CID 159160765

C133H179B3BrClF9N21O29S3-2 — CID 159160765

IUPAC—
SMILESCC(C)(C)OC(=O)N1CCC=C(B2CC(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=C(Nc1ccccc1)Nc1cccc(C2CCCN(c3ncnc4[nH]ccc34)C2)n1.O=S([O-])C(F)(F)F.O=S([O-])C(F)(F)F.[B][B]
InChIInChI=1S/C23H23N7O.C22H26N4O3.C17H30BNO3.C17H22N2O4.C11H16F3NO5S.C10H17NO3.C7H6BrNO2.C6H4ClN3.C6H7N.2C6H14O2.2CHF3O2S.B2/c31-23(27-17-7-2-1-3-8-17)29-20-10-4-9-19(28-20)16-6-5-13-30(14-16)22-18-11-12-24-21(18)25-15-26-22;1-22(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;1-15(2,3)21-14(20)19-10-8-9-13(11-19)18-12-16(4,5)17(6,7)22-18;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;1-10(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/h1-4,7-12,15-16H,5-6,13-14H2,(H,24,25,26)(H2,27,28,29,31);4-7,9-13H,8,14-15H2,1-3H3,(H2,23,24,25,27);9H,8,10-12H2,1-7H3;5,7-9H,6,10-11H2,1-4H3;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
InChIKeyPCZLQVHVGFMMIO-UHFFFAOYSA-L
MW2950.99 g/mol
LogP25.48
Rot. Bonds15

About CID 159160765

CID 159160765 (PubChem CID 159160765) has the molecular formula C133H179B3BrClF9N21O29S3-2 and a molecular weight of 2950.99 g/mol.

Molecular Properties

Compound NameCID 159160765
PubChem CID159160765
Molecular FormulaC133H179B3BrClF9N21O29S3-2
Molecular Weight2950.99 g/mol
Exact Mass2948.14
IUPAC Name—
SMILESCC(C)(C)OC(=O)N1CCC=C(B2CC(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=C(Nc1ccccc1)Nc1cccc(C2CCCN(c3ncnc4[nH]ccc34)C2)n1.O=S([O-])C(F)(F)F.O=S([O-])C(F)(F)F.[B][B]
InChIInChI=1S/C23H23N7O.C22H26N4O3.C17H30BNO3.C17H22N2O4.C11H16F3NO5S.C10H17NO3.C7H6BrNO2.C6H4ClN3.C6H7N.2C6H14O2.2CHF3O2S.B2/c31-23(27-17-7-2-1-3-8-17)29-20-10-4-9-19(28-20)16-6-5-13-30(14-16)22-18-11-12-24-21(18)25-15-26-22;1-22(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;1-15(2,3)21-14(20)19-10-8-9-13(11-19)18-12-16(4,5)17(6,7)22-18;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;1-10(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/h1-4,7-12,15-16H,5-6,13-14H2,(H,24,25,26)(H2,27,28,29,31);4-7,9-13H,8,14-15H2,1-3H3,(H2,23,24,25,27);9H,8,10-12H2,1-7H3;5,7-9H,6,10-11H2,1-4H3;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
InChIKeyPCZLQVHVGFMMIO-UHFFFAOYSA-L
XLogP25.48
TPSA677.37 Ų
H-Bond Donors11
H-Bond Acceptors39
Rotatable Bonds15
Heavy Atoms200
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002950.99
LogP ≤ 525.48
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1039

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 159160765?
The IUPAC name of CID 159160765 (CID 159160765) is not available.
What is the SMILES notation for CID 159160765?
The canonical SMILES for CID 159160765 is CC(C)(C)OC(=O)N1CCC=C(B2CC(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=C(Nc1ccccc1)Nc1cccc(C2CCCN(c3ncnc4[nH]ccc34)C2)n1.O=S([O-])C(F)(F)F.O=S([O-])C(F)(F)F.[B][B].
What is the InChIKey of CID 159160765?
The InChIKey is PCZLQVHVGFMMIO-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H23N7O.C22H26N4O3.C17H30BNO3.C17H22N2O4.C11H16F3NO5S.C10H17NO3.C7H6BrNO2.C6H4ClN3.C6H7N.2C6H14O2.2CHF3O2S.B2/c31-23(27-17-7-2-1-3-8-17)29-20-10-4-9-19(28-20)16-6-5-13-30(14-16)22-18-11-12-24-21(18)25-15-26-22;1-22(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;1-15(2,3)21-14(20)19-10-8-9-13(11-19)18-12-16(4,5)17(6,7)22-18;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;1-10(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/h1-4,7-12,15-16H,5-6,13-14H2,(H,24,25,26)(H2,27,28,29,31);4-7,9-13H,8,14-15H2,1-3H3,(H2,23,24,25,27);9H,8,10-12H2,1-7H3;5,7-9H,6,10-11H2,1-4H3;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 159160765?
CID 159160765 has a molecular weight of 2950.99 g/mol, XLogP of 25.48, 15 rotatable bonds, 11 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159160765 is sourced from PubChem (CID 159160765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).