CID 165036919

C113H153B2Cl2F3N16NaO17S7 — CID 165036919

IUPAC—
SMILESCN1CCOC(C(=O)O)C1.CN1CCOC(c2nc3cc(B4OC(C)(C)C(C)(C)O4)ccc3s2)C1.CN1CCOC(c2nc3cc(Cl)ccc3s2)C1.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(C4CN(C)CCO4)nc3c2)N(C(=O)OC(C)(C)C)C1.C[C@H]1CCC(c2ccc3sc(C4CN(C)CCO4)nc3c2)=NC1.C[C@H]1CC[C@H](c2ccc3sc(C4CN(C)CCO4)nc3c2)NC1.Nc1cc(Cl)ccc1S.[B].[H-].[Na+]
InChIInChI=1S/C23H31N3O3S.C18H25BN2O3S.C18H25N3OS.C18H23N3OS.C12H13ClN2OS.C12H18F3NO5S.C6H6ClNS.C6H11NO3.B.Na.H/c1-15-6-8-18(26(13-15)22(27)29-23(2,3)4)16-7-9-20-17(12-16)24-21(30-20)19-14-25(5)10-11-28-19;1-17(2)18(3,4)24-19(23-17)12-6-7-15-13(10-12)20-16(25-15)14-11-21(5)8-9-22-14;2*1-12-3-5-14(19-10-12)13-4-6-17-15(9-13)20-18(23-17)16-11-21(2)7-8-22-16;1-15-4-5-16-10(7-15)12-14-9-6-8(13)2-3-11(9)17-12;1-8-5-6-9(21-22(18,19)12(13,14)15)16(7-8)10(17)20-11(2,3)4;7-4-1-2-6(9)5(8)3-4;1-7-2-3-10-5(4-7)6(8)9;;;/h7-9,12,15,19H,6,10-11,13-14H2,1-5H3;6-7,10,14H,8-9,11H2,1-5H3;4,6,9,12,14,16,19H,3,5,7-8,10-11H2,1-2H3;4,6,9,12,16H,3,5,7-8,10-11H2,1-2H3;2-3,6,10H,4-5,7H2,1H3;6,8H,5,7H2,1-4H3;1-3,9H,8H2;5H,2-4H2,1H3,(H,8,9);;;/q;;;;;;;;;+1;-1/t15-,19?;;12-,14+,16?;12-,16?;;8-;;;;;/m0.00.0...../s1
InChIKeyZJRJFVUKCGBWIB-WPJDDCABSA-N
MW2404.54 g/mol
LogP18.67
Rot. Bonds12

About CID 165036919

CID 165036919 (PubChem CID 165036919) has the molecular formula C113H153B2Cl2F3N16NaO17S7 and a molecular weight of 2404.54 g/mol.

Molecular Properties

Compound NameCID 165036919
PubChem CID165036919
Molecular FormulaC113H153B2Cl2F3N16NaO17S7
Molecular Weight2404.54 g/mol
Exact Mass2401.91
IUPAC Name—
SMILESCN1CCOC(C(=O)O)C1.CN1CCOC(c2nc3cc(B4OC(C)(C)C(C)(C)O4)ccc3s2)C1.CN1CCOC(c2nc3cc(Cl)ccc3s2)C1.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(C4CN(C)CCO4)nc3c2)N(C(=O)OC(C)(C)C)C1.C[C@H]1CCC(c2ccc3sc(C4CN(C)CCO4)nc3c2)=NC1.C[C@H]1CC[C@H](c2ccc3sc(C4CN(C)CCO4)nc3c2)NC1.Nc1cc(Cl)ccc1S.[B].[H-].[Na+]
InChIInChI=1S/C23H31N3O3S.C18H25BN2O3S.C18H25N3OS.C18H23N3OS.C12H13ClN2OS.C12H18F3NO5S.C6H6ClNS.C6H11NO3.B.Na.H/c1-15-6-8-18(26(13-15)22(27)29-23(2,3)4)16-7-9-20-17(12-16)24-21(30-20)19-14-25(5)10-11-28-19;1-17(2)18(3,4)24-19(23-17)12-6-7-15-13(10-12)20-16(25-15)14-11-21(5)8-9-22-14;2*1-12-3-5-14(19-10-12)13-4-6-17-15(9-13)20-18(23-17)16-11-21(2)7-8-22-16;1-15-4-5-16-10(7-15)12-14-9-6-8(13)2-3-11(9)17-12;1-8-5-6-9(21-22(18,19)12(13,14)15)16(7-8)10(17)20-11(2,3)4;7-4-1-2-6(9)5(8)3-4;1-7-2-3-10-5(4-7)6(8)9;;;/h7-9,12,15,19H,6,10-11,13-14H2,1-5H3;6-7,10,14H,8-9,11H2,1-5H3;4,6,9,12,14,16,19H,3,5,7-8,10-11H2,1-2H3;4,6,9,12,16H,3,5,7-8,10-11H2,1-2H3;2-3,6,10H,4-5,7H2,1H3;6,8H,5,7H2,1-4H3;1-3,9H,8H2;5H,2-4H2,1H3,(H,8,9);;;/q;;;;;;;;;+1;-1/t15-,19?;;12-,14+,16?;12-,16?;;8-;;;;;/m0.00.0...../s1
InChIKeyZJRJFVUKCGBWIB-WPJDDCABSA-N
XLogP18.67
TPSA347.89 Ų
H-Bond Donors4
H-Bond Acceptors36
Rotatable Bonds12
Heavy Atoms161
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002404.54
LogP ≤ 518.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1036

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 165036919?
The IUPAC name of CID 165036919 (CID 165036919) is not available.
What is the SMILES notation for CID 165036919?
The canonical SMILES for CID 165036919 is CN1CCOC(C(=O)O)C1.CN1CCOC(c2nc3cc(B4OC(C)(C)C(C)(C)O4)ccc3s2)C1.CN1CCOC(c2nc3cc(Cl)ccc3s2)C1.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(C4CN(C)CCO4)nc3c2)N(C(=O)OC(C)(C)C)C1.C[C@H]1CCC(c2ccc3sc(C4CN(C)CCO4)nc3c2)=NC1.C[C@H]1CC[C@H](c2ccc3sc(C4CN(C)CCO4)nc3c2)NC1.Nc1cc(Cl)ccc1S.[B].[H-].[Na+].
What is the InChIKey of CID 165036919?
The InChIKey is ZJRJFVUKCGBWIB-WPJDDCABSA-N. The full InChI is InChI=1S/C23H31N3O3S.C18H25BN2O3S.C18H25N3OS.C18H23N3OS.C12H13ClN2OS.C12H18F3NO5S.C6H6ClNS.C6H11NO3.B.Na.H/c1-15-6-8-18(26(13-15)22(27)29-23(2,3)4)16-7-9-20-17(12-16)24-21(30-20)19-14-25(5)10-11-28-19;1-17(2)18(3,4)24-19(23-17)12-6-7-15-13(10-12)20-16(25-15)14-11-21(5)8-9-22-14;2*1-12-3-5-14(19-10-12)13-4-6-17-15(9-13)20-18(23-17)16-11-21(2)7-8-22-16;1-15-4-5-16-10(7-15)12-14-9-6-8(13)2-3-11(9)17-12;1-8-5-6-9(21-22(18,19)12(13,14)15)16(7-8)10(17)20-11(2,3)4;7-4-1-2-6(9)5(8)3-4;1-7-2-3-10-5(4-7)6(8)9;;;/h7-9,12,15,19H,6,10-11,13-14H2,1-5H3;6-7,10,14H,8-9,11H2,1-5H3;4,6,9,12,14,16,19H,3,5,7-8,10-11H2,1-2H3;4,6,9,12,16H,3,5,7-8,10-11H2,1-2H3;2-3,6,10H,4-5,7H2,1H3;6,8H,5,7H2,1-4H3;1-3,9H,8H2;5H,2-4H2,1H3,(H,8,9);;;/q;;;;;;;;;+1;-1/t15-,19?;;12-,14+,16?;12-,16?;;8-;;;;;/m0.00.0...../s1.
What are the key properties of CID 165036919?
CID 165036919 has a molecular weight of 2404.54 g/mol, XLogP of 18.67, 12 rotatable bonds, 4 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165036919 is sourced from PubChem (CID 165036919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).