CID 159900088

C119H134B3BrF9N15O25S3 — CID 159900088

IUPAC—
SMILESCC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.CC(=O)N1CC=C(OS(=O)(=O)C(F)(F)F)CC1.CC(=O)N1CC=C(c2cccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)CC1.CC(=O)N1CCC(=O)CC1.CC(=O)N1CCC(c2cccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)CC1.CC(C)(O)C(C)(C)O.CC(C)(O)C(C)(C)O.O=C(c1ccc(Oc2ncccc2Br)cc1)c1nc2ccccc2[nH]1.O=S(=O)(N(c1ccccc1)S(=O)(=O)C(F)(F)F)C(F)(F)F.[B][B]
InChIInChI=1S/C26H24N4O3.C26H22N4O3.C19H12BrN3O2.C13H22BNO3.C8H5F6NO4S2.C8H10F3NO4S.C7H11NO2.2C6H14O2.B2/c2*1-17(31)30-15-12-18(13-16-30)21-5-4-14-27-26(21)33-20-10-8-19(9-11-20)24(32)25-28-22-6-2-3-7-23(22)29-25;20-14-4-3-11-21-19(14)25-13-9-7-12(8-10-13)17(24)18-22-15-5-1-2-6-16(15)23-18;1-10(16)15-8-6-11(7-9-15)14-17-12(2,3)13(4,5)18-14;9-7(10,11)20(16,17)15(6-4-2-1-3-5-6)21(18,19)8(12,13)14;1-6(13)12-4-2-7(3-5-12)16-17(14,15)8(9,10)11;1-6(9)8-4-2-7(10)3-5-8;2*1-5(2,7)6(3,4)8;1-2/h2-11,14,18H,12-13,15-16H2,1H3,(H,28,29);2-12,14H,13,15-16H2,1H3,(H,28,29);1-11H,(H,22,23);6H,7-9H2,1-5H3;1-5H;2H,3-5H2,1H3;2-5H2,1H3;2*7-8H,1-4H3;
InChIKeyUGSYDNOQAQRACH-UHFFFAOYSA-N
MW2553.98 g/mol
LogP19.54
Rot. Bonds22

About CID 159900088

CID 159900088 (PubChem CID 159900088) has the molecular formula C119H134B3BrF9N15O25S3 and a molecular weight of 2553.98 g/mol.

Molecular Properties

Compound NameCID 159900088
PubChem CID159900088
Molecular FormulaC119H134B3BrF9N15O25S3
Molecular Weight2553.98 g/mol
Exact Mass2551.82
IUPAC Name—
SMILESCC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.CC(=O)N1CC=C(OS(=O)(=O)C(F)(F)F)CC1.CC(=O)N1CC=C(c2cccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)CC1.CC(=O)N1CCC(=O)CC1.CC(=O)N1CCC(c2cccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)CC1.CC(C)(O)C(C)(C)O.CC(C)(O)C(C)(C)O.O=C(c1ccc(Oc2ncccc2Br)cc1)c1nc2ccccc2[nH]1.O=S(=O)(N(c1ccccc1)S(=O)(=O)C(F)(F)F)C(F)(F)F.[B][B]
InChIInChI=1S/C26H24N4O3.C26H22N4O3.C19H12BrN3O2.C13H22BNO3.C8H5F6NO4S2.C8H10F3NO4S.C7H11NO2.2C6H14O2.B2/c2*1-17(31)30-15-12-18(13-16-30)21-5-4-14-27-26(21)33-20-10-8-19(9-11-20)24(32)25-28-22-6-2-3-7-23(22)29-25;20-14-4-3-11-21-19(14)25-13-9-7-12(8-10-13)17(24)18-22-15-5-1-2-6-16(15)23-18;1-10(16)15-8-6-11(7-9-15)14-17-12(2,3)13(4,5)18-14;9-7(10,11)20(16,17)15(6-4-2-1-3-5-6)21(18,19)8(12,13)14;1-6(13)12-4-2-7(3-5-12)16-17(14,15)8(9,10)11;1-6(9)8-4-2-7(10)3-5-8;2*1-5(2,7)6(3,4)8;1-2/h2-11,14,18H,12-13,15-16H2,1H3,(H,28,29);2-12,14H,13,15-16H2,1H3,(H,28,29);1-11H,(H,22,23);6H,7-9H2,1-5H3;1-5H;2H,3-5H2,1H3;2-5H2,1H3;2*7-8H,1-4H3;
InChIKeyUGSYDNOQAQRACH-UHFFFAOYSA-N
XLogP19.54
TPSA536.50 Ų
H-Bond Donors7
H-Bond Acceptors31
Rotatable Bonds22
Heavy Atoms175
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002553.98
LogP ≤ 519.54
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 159900088?
The IUPAC name of CID 159900088 (CID 159900088) is not available.
What is the SMILES notation for CID 159900088?
The canonical SMILES for CID 159900088 is CC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.CC(=O)N1CC=C(OS(=O)(=O)C(F)(F)F)CC1.CC(=O)N1CC=C(c2cccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)CC1.CC(=O)N1CCC(=O)CC1.CC(=O)N1CCC(c2cccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)CC1.CC(C)(O)C(C)(C)O.CC(C)(O)C(C)(C)O.O=C(c1ccc(Oc2ncccc2Br)cc1)c1nc2ccccc2[nH]1.O=S(=O)(N(c1ccccc1)S(=O)(=O)C(F)(F)F)C(F)(F)F.[B][B].
What is the InChIKey of CID 159900088?
The InChIKey is UGSYDNOQAQRACH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O3.C26H22N4O3.C19H12BrN3O2.C13H22BNO3.C8H5F6NO4S2.C8H10F3NO4S.C7H11NO2.2C6H14O2.B2/c2*1-17(31)30-15-12-18(13-16-30)21-5-4-14-27-26(21)33-20-10-8-19(9-11-20)24(32)25-28-22-6-2-3-7-23(22)29-25;20-14-4-3-11-21-19(14)25-13-9-7-12(8-10-13)17(24)18-22-15-5-1-2-6-16(15)23-18;1-10(16)15-8-6-11(7-9-15)14-17-12(2,3)13(4,5)18-14;9-7(10,11)20(16,17)15(6-4-2-1-3-5-6)21(18,19)8(12,13)14;1-6(13)12-4-2-7(3-5-12)16-17(14,15)8(9,10)11;1-6(9)8-4-2-7(10)3-5-8;2*1-5(2,7)6(3,4)8;1-2/h2-11,14,18H,12-13,15-16H2,1H3,(H,28,29);2-12,14H,13,15-16H2,1H3,(H,28,29);1-11H,(H,22,23);6H,7-9H2,1-5H3;1-5H;2H,3-5H2,1H3;2-5H2,1H3;2*7-8H,1-4H3;.
What are the key properties of CID 159900088?
CID 159900088 has a molecular weight of 2553.98 g/mol, XLogP of 19.54, 22 rotatable bonds, 7 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159900088 is sourced from PubChem (CID 159900088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).