CID 158421554

C109H154B3BrClF9N14O29S3-2 — CID 158421554

IUPAC—
SMILESCC(C)(C)OC(=O)N1CCC=C(B2OC(C)(C)C(C)(C)O2)C1.CC(C)(C)OC(=O)N1CCC=C(OS(=O)(=O)C(F)(F)F)C1.CC(C)(C)OC(=O)N1CCC=C(c2cccc(NC(=O)Nc3ccccc3)n2)C1.CC(C)(C)OC(=O)N1CCCC(=O)C1.CC(C)(O)C(C)(C)O.CC(C)(O)C(C)(C)O.COC(=O)c1cccc(Br)n1.COC(=O)c1cccc(C2=CCCN(C(=O)OC(C)(C)C)C2)n1.Clc1ncnc2[nH]ccc12.Nc1ccccc1.O=S([O-])C(F)(F)F.O=S([O-])C(F)(F)F.[B][B]
InChIInChI=1S/C22H26N4O3.C17H22N2O4.C16H28BNO4.C11H16F3NO5S.C10H17NO3.C7H6BrNO2.C6H4ClN3.C6H7N.2C6H14O2.2CHF3O2S.B2/c1-22(2,3)29-21(28)26-14-8-9-16(15-26)18-12-7-13-19(24-18)25-20(27)23-17-10-5-4-6-11-17;1-17(2,3)23-16(21)19-10-6-7-12(11-19)13-8-5-9-14(18-13)15(20)22-4;1-14(2,3)20-13(19)18-10-8-9-12(11-18)17-21-15(4,5)16(6,7)22-17;1-10(2,3)19-9(16)15-6-4-5-8(7-15)20-21(17,18)11(12,13)14;1-10(2,3)14-9(13)11-6-4-5-8(12)7-11;1-11-7(10)5-3-2-4-6(8)9-5;7-5-4-1-2-8-6(4)10-3-9-5;7-6-4-2-1-3-5-6;2*1-5(2,7)6(3,4)8;2*2-1(3,4)7(5)6;1-2/h4-7,9-13H,8,14-15H2,1-3H3,(H2,23,24,25,27);5,7-9H,6,10-11H2,1-4H3;9H,8,10-11H2,1-7H3;5H,4,6-7H2,1-3H3;4-7H2,1-3H3;2-4H,1H3;1-3H,(H,8,9,10);1-5H,7H2;2*7-8H,1-4H3;2*(H,5,6);/p-2
InChIKeySLUYVHJAGBODBG-UHFFFAOYSA-L
MW2539.48 g/mol
LogP20.37
Rot. Bonds11

About CID 158421554

CID 158421554 (PubChem CID 158421554) has the molecular formula C109H154B3BrClF9N14O29S3-2 and a molecular weight of 2539.48 g/mol.

Molecular Properties

Compound NameCID 158421554
PubChem CID158421554
Molecular FormulaC109H154B3BrClF9N14O29S3-2
Molecular Weight2539.48 g/mol
Exact Mass2536.92
IUPAC Name—
SMILESCC(C)(C)OC(=O)N1CCC=C(B2OC(C)(C)C(C)(C)O2)C1.CC(C)(C)OC(=O)N1CCC=C(OS(=O)(=O)C(F)(F)F)C1.CC(C)(C)OC(=O)N1CCC=C(c2cccc(NC(=O)Nc3ccccc3)n2)C1.CC(C)(C)OC(=O)N1CCCC(=O)C1.CC(C)(O)C(C)(C)O.CC(C)(O)C(C)(C)O.COC(=O)c1cccc(Br)n1.COC(=O)c1cccc(C2=CCCN(C(=O)OC(C)(C)C)C2)n1.Clc1ncnc2[nH]ccc12.Nc1ccccc1.O=S([O-])C(F)(F)F.O=S([O-])C(F)(F)F.[B][B]
InChIInChI=1S/C22H26N4O3.C17H22N2O4.C16H28BNO4.C11H16F3NO5S.C10H17NO3.C7H6BrNO2.C6H4ClN3.C6H7N.2C6H14O2.2CHF3O2S.B2/c1-22(2,3)29-21(28)26-14-8-9-16(15-26)18-12-7-13-19(24-18)25-20(27)23-17-10-5-4-6-11-17;1-17(2,3)23-16(21)19-10-6-7-12(11-19)13-8-5-9-14(18-13)15(20)22-4;1-14(2,3)20-13(19)18-10-8-9-12(11-18)17-21-15(4,5)16(6,7)22-17;1-10(2,3)19-9(16)15-6-4-5-8(7-15)20-21(17,18)11(12,13)14;1-10(2,3)14-9(13)11-6-4-5-8(12)7-11;1-11-7(10)5-3-2-4-6(8)9-5;7-5-4-1-2-8-6(4)10-3-9-5;7-6-4-2-1-3-5-6;2*1-5(2,7)6(3,4)8;2*2-1(3,4)7(5)6;1-2/h4-7,9-13H,8,14-15H2,1-3H3,(H2,23,24,25,27);5,7-9H,6,10-11H2,1-4H3;9H,8,10-11H2,1-7H3;5H,4,6-7H2,1-3H3;4-7H2,1-3H3;2-4H,1H3;1-3H,(H,8,9,10);1-5H,7H2;2*7-8H,1-4H3;2*(H,5,6);/p-2
InChIKeySLUYVHJAGBODBG-UHFFFAOYSA-L
XLogP20.37
TPSA587.77 Ų
H-Bond Donors8
H-Bond Acceptors35
Rotatable Bonds11
Heavy Atoms169
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002539.48
LogP ≤ 520.37
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158421554?
The IUPAC name of CID 158421554 (CID 158421554) is not available.
What is the SMILES notation for CID 158421554?
The canonical SMILES for CID 158421554 is CC(C)(C)OC(=O)N1CCC=C(B2OC(C)(C)C(C)(C)O2)C1.CC(C)(C)OC(=O)N1CCC=C(OS(=O)(=O)C(F)(F)F)C1.CC(C)(C)OC(=O)N1CCC=C(c2cccc(NC(=O)Nc3ccccc3)n2)C1.CC(C)(C)OC(=O)N1CCCC(=O)C1.CC(C)(O)C(C)(C)O.CC(C)(O)C(C)(C)O.COC(=O)c1cccc(Br)n1.COC(=O)c1cccc(C2=CCCN(C(=O)OC(C)(C)C)C2)n1.Clc1ncnc2[nH]ccc12.Nc1ccccc1.O=S([O-])C(F)(F)F.O=S([O-])C(F)(F)F.[B][B].
What is the InChIKey of CID 158421554?
The InChIKey is SLUYVHJAGBODBG-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H26N4O3.C17H22N2O4.C16H28BNO4.C11H16F3NO5S.C10H17NO3.C7H6BrNO2.C6H4ClN3.C6H7N.2C6H14O2.2CHF3O2S.B2/c1-22(2,3)29-21(28)26-14-8-9-16(15-26)18-12-7-13-19(24-18)25-20(27)23-17-10-5-4-6-11-17;1-17(2,3)23-16(21)19-10-6-7-12(11-19)13-8-5-9-14(18-13)15(20)22-4;1-14(2,3)20-13(19)18-10-8-9-12(11-18)17-21-15(4,5)16(6,7)22-17;1-10(2,3)19-9(16)15-6-4-5-8(7-15)20-21(17,18)11(12,13)14;1-10(2,3)14-9(13)11-6-4-5-8(12)7-11;1-11-7(10)5-3-2-4-6(8)9-5;7-5-4-1-2-8-6(4)10-3-9-5;7-6-4-2-1-3-5-6;2*1-5(2,7)6(3,4)8;2*2-1(3,4)7(5)6;1-2/h4-7,9-13H,8,14-15H2,1-3H3,(H2,23,24,25,27);5,7-9H,6,10-11H2,1-4H3;9H,8,10-11H2,1-7H3;5H,4,6-7H2,1-3H3;4-7H2,1-3H3;2-4H,1H3;1-3H,(H,8,9,10);1-5H,7H2;2*7-8H,1-4H3;2*(H,5,6);/p-2.
What are the key properties of CID 158421554?
CID 158421554 has a molecular weight of 2539.48 g/mol, XLogP of 20.37, 11 rotatable bonds, 8 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158421554 is sourced from PubChem (CID 158421554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).