CID 164959940

C125H176B2Cl2F3N16NaO11S7 — CID 164959940

IUPAC—
SMILESCN1CCC(C)(C(=O)O)CC1.CN1CCC(C)(c2nc3cc(B4OC(C)(C)C(C)(C)O4)ccc3s2)CC1.CN1CCC(C)(c2nc3cc(Cl)ccc3s2)CC1.C[C@H]1CC=C(OS(=O)(=O)C(F)(F)F)N(C(=O)OC(C)(C)C)C1.C[C@H]1CC=C(c2ccc3sc(C4(C)CCN(C)CC4)nc3c2)N(C(=O)OC(C)(C)C)C1.C[C@H]1CCC(c2ccc3sc(C4(C)CCN(C)CC4)nc3c2)=NC1.C[C@H]1CC[C@H](c2ccc3sc(C4(C)CCN(C)CC4)nc3c2)NC1.Nc1cc(Cl)ccc1S.[B-].[Na+]
InChIInChI=1S/C25H35N3O2S.C20H29BN2O2S.C20H29N3S.C20H27N3S.C14H17ClN2S.C12H18F3NO5S.C8H15NO2.C6H6ClNS.B.Na/c1-17-7-9-20(28(16-17)23(29)30-24(2,3)4)18-8-10-21-19(15-18)26-22(31-21)25(5)11-13-27(6)14-12-25;1-18(2)19(3,4)25-21(24-18)14-7-8-16-15(13-14)22-17(26-16)20(5)9-11-23(6)12-10-20;2*1-14-4-6-16(21-13-14)15-5-7-18-17(12-15)22-19(24-18)20(2)8-10-23(3)11-9-20;1-14(5-7-17(2)8-6-14)13-16-11-9-10(15)3-4-12(11)18-13;1-8-5-6-9(21-22(18,19)12(13,14)15)16(7-8)10(17)20-11(2,3)4;1-8(7(10)11)3-5-9(2)6-4-8;7-4-1-2-6(9)5(8)3-4;;/h8-10,15,17H,7,11-14,16H2,1-6H3;7-8,13H,9-12H2,1-6H3;5,7,12,14,16,21H,4,6,8-11,13H2,1-3H3;5,7,12,14H,4,6,8-11,13H2,1-3H3;3-4,9H,5-8H2,1-2H3;6,8H,5,7H2,1-4H3;3-6H2,1-2H3,(H,10,11);1-3,9H,8H2;;/q;;;;;;;;-1;+1/t17-;;14-,16+;14-;;8-;;;;/m0.00.0..../s1
InChIKeyPLUSBDTWFLCFQU-PVPJTHJYSA-N
MW2475.87 g/mol
LogP24.86
Rot. Bonds12

About CID 164959940

CID 164959940 (PubChem CID 164959940) has the molecular formula C125H176B2Cl2F3N16NaO11S7 and a molecular weight of 2475.87 g/mol.

Molecular Properties

Compound NameCID 164959940
PubChem CID164959940
Molecular FormulaC125H176B2Cl2F3N16NaO11S7
Molecular Weight2475.87 g/mol
Exact Mass2473.12
IUPAC Name—
SMILESCN1CCC(C)(C(=O)O)CC1.CN1CCC(C)(c2nc3cc(B4OC(C)(C)C(C)(C)O4)ccc3s2)CC1.CN1CCC(C)(c2nc3cc(Cl)ccc3s2)CC1.C[C@H]1CC=C(OS(=O)(=O)C(F)(F)F)N(C(=O)OC(C)(C)C)C1.C[C@H]1CC=C(c2ccc3sc(C4(C)CCN(C)CC4)nc3c2)N(C(=O)OC(C)(C)C)C1.C[C@H]1CCC(c2ccc3sc(C4(C)CCN(C)CC4)nc3c2)=NC1.C[C@H]1CC[C@H](c2ccc3sc(C4(C)CCN(C)CC4)nc3c2)NC1.Nc1cc(Cl)ccc1S.[B-].[Na+]
InChIInChI=1S/C25H35N3O2S.C20H29BN2O2S.C20H29N3S.C20H27N3S.C14H17ClN2S.C12H18F3NO5S.C8H15NO2.C6H6ClNS.B.Na/c1-17-7-9-20(28(16-17)23(29)30-24(2,3)4)18-8-10-21-19(15-18)26-22(31-21)25(5)11-13-27(6)14-12-25;1-18(2)19(3,4)25-21(24-18)14-7-8-16-15(13-14)22-17(26-16)20(5)9-11-23(6)12-10-20;2*1-14-4-6-16(21-13-14)15-5-7-18-17(12-15)22-19(24-18)20(2)8-10-23(3)11-9-20;1-14(5-7-17(2)8-6-14)13-16-11-9-10(15)3-4-12(11)18-13;1-8-5-6-9(21-22(18,19)12(13,14)15)16(7-8)10(17)20-11(2,3)4;1-8(7(10)11)3-5-9(2)6-4-8;7-4-1-2-6(9)5(8)3-4;;/h8-10,15,17H,7,11-14,16H2,1-6H3;7-8,13H,9-12H2,1-6H3;5,7,12,14,16,21H,4,6,8-11,13H2,1-3H3;5,7,12,14H,4,6,8-11,13H2,1-3H3;3-4,9H,5-8H2,1-2H3;6,8H,5,7H2,1-4H3;3-6H2,1-2H3,(H,10,11);1-3,9H,8H2;;/q;;;;;;;;-1;+1/t17-;;14-,16+;14-;;8-;;;;/m0.00.0..../s1
InChIKeyPLUSBDTWFLCFQU-PVPJTHJYSA-N
XLogP24.86
TPSA292.51 Ų
H-Bond Donors4
H-Bond Acceptors30
Rotatable Bonds12
Heavy Atoms167
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002475.87
LogP ≤ 524.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 164959940?
The IUPAC name of CID 164959940 (CID 164959940) is not available.
What is the SMILES notation for CID 164959940?
The canonical SMILES for CID 164959940 is CN1CCC(C)(C(=O)O)CC1.CN1CCC(C)(c2nc3cc(B4OC(C)(C)C(C)(C)O4)ccc3s2)CC1.CN1CCC(C)(c2nc3cc(Cl)ccc3s2)CC1.C[C@H]1CC=C(OS(=O)(=O)C(F)(F)F)N(C(=O)OC(C)(C)C)C1.C[C@H]1CC=C(c2ccc3sc(C4(C)CCN(C)CC4)nc3c2)N(C(=O)OC(C)(C)C)C1.C[C@H]1CCC(c2ccc3sc(C4(C)CCN(C)CC4)nc3c2)=NC1.C[C@H]1CC[C@H](c2ccc3sc(C4(C)CCN(C)CC4)nc3c2)NC1.Nc1cc(Cl)ccc1S.[B-].[Na+].
What is the InChIKey of CID 164959940?
The InChIKey is PLUSBDTWFLCFQU-PVPJTHJYSA-N. The full InChI is InChI=1S/C25H35N3O2S.C20H29BN2O2S.C20H29N3S.C20H27N3S.C14H17ClN2S.C12H18F3NO5S.C8H15NO2.C6H6ClNS.B.Na/c1-17-7-9-20(28(16-17)23(29)30-24(2,3)4)18-8-10-21-19(15-18)26-22(31-21)25(5)11-13-27(6)14-12-25;1-18(2)19(3,4)25-21(24-18)14-7-8-16-15(13-14)22-17(26-16)20(5)9-11-23(6)12-10-20;2*1-14-4-6-16(21-13-14)15-5-7-18-17(12-15)22-19(24-18)20(2)8-10-23(3)11-9-20;1-14(5-7-17(2)8-6-14)13-16-11-9-10(15)3-4-12(11)18-13;1-8-5-6-9(21-22(18,19)12(13,14)15)16(7-8)10(17)20-11(2,3)4;1-8(7(10)11)3-5-9(2)6-4-8;7-4-1-2-6(9)5(8)3-4;;/h8-10,15,17H,7,11-14,16H2,1-6H3;7-8,13H,9-12H2,1-6H3;5,7,12,14,16,21H,4,6,8-11,13H2,1-3H3;5,7,12,14H,4,6,8-11,13H2,1-3H3;3-4,9H,5-8H2,1-2H3;6,8H,5,7H2,1-4H3;3-6H2,1-2H3,(H,10,11);1-3,9H,8H2;;/q;;;;;;;;-1;+1/t17-;;14-,16+;14-;;8-;;;;/m0.00.0..../s1.
What are the key properties of CID 164959940?
CID 164959940 has a molecular weight of 2475.87 g/mol, XLogP of 24.86, 12 rotatable bonds, 4 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164959940 is sourced from PubChem (CID 164959940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).