CID 162220128

C100H120B3Cl7F9KN28Na3O26PS2 — CID 162220128

IUPAC—
SMILESCB(O)N1CCN(c2nc3cc(F)c(C)cc3n3nnnc23)CC1.CB(O)N1CCN(c2nc3cc(F)c(C)cc3nc2Cl)CC1.CB(O)N1CCNCC1.CC(=O)Nc1cc(C)c(F)cc1[N+](=O)[O-].CC(=O)Nc1ccc(F)c(C)c1.CC(=O)OC(C)=O.CCOC(=O)C(C)=O.Cc1cc(N)c(N)cc1F.Cc1cc(N)c([N+](=O)[O-])cc1F.Cc1cc(N)ccc1F.Cc1cc2c(cc1F)NC(=O)C(=O)C2.Cc1cc2nc(Cl)c(Cl)nc2cc1F.Cl.O=P(Cl)(Cl)Cl.O=S(=O)=S(=O)=O.O=[N+]([O-])O.[K+].[N-]=[N+]=[N-].[Na+].[Na][Na].[OH-]
InChIInChI=1S/C14H17BClFN4O.C14H17BFN7O.C10H8FNO2.C9H5Cl2FN2.C9H9FN2O3.C9H10FNO.C7H7FN2O2.C7H9FN2.C7H8FN.C5H13BN2O.C5H8O3.C4H6O3.Cl3OP.ClH.K.N3.HNO3.3Na.O4S2.H2O/c1-9-7-11-12(8-10(9)17)19-14(13(16)18-11)20-3-5-21(6-4-20)15(2)22;1-9-7-12-11(8-10(9)16)17-13(14-18-19-20-23(12)14)21-3-5-22(6-4-21)15(2)24;1-5-2-6-3-9(13)10(14)12-8(6)4-7(5)11;1-4-2-6-7(3-5(4)12)14-9(11)8(10)13-6;1-5-3-8(11-6(2)13)9(12(14)15)4-7(5)10;1-6-5-8(11-7(2)12)3-4-9(6)10;1-4-2-6(9)7(10(11)12)3-5(4)8;1-4-2-6(9)7(10)3-5(4)8;1-5-4-6(9)2-3-7(5)8;1-6(9)8-4-2-7-3-5-8;1-3-8-5(7)4(2)6;1-3(5)7-4(2)6;1-5(2,3)4;;;1-3-2;2-1(3)4;;;;1-5(2)6(3)4;/h7-8,22H,3-6H2,1-2H3;7-8,24H,3-6H2,1-2H3;2,4H,3H2,1H3,(H,12,14);2-3H,1H3;3-4H,1-2H3,(H,11,13);3-5H,1-2H3,(H,11,12);2-3H,9H2,1H3;2-3H,9-10H2,1H3;2-4H,9H2,1H3;7,9H,2-5H2,1H3;3H2,1-2H3;1-2H3;;1H;;;(H,2,3,4);;;;;1H2/q;;;;;;;;;;;;;;+1;-1;;;;+1;;/p-1
InChIKeyDDDVCAAILKKRHO-UHFFFAOYSA-M
MW2784.99 g/mol
LogP10.35
Rot. Bonds11

About CID 162220128

CID 162220128 (PubChem CID 162220128) has the molecular formula C100H120B3Cl7F9KN28Na3O26PS2 and a molecular weight of 2784.99 g/mol.

Molecular Properties

Compound NameCID 162220128
PubChem CID162220128
Molecular FormulaC100H120B3Cl7F9KN28Na3O26PS2
Molecular Weight2784.99 g/mol
Exact Mass2780.54
IUPAC Name—
SMILESCB(O)N1CCN(c2nc3cc(F)c(C)cc3n3nnnc23)CC1.CB(O)N1CCN(c2nc3cc(F)c(C)cc3nc2Cl)CC1.CB(O)N1CCNCC1.CC(=O)Nc1cc(C)c(F)cc1[N+](=O)[O-].CC(=O)Nc1ccc(F)c(C)c1.CC(=O)OC(C)=O.CCOC(=O)C(C)=O.Cc1cc(N)c(N)cc1F.Cc1cc(N)c([N+](=O)[O-])cc1F.Cc1cc(N)ccc1F.Cc1cc2c(cc1F)NC(=O)C(=O)C2.Cc1cc2nc(Cl)c(Cl)nc2cc1F.Cl.O=P(Cl)(Cl)Cl.O=S(=O)=S(=O)=O.O=[N+]([O-])O.[K+].[N-]=[N+]=[N-].[Na+].[Na][Na].[OH-]
InChIInChI=1S/C14H17BClFN4O.C14H17BFN7O.C10H8FNO2.C9H5Cl2FN2.C9H9FN2O3.C9H10FNO.C7H7FN2O2.C7H9FN2.C7H8FN.C5H13BN2O.C5H8O3.C4H6O3.Cl3OP.ClH.K.N3.HNO3.3Na.O4S2.H2O/c1-9-7-11-12(8-10(9)17)19-14(13(16)18-11)20-3-5-21(6-4-20)15(2)22;1-9-7-12-11(8-10(9)16)17-13(14-18-19-20-23(12)14)21-3-5-22(6-4-21)15(2)24;1-5-2-6-3-9(13)10(14)12-8(6)4-7(5)11;1-4-2-6-7(3-5(4)12)14-9(11)8(10)13-6;1-5-3-8(11-6(2)13)9(12(14)15)4-7(5)10;1-6-5-8(11-7(2)12)3-4-9(6)10;1-4-2-6(9)7(10(11)12)3-5(4)8;1-4-2-6(9)7(10)3-5(4)8;1-5-4-6(9)2-3-7(5)8;1-6(9)8-4-2-7-3-5-8;1-3-8-5(7)4(2)6;1-3(5)7-4(2)6;1-5(2,3)4;;;1-3-2;2-1(3)4;;;;1-5(2)6(3)4;/h7-8,22H,3-6H2,1-2H3;7-8,24H,3-6H2,1-2H3;2,4H,3H2,1H3,(H,12,14);2-3H,1H3;3-4H,1-2H3,(H,11,13);3-5H,1-2H3,(H,11,12);2-3H,9H2,1H3;2-3H,9-10H2,1H3;2-4H,9H2,1H3;7,9H,2-5H2,1H3;3H2,1-2H3;1-2H3;;1H;;;(H,2,3,4);;;;;1H2/q;;;;;;;;;;;;;;+1;-1;;;;+1;;/p-1
InChIKeyDDDVCAAILKKRHO-UHFFFAOYSA-M
XLogP10.35
TPSA815.34 Ų
H-Bond Donors12
H-Bond Acceptors44
Rotatable Bonds11
Heavy Atoms180
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002784.99
LogP ≤ 510.35
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1044

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 162220128?
The IUPAC name of CID 162220128 (CID 162220128) is not available.
What is the SMILES notation for CID 162220128?
The canonical SMILES for CID 162220128 is CB(O)N1CCN(c2nc3cc(F)c(C)cc3n3nnnc23)CC1.CB(O)N1CCN(c2nc3cc(F)c(C)cc3nc2Cl)CC1.CB(O)N1CCNCC1.CC(=O)Nc1cc(C)c(F)cc1[N+](=O)[O-].CC(=O)Nc1ccc(F)c(C)c1.CC(=O)OC(C)=O.CCOC(=O)C(C)=O.Cc1cc(N)c(N)cc1F.Cc1cc(N)c([N+](=O)[O-])cc1F.Cc1cc(N)ccc1F.Cc1cc2c(cc1F)NC(=O)C(=O)C2.Cc1cc2nc(Cl)c(Cl)nc2cc1F.Cl.O=P(Cl)(Cl)Cl.O=S(=O)=S(=O)=O.O=[N+]([O-])O.[K+].[N-]=[N+]=[N-].[Na+].[Na][Na].[OH-].
What is the InChIKey of CID 162220128?
The InChIKey is DDDVCAAILKKRHO-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H17BClFN4O.C14H17BFN7O.C10H8FNO2.C9H5Cl2FN2.C9H9FN2O3.C9H10FNO.C7H7FN2O2.C7H9FN2.C7H8FN.C5H13BN2O.C5H8O3.C4H6O3.Cl3OP.ClH.K.N3.HNO3.3Na.O4S2.H2O/c1-9-7-11-12(8-10(9)17)19-14(13(16)18-11)20-3-5-21(6-4-20)15(2)22;1-9-7-12-11(8-10(9)16)17-13(14-18-19-20-23(12)14)21-3-5-22(6-4-21)15(2)24;1-5-2-6-3-9(13)10(14)12-8(6)4-7(5)11;1-4-2-6-7(3-5(4)12)14-9(11)8(10)13-6;1-5-3-8(11-6(2)13)9(12(14)15)4-7(5)10;1-6-5-8(11-7(2)12)3-4-9(6)10;1-4-2-6(9)7(10(11)12)3-5(4)8;1-4-2-6(9)7(10)3-5(4)8;1-5-4-6(9)2-3-7(5)8;1-6(9)8-4-2-7-3-5-8;1-3-8-5(7)4(2)6;1-3(5)7-4(2)6;1-5(2,3)4;;;1-3-2;2-1(3)4;;;;1-5(2)6(3)4;/h7-8,22H,3-6H2,1-2H3;7-8,24H,3-6H2,1-2H3;2,4H,3H2,1H3,(H,12,14);2-3H,1H3;3-4H,1-2H3,(H,11,13);3-5H,1-2H3,(H,11,12);2-3H,9H2,1H3;2-3H,9-10H2,1H3;2-4H,9H2,1H3;7,9H,2-5H2,1H3;3H2,1-2H3;1-2H3;;1H;;;(H,2,3,4);;;;;1H2/q;;;;;;;;;;;;;;+1;-1;;;;+1;;/p-1.
What are the key properties of CID 162220128?
CID 162220128 has a molecular weight of 2784.99 g/mol, XLogP of 10.35, 11 rotatable bonds, 12 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162220128 is sourced from PubChem (CID 162220128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).