CID 159591921

C66H70B3Cl5F20N32Na2O5- — CID 159591921

IUPAC—
SMILESC1CNCC[N-]1.CB(O)N1CCN(c2nc3cc(C(F)(F)F)c(F)cc3nc2NN)CC1.CB=O.CN1CCN(c2nc3cc(C(F)(F)F)c(F)cc3n3nnnc23)CC1.CO.Cl.Cl.Fc1cc2c(cc1C(F)(F)F)nc(N1CCNCC1)c1nnnn12.Fc1cc2nc(Cl)c(Cl)nc2cc1C(F)(F)F.NN.NNc1nc2cc(F)c(C(F)(F)F)cc2nc1Cl.O=N[O-].[B].[C-]#N.[Na+].[Na+]
InChIInChI=1S/C14H17BF4N6O.C14H13F4N7.C13H11F4N7.C9H2Cl2F4N2.C9H5ClF4N4.C4H9N2.CH3BO.CN.CH4O.B.2ClH.H4N2.HNO2.2Na/c1-15(26)25-4-2-24(3-5-25)13-12(23-20)21-11-7-9(16)8(14(17,18)19)6-10(11)22-13;1-23-2-4-24(5-3-23)12-13-20-21-22-25(13)11-7-9(15)8(14(16,17)18)6-10(11)19-12;14-8-6-10-9(5-7(8)13(15,16)17)19-11(12-20-21-22-24(10)12)23-3-1-18-2-4-23;10-7-8(11)17-6-2-4(12)3(9(13,14)15)1-5(6)16-7;10-7-8(18-15)17-6-2-4(11)3(9(12,13)14)1-5(6)16-7;1-2-6-4-3-5-1;1-2-3;2*1-2;;;;1-2;2-1-3;;/h6-7,26H,2-5,20H2,1H3,(H,21,23);6-7H,2-5H2,1H3;5-6,18H,1-4H2;1-2H;1-2H,15H2,(H,17,18);5H,1-4H2;1H3;;2H,1H3;;2*1H;1-2H2;(H,2,3);;/q;;;;;-1;;-1;;;;;;;2*+1/p-1
InChIKeyBTYRTHVCOJCOJB-UHFFFAOYSA-M
MW2027.15 g/mol
LogP4.24
Rot. Bonds6

About CID 159591921

CID 159591921 (PubChem CID 159591921) has the molecular formula C66H70B3Cl5F20N32Na2O5- and a molecular weight of 2027.15 g/mol.

Molecular Properties

Compound NameCID 159591921
PubChem CID159591921
Molecular FormulaC66H70B3Cl5F20N32Na2O5-
Molecular Weight2027.15 g/mol
Exact Mass2024.44
IUPAC Name—
SMILESC1CNCC[N-]1.CB(O)N1CCN(c2nc3cc(C(F)(F)F)c(F)cc3nc2NN)CC1.CB=O.CN1CCN(c2nc3cc(C(F)(F)F)c(F)cc3n3nnnc23)CC1.CO.Cl.Cl.Fc1cc2c(cc1C(F)(F)F)nc(N1CCNCC1)c1nnnn12.Fc1cc2nc(Cl)c(Cl)nc2cc1C(F)(F)F.NN.NNc1nc2cc(F)c(C(F)(F)F)cc2nc1Cl.O=N[O-].[B].[C-]#N.[Na+].[Na+]
InChIInChI=1S/C14H17BF4N6O.C14H13F4N7.C13H11F4N7.C9H2Cl2F4N2.C9H5ClF4N4.C4H9N2.CH3BO.CN.CH4O.B.2ClH.H4N2.HNO2.2Na/c1-15(26)25-4-2-24(3-5-25)13-12(23-20)21-11-7-9(16)8(14(17,18)19)6-10(11)22-13;1-23-2-4-24(5-3-23)12-13-20-21-22-25(13)11-7-9(15)8(14(16,17)18)6-10(11)19-12;14-8-6-10-9(5-7(8)13(15,16)17)19-11(12-20-21-22-24(10)12)23-3-1-18-2-4-23;10-7-8(11)17-6-2-4(12)3(9(13,14)15)1-5(6)16-7;10-7-8(18-15)17-6-2-4(11)3(9(12,13)14)1-5(6)16-7;1-2-6-4-3-5-1;1-2-3;2*1-2;;;;1-2;2-1-3;;/h6-7,26H,2-5,20H2,1H3,(H,21,23);6-7H,2-5H2,1H3;5-6,18H,1-4H2;1-2H;1-2H,15H2,(H,17,18);5H,1-4H2;1H3;;2H,1H3;;2*1H;1-2H2;(H,2,3);;/q;;;;;-1;;-1;;;;;;;2*+1/p-1
InChIKeyBTYRTHVCOJCOJB-UHFFFAOYSA-M
XLogP4.24
TPSA505.59 Ų
H-Bond Donors10
H-Bond Acceptors36
Rotatable Bonds6
Heavy Atoms133
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002027.15
LogP ≤ 54.24
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159591921?
The IUPAC name of CID 159591921 (CID 159591921) is not available.
What is the SMILES notation for CID 159591921?
The canonical SMILES for CID 159591921 is C1CNCC[N-]1.CB(O)N1CCN(c2nc3cc(C(F)(F)F)c(F)cc3nc2NN)CC1.CB=O.CN1CCN(c2nc3cc(C(F)(F)F)c(F)cc3n3nnnc23)CC1.CO.Cl.Cl.Fc1cc2c(cc1C(F)(F)F)nc(N1CCNCC1)c1nnnn12.Fc1cc2nc(Cl)c(Cl)nc2cc1C(F)(F)F.NN.NNc1nc2cc(F)c(C(F)(F)F)cc2nc1Cl.O=N[O-].[B].[C-]#N.[Na+].[Na+].
What is the InChIKey of CID 159591921?
The InChIKey is BTYRTHVCOJCOJB-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H17BF4N6O.C14H13F4N7.C13H11F4N7.C9H2Cl2F4N2.C9H5ClF4N4.C4H9N2.CH3BO.CN.CH4O.B.2ClH.H4N2.HNO2.2Na/c1-15(26)25-4-2-24(3-5-25)13-12(23-20)21-11-7-9(16)8(14(17,18)19)6-10(11)22-13;1-23-2-4-24(5-3-23)12-13-20-21-22-25(13)11-7-9(15)8(14(16,17)18)6-10(11)19-12;14-8-6-10-9(5-7(8)13(15,16)17)19-11(12-20-21-22-24(10)12)23-3-1-18-2-4-23;10-7-8(11)17-6-2-4(12)3(9(13,14)15)1-5(6)16-7;10-7-8(18-15)17-6-2-4(11)3(9(12,13)14)1-5(6)16-7;1-2-6-4-3-5-1;1-2-3;2*1-2;;;;1-2;2-1-3;;/h6-7,26H,2-5,20H2,1H3,(H,21,23);6-7H,2-5H2,1H3;5-6,18H,1-4H2;1-2H;1-2H,15H2,(H,17,18);5H,1-4H2;1H3;;2H,1H3;;2*1H;1-2H2;(H,2,3);;/q;;;;;-1;;-1;;;;;;;2*+1/p-1.
What are the key properties of CID 159591921?
CID 159591921 has a molecular weight of 2027.15 g/mol, XLogP of 4.24, 6 rotatable bonds, 10 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159591921 is sourced from PubChem (CID 159591921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).