CID 157322641

C129H155B4Cl8F11KN43Na4O27PS2 — CID 157322641

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.CO.Cc1cc(N)c(N)cc1F.Cc1cc(N)c([N+](=O)[O-])cc1F.Cc1cc(N)ccc1F.Cc1cc2c(cc1F)NC(=O)C(=O)C2.Cc1cc2c(cc1F)nc(N1CCN(C)CC1)c1nnnn12.Cc1cc2c(cc1F)nc(N1CCNCC1)c1nnnn12.Cc1cc2nc(Cl)c(Cl)nc2cc1F.Cl.Cl.O=P(Cl)(Cl)Cl.O=S(=O)=S(=O)=O.O=[N+]([O-])O.[B].[C-]#N.[K+].[N-]=[N+]=[N-].[Na+].[Na+].[Na][Na].[OH-]
InChIInChI=1S/C14H17BClFN4O.C14H17BFN7O.C14H16FN7.C13H14FN7.C10H8FNO2.C9H5Cl2FN2.C9H9FN2O3.C9H10FNO.C7H7FN2O2.C7H9FN2.C7H8FN.C5H13BN2O.C5H8O3.C4H6O3.CN.CH4O.B.Cl3OP.2ClH.K.N3.HNO3.4Na.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;1-9-7-12-11(8-10(9)15)16-13(14-17-18-19-22(12)14)21-5-3-20(2)4-6-21;1-8-6-11-10(7-9(8)14)16-12(13-17-18-19-21(11)13)20-4-2-15-3-5-20;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;2*1-2;;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;7-8H,3-6H2,1-2H3;6-7,15H,2-5H2,1H3;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;;2H,1H3;;;2*1H;;;(H,2,3,4);;;;;;1H2/q;;;;;;;;;;;;;;-1;;;;;;+1;-1;;;;2*+1;;/p-1
InChIKeyIZAZXQWESXOEJT-UHFFFAOYSA-M
MW3501.95 g/mol
LogP8.50
Rot. Bonds13

About CID 157322641

CID 157322641 (PubChem CID 157322641) has the molecular formula C129H155B4Cl8F11KN43Na4O27PS2 and a molecular weight of 3501.95 g/mol.

Molecular Properties

Compound NameCID 157322641
PubChem CID157322641
Molecular FormulaC129H155B4Cl8F11KN43Na4O27PS2
Molecular Weight3501.95 g/mol
Exact Mass3496.82
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.CO.Cc1cc(N)c(N)cc1F.Cc1cc(N)c([N+](=O)[O-])cc1F.Cc1cc(N)ccc1F.Cc1cc2c(cc1F)NC(=O)C(=O)C2.Cc1cc2c(cc1F)nc(N1CCN(C)CC1)c1nnnn12.Cc1cc2c(cc1F)nc(N1CCNCC1)c1nnnn12.Cc1cc2nc(Cl)c(Cl)nc2cc1F.Cl.Cl.O=P(Cl)(Cl)Cl.O=S(=O)=S(=O)=O.O=[N+]([O-])O.[B].[C-]#N.[K+].[N-]=[N+]=[N-].[Na+].[Na+].[Na][Na].[OH-]
InChIInChI=1S/C14H17BClFN4O.C14H17BFN7O.C14H16FN7.C13H14FN7.C10H8FNO2.C9H5Cl2FN2.C9H9FN2O3.C9H10FNO.C7H7FN2O2.C7H9FN2.C7H8FN.C5H13BN2O.C5H8O3.C4H6O3.CN.CH4O.B.Cl3OP.2ClH.K.N3.HNO3.4Na.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;1-9-7-12-11(8-10(9)15)16-13(14-17-18-19-22(12)14)21-5-3-20(2)4-6-21;1-8-6-11-10(7-9(8)14)16-12(13-17-18-19-21(11)13)20-4-2-15-3-5-20;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;2*1-2;;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;7-8H,3-6H2,1-2H3;6-7,15H,2-5H2,1H3;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;;2H,1H3;;;2*1H;;;(H,2,3,4);;;;;;1H2/q;;;;;;;;;;;;;;-1;;;;;;+1;-1;;;;2*+1;;/p-1
InChIKeyIZAZXQWESXOEJT-UHFFFAOYSA-M
XLogP8.50
TPSA993.05 Ų
H-Bond Donors14
H-Bond Acceptors60
Rotatable Bonds13
Heavy Atoms230
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003501.95
LogP ≤ 58.50
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1060

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': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157322641?
The IUPAC name of CID 157322641 (CID 157322641) is not available.
What is the SMILES notation for CID 157322641?
The canonical SMILES for CID 157322641 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.CO.Cc1cc(N)c(N)cc1F.Cc1cc(N)c([N+](=O)[O-])cc1F.Cc1cc(N)ccc1F.Cc1cc2c(cc1F)NC(=O)C(=O)C2.Cc1cc2c(cc1F)nc(N1CCN(C)CC1)c1nnnn12.Cc1cc2c(cc1F)nc(N1CCNCC1)c1nnnn12.Cc1cc2nc(Cl)c(Cl)nc2cc1F.Cl.Cl.O=P(Cl)(Cl)Cl.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 157322641?
The InChIKey is IZAZXQWESXOEJT-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H17BClFN4O.C14H17BFN7O.C14H16FN7.C13H14FN7.C10H8FNO2.C9H5Cl2FN2.C9H9FN2O3.C9H10FNO.C7H7FN2O2.C7H9FN2.C7H8FN.C5H13BN2O.C5H8O3.C4H6O3.CN.CH4O.B.Cl3OP.2ClH.K.N3.HNO3.4Na.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;1-9-7-12-11(8-10(9)15)16-13(14-17-18-19-22(12)14)21-5-3-20(2)4-6-21;1-8-6-11-10(7-9(8)14)16-12(13-17-18-19-21(11)13)20-4-2-15-3-5-20;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;2*1-2;;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;7-8H,3-6H2,1-2H3;6-7,15H,2-5H2,1H3;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;;2H,1H3;;;2*1H;;;(H,2,3,4);;;;;;1H2/q;;;;;;;;;;;;;;-1;;;;;;+1;-1;;;;2*+1;;/p-1.
What are the key properties of CID 157322641?
CID 157322641 has a molecular weight of 3501.95 g/mol, XLogP of 8.50, 13 rotatable bonds, 14 hydrogen bond donors, and 60 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157322641 is sourced from PubChem (CID 157322641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).