cc1.O=C(Nc1cccc(Nc2cc(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)ncn2)c1)c1ccc([N+](=O)[O-])cc1.O=C(Nc1cccc(Nc2cc(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)ncn2)c1)c1ccc([N+](=O)[O-])cc1.O=COO.O=S(=O)(c1ccccc1)n1cc(-c2cc(Cl)ncn2)c2ccccc21.O=S(=O)(c1ccccc1)n1cc(B(O)O)c2ccccc21.O=S(=O)(c1ccccc1)n1cc(Br)c2ccccc21.[CH2-]CCC.[H]/P=N/C.[H][H].[Li+].[Na].[Na].[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of CID 162077959?
The InChIKey is GCEHOGMELKBFOT-SZJJACNUSA-N. The full InChI is InChI=1S/2C31H22N6O5S.C24H19N5O2S.C18H12ClN3O2S.4C18H15P.C14H12BNO4S.C14H10BrNO2S.C9H21BO3.C7H4ClNO3.C6H8N2.C4H4BrClO.C4H2Cl2N2.C4H9.C2H7N.CH4NP.CH2O3.CH4.Li.2Na.Pd.H2/c2*38-31(21-13-15-24(16-14-21)37(39)40)35-23-8-6-7-22(17-23)34-30-18-28(32-20-33-30)27-19-36(29-12-5-4-11-26(27)29)43(41,42)25-9-2-1-3-10-25;25-17-7-6-8-18(13-17)28-24-14-22(26-16-27-24)21-15-29(23-12-5-4-11-20(21)23)32(30,31)19-9-2-1-3-10-19;19-18-10-16(20-12-21-18)15-11-22(17-9-5-4-8-14(15)17)25(23,24)13-6-2-1-3-7-13;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;17-15(18)13-10-16(14-9-5-4-8-12(13)14)21(19,20)11-6-2-1-3-7-11;15-13-10-16(14-9-5-4-8-12(13)14)19(17,18)11-6-2-1-3-7-11;1-7(2)11-10(12-8(3)4)13-9(5)6;8-7(10)5-1-3-6(4-2-5)9(11)12;7-5-2-1-3-6(8)4-5;5-3-1-2-4(6)7;5-3-1-4(6)8-2-7-3;1-3-4-2;1-3-2;1-2-3;2-1-4-3;;;;;;/h2*1-20H,(H,35,38)(H,32,33,34);1-16H,25H2,(H,26,27,28);1-12H;4*1-15H;1-10,17-18H;1-10H;7-9H,1-6H3;1-4H;1-4H,7-8H2;1-2H,3H2;1-2H;1,3-4H2,2H3;3H,1-2H3;3H,1H3;1,3H;1H4;;;;;1H/q;;;;;;;;;;;;;;;-1;;;;;+1;;;;/b;;;;;;;;;;;;;2-1+;;;;;;;;;;;.
What are the key properties of CID 162077959?
CID 162077959 has a molecular weight of 4895.95 g/mol, XLogP of 46.82, 53 rotatable bonds, 12 hydrogen bond donors, and 54 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162077959 is sourced from PubChem (CID 162077959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).