CID 158491123

C166H215B4Br9Cl7KN50Na4O40PS3 — CID 158491123

IUPAC—
SMILESCB1OB(C)OB(C)O1.CC(=O)Nc1c(Br)cc(C)cc1[N+](=O)[O-].CC(=O)Nc1ccc(C)cc1Br.CC(=O)OC(C)=O.CC(C)(C)OC(=O)N1CCNCC1.CCOC(=O)C(C)=O.CO.CO.Cc1cc(Br)c(N)c([N+](=O)[O-])c1.Cc1cc(Br)c2c(c1)CC(=O)C(=O)N2.Cc1cc(Br)c2nc(Cl)c(Cl)nc2c1.Cc1cc(Br)c2nc(N3CCN(C(=O)OC(C)(C)C)CC3)c(Cl)nc2c1.Cc1cc(Br)c2nc(N3CCN(C(=O)OC(C)(C)C)CC3)c3nnnn3c2c1.Cc1cc(C)c2nc(N3CCN(C(=O)OC(C)(C)C)CC3)c3nnnn3c2c1.Cc1cc(C)c2nc(N3CCN(C)CC3)c3nnnn3c2c1.Cc1cc(C)c2nc(N3CCNCC3)c3nnnn3c2c1.Cc1cc(N)c(N)c(Br)c1.Cc1ccc(N)c(Br)c1.Cl.O=P(Cl)(Cl)Cl.O=S(=O)(O)O.O=S(=O)=S(=O)=O.O=[N+]([O-])O.[B].[C-]#N.[K+].[N-]=[N+]=[N-].[Na+].[Na+].[Na][Na].[OH-]
InChIInChI=1S/C19H25N7O2.C18H22BrClN4O2.C18H22BrN7O2.C15H19N7.C14H17N7.C10H8BrNO2.C9H5BrCl2N2.C9H9BrN2O3.C9H10BrNO.C9H18N2O2.C7H7BrN2O2.C7H9BrN2.C7H8BrN.C5H8O3.C4H6O3.C3H9B3O3.CN.2CH4O.B.Cl3OP.ClH.K.N3.HNO3.4Na.O4S2.H2O4S.H2O/c1-12-10-13(2)15-14(11-12)26-17(21-22-23-26)16(20-15)24-6-8-25(9-7-24)18(27)28-19(3,4)5;1-11-9-12(19)14-13(10-11)21-15(20)16(22-14)23-5-7-24(8-6-23)17(25)26-18(2,3)4;1-11-9-12(19)14-13(10-11)26-16(21-22-23-26)15(20-14)24-5-7-25(8-6-24)17(27)28-18(2,3)4;1-10-8-11(2)13-12(9-10)22-15(17-18-19-22)14(16-13)21-6-4-20(3)5-7-21;1-9-7-10(2)12-11(8-9)21-14(17-18-19-21)13(16-12)20-5-3-15-4-6-20;1-5-2-6-4-8(13)10(14)12-9(6)7(11)3-5;1-4-2-5(10)7-6(3-4)13-8(11)9(12)14-7;1-5-3-7(10)9(11-6(2)13)8(4-5)12(14)15;1-6-3-4-9(8(10)5-6)11-7(2)12;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-4-2-5(8)7(9)6(3-4)10(11)12;1-4-2-5(8)7(10)6(9)3-4;1-5-2-3-7(9)6(8)4-5;1-3-8-5(7)4(2)6;1-3(5)7-4(2)6;1-4-7-5(2)9-6(3)8-4;3*1-2;;1-5(2,3)4;;;1-3-2;2-1(3)4;;;;;1-5(2)6(3)4;1-5(2,3)4;/h10-11H,6-9H2,1-5H3;9-10H,5-8H2,1-4H3;9-10H,5-8H2,1-4H3;8-9H,4-7H2,1-3H3;7-8,15H,3-6H2,1-2H3;2-3H,4H2,1H3,(H,12,14);2-3H,1H3;3-4H,1-2H3,(H,11,13);3-5H,1-2H3,(H,11,12);10H,4-7H2,1-3H3;2-3H,9H2,1H3;2-3H,9-10H2,1H3;2-4H,9H2,1H3;3H2,1-2H3;1-2H3;1-3H3;;2*2H,1H3;;;1H;;;(H,2,3,4);;;;;;(H2,1,2,3,4);1H2/q;;;;;;;;;;;;;;;;-1;;;;;;+1;-1;;;;2*+1;;;/p-1
InChIKeyUDPKBZDYSJERNG-UHFFFAOYSA-M
MW4819.64 g/mol
LogP21.21
Rot. Bonds11

About CID 158491123

CID 158491123 (PubChem CID 158491123) has the molecular formula C166H215B4Br9Cl7KN50Na4O40PS3 and a molecular weight of 4819.64 g/mol.

Molecular Properties

Compound NameCID 158491123
PubChem CID158491123
Molecular FormulaC166H215B4Br9Cl7KN50Na4O40PS3
Molecular Weight4819.64 g/mol
Exact Mass4805.53
IUPAC Name—
SMILESCB1OB(C)OB(C)O1.CC(=O)Nc1c(Br)cc(C)cc1[N+](=O)[O-].CC(=O)Nc1ccc(C)cc1Br.CC(=O)OC(C)=O.CC(C)(C)OC(=O)N1CCNCC1.CCOC(=O)C(C)=O.CO.CO.Cc1cc(Br)c(N)c([N+](=O)[O-])c1.Cc1cc(Br)c2c(c1)CC(=O)C(=O)N2.Cc1cc(Br)c2nc(Cl)c(Cl)nc2c1.Cc1cc(Br)c2nc(N3CCN(C(=O)OC(C)(C)C)CC3)c(Cl)nc2c1.Cc1cc(Br)c2nc(N3CCN(C(=O)OC(C)(C)C)CC3)c3nnnn3c2c1.Cc1cc(C)c2nc(N3CCN(C(=O)OC(C)(C)C)CC3)c3nnnn3c2c1.Cc1cc(C)c2nc(N3CCN(C)CC3)c3nnnn3c2c1.Cc1cc(C)c2nc(N3CCNCC3)c3nnnn3c2c1.Cc1cc(N)c(N)c(Br)c1.Cc1ccc(N)c(Br)c1.Cl.O=P(Cl)(Cl)Cl.O=S(=O)(O)O.O=S(=O)=S(=O)=O.O=[N+]([O-])O.[B].[C-]#N.[K+].[N-]=[N+]=[N-].[Na+].[Na+].[Na][Na].[OH-]
InChIInChI=1S/C19H25N7O2.C18H22BrClN4O2.C18H22BrN7O2.C15H19N7.C14H17N7.C10H8BrNO2.C9H5BrCl2N2.C9H9BrN2O3.C9H10BrNO.C9H18N2O2.C7H7BrN2O2.C7H9BrN2.C7H8BrN.C5H8O3.C4H6O3.C3H9B3O3.CN.2CH4O.B.Cl3OP.ClH.K.N3.HNO3.4Na.O4S2.H2O4S.H2O/c1-12-10-13(2)15-14(11-12)26-17(21-22-23-26)16(20-15)24-6-8-25(9-7-24)18(27)28-19(3,4)5;1-11-9-12(19)14-13(10-11)21-15(20)16(22-14)23-5-7-24(8-6-23)17(25)26-18(2,3)4;1-11-9-12(19)14-13(10-11)26-16(21-22-23-26)15(20-14)24-5-7-25(8-6-24)17(27)28-18(2,3)4;1-10-8-11(2)13-12(9-10)22-15(17-18-19-22)14(16-13)21-6-4-20(3)5-7-21;1-9-7-10(2)12-11(8-9)21-14(17-18-19-21)13(16-12)20-5-3-15-4-6-20;1-5-2-6-4-8(13)10(14)12-9(6)7(11)3-5;1-4-2-5(10)7-6(3-4)13-8(11)9(12)14-7;1-5-3-7(10)9(11-6(2)13)8(4-5)12(14)15;1-6-3-4-9(8(10)5-6)11-7(2)12;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-4-2-5(8)7(9)6(3-4)10(11)12;1-4-2-5(8)7(10)6(9)3-4;1-5-2-3-7(9)6(8)4-5;1-3-8-5(7)4(2)6;1-3(5)7-4(2)6;1-4-7-5(2)9-6(3)8-4;3*1-2;;1-5(2,3)4;;;1-3-2;2-1(3)4;;;;;1-5(2)6(3)4;1-5(2,3)4;/h10-11H,6-9H2,1-5H3;9-10H,5-8H2,1-4H3;9-10H,5-8H2,1-4H3;8-9H,4-7H2,1-3H3;7-8,15H,3-6H2,1-2H3;2-3H,4H2,1H3,(H,12,14);2-3H,1H3;3-4H,1-2H3,(H,11,13);3-5H,1-2H3,(H,11,12);10H,4-7H2,1-3H3;2-3H,9H2,1H3;2-3H,9-10H2,1H3;2-4H,9H2,1H3;3H2,1-2H3;1-2H3;1-3H3;;2*2H,1H3;;;1H;;;(H,2,3,4);;;;;;(H2,1,2,3,4);1H2/q;;;;;;;;;;;;;;;;-1;;;;;;+1;-1;;;;2*+1;;;/p-1
InChIKeyUDPKBZDYSJERNG-UHFFFAOYSA-M
XLogP21.21
TPSA1222.53 Ų
H-Bond Donors14
H-Bond Acceptors74
Rotatable Bonds11
Heavy Atoms285
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004819.64
LogP ≤ 521.21
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1074

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Frequently Asked Questions

What is the IUPAC name of CID 158491123?
The IUPAC name of CID 158491123 (CID 158491123) is not available.
What is the SMILES notation for CID 158491123?
The canonical SMILES for CID 158491123 is CB1OB(C)OB(C)O1.CC(=O)Nc1c(Br)cc(C)cc1[N+](=O)[O-].CC(=O)Nc1ccc(C)cc1Br.CC(=O)OC(C)=O.CC(C)(C)OC(=O)N1CCNCC1.CCOC(=O)C(C)=O.CO.CO.Cc1cc(Br)c(N)c([N+](=O)[O-])c1.Cc1cc(Br)c2c(c1)CC(=O)C(=O)N2.Cc1cc(Br)c2nc(Cl)c(Cl)nc2c1.Cc1cc(Br)c2nc(N3CCN(C(=O)OC(C)(C)C)CC3)c(Cl)nc2c1.Cc1cc(Br)c2nc(N3CCN(C(=O)OC(C)(C)C)CC3)c3nnnn3c2c1.Cc1cc(C)c2nc(N3CCN(C(=O)OC(C)(C)C)CC3)c3nnnn3c2c1.Cc1cc(C)c2nc(N3CCN(C)CC3)c3nnnn3c2c1.Cc1cc(C)c2nc(N3CCNCC3)c3nnnn3c2c1.Cc1cc(N)c(N)c(Br)c1.Cc1ccc(N)c(Br)c1.Cl.O=P(Cl)(Cl)Cl.O=S(=O)(O)O.O=S(=O)=S(=O)=O.O=[N+]([O-])O.[B].[C-]#N.[K+].[N-]=[N+]=[N-].[Na+].[Na+].[Na][Na].[OH-].
What is the InChIKey of CID 158491123?
The InChIKey is UDPKBZDYSJERNG-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H25N7O2.C18H22BrClN4O2.C18H22BrN7O2.C15H19N7.C14H17N7.C10H8BrNO2.C9H5BrCl2N2.C9H9BrN2O3.C9H10BrNO.C9H18N2O2.C7H7BrN2O2.C7H9BrN2.C7H8BrN.C5H8O3.C4H6O3.C3H9B3O3.CN.2CH4O.B.Cl3OP.ClH.K.N3.HNO3.4Na.O4S2.H2O4S.H2O/c1-12-10-13(2)15-14(11-12)26-17(21-22-23-26)16(20-15)24-6-8-25(9-7-24)18(27)28-19(3,4)5;1-11-9-12(19)14-13(10-11)21-15(20)16(22-14)23-5-7-24(8-6-23)17(25)26-18(2,3)4;1-11-9-12(19)14-13(10-11)26-16(21-22-23-26)15(20-14)24-5-7-25(8-6-24)17(27)28-18(2,3)4;1-10-8-11(2)13-12(9-10)22-15(17-18-19-22)14(16-13)21-6-4-20(3)5-7-21;1-9-7-10(2)12-11(8-9)21-14(17-18-19-21)13(16-12)20-5-3-15-4-6-20;1-5-2-6-4-8(13)10(14)12-9(6)7(11)3-5;1-4-2-5(10)7-6(3-4)13-8(11)9(12)14-7;1-5-3-7(10)9(11-6(2)13)8(4-5)12(14)15;1-6-3-4-9(8(10)5-6)11-7(2)12;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-4-2-5(8)7(9)6(3-4)10(11)12;1-4-2-5(8)7(10)6(9)3-4;1-5-2-3-7(9)6(8)4-5;1-3-8-5(7)4(2)6;1-3(5)7-4(2)6;1-4-7-5(2)9-6(3)8-4;3*1-2;;1-5(2,3)4;;;1-3-2;2-1(3)4;;;;;1-5(2)6(3)4;1-5(2,3)4;/h10-11H,6-9H2,1-5H3;9-10H,5-8H2,1-4H3;9-10H,5-8H2,1-4H3;8-9H,4-7H2,1-3H3;7-8,15H,3-6H2,1-2H3;2-3H,4H2,1H3,(H,12,14);2-3H,1H3;3-4H,1-2H3,(H,11,13);3-5H,1-2H3,(H,11,12);10H,4-7H2,1-3H3;2-3H,9H2,1H3;2-3H,9-10H2,1H3;2-4H,9H2,1H3;3H2,1-2H3;1-2H3;1-3H3;;2*2H,1H3;;;1H;;;(H,2,3,4);;;;;;(H2,1,2,3,4);1H2/q;;;;;;;;;;;;;;;;-1;;;;;;+1;-1;;;;2*+1;;;/p-1.
What are the key properties of CID 158491123?
CID 158491123 has a molecular weight of 4819.64 g/mol, XLogP of 21.21, 11 rotatable bonds, 14 hydrogen bond donors, and 74 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158491123 is sourced from PubChem (CID 158491123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).