CID 157083154

C109H156B3BrClF9N14O29S3-2 — CID 157083154

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)N1CCCC(=O)C1.CC(C)(C)OC(=O)N1CCCC(c2cccc(NC(=O)Nc3ccccc3)n2)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/C22H28N4O3.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/h4-7,10-13,16H,8-9,14-15H2,1-3H3,(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
InChIKeyDTYYDJPQHGDHNG-UHFFFAOYSA-L
MW2541.49 g/mol
LogP20.46
Rot. Bonds11

About CID 157083154

CID 157083154 (PubChem CID 157083154) has the molecular formula C109H156B3BrClF9N14O29S3-2 and a molecular weight of 2541.49 g/mol.

Molecular Properties

Compound NameCID 157083154
PubChem CID157083154
Molecular FormulaC109H156B3BrClF9N14O29S3-2
Molecular Weight2541.49 g/mol
Exact Mass2538.93
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)N1CCCC(=O)C1.CC(C)(C)OC(=O)N1CCCC(c2cccc(NC(=O)Nc3ccccc3)n2)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/C22H28N4O3.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/h4-7,10-13,16H,8-9,14-15H2,1-3H3,(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
InChIKeyDTYYDJPQHGDHNG-UHFFFAOYSA-L
XLogP20.46
TPSA587.77 Ų
H-Bond Donors8
H-Bond Acceptors35
Rotatable Bonds11
Heavy Atoms169
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002541.49
LogP ≤ 520.46
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 157083154?
The IUPAC name of CID 157083154 (CID 157083154) is not available.
What is the SMILES notation for CID 157083154?
The canonical SMILES for CID 157083154 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)N1CCCC(=O)C1.CC(C)(C)OC(=O)N1CCCC(c2cccc(NC(=O)Nc3ccccc3)n2)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 157083154?
The InChIKey is DTYYDJPQHGDHNG-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H28N4O3.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/h4-7,10-13,16H,8-9,14-15H2,1-3H3,(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 157083154?
CID 157083154 has a molecular weight of 2541.49 g/mol, XLogP of 20.46, 11 rotatable bonds, 8 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157083154 is sourced from PubChem (CID 157083154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).