CID 161045036

C219H178BFN3O21S15 — CID 161045036

IUPAC—
SMILESCOc1ccc(CC(=O)c2ccc(-c3ccsc3)s2)cc1.Cc1ccc(CC(=O)c2ccc(-c3ccc(O)cc3)s2)cc1.Cc1ccc(CC(=O)c2ccc(-c3ccc(O)cc3)s2)cc1.Cc1ccc(CC(=O)c2ccc(-c3ccncc3)s2)cc1.Cc1cccc(CC(=O)c2ccc(-c3ccc(O)cc3)s2)c1.Cc1cccc(CC(=O)c2ccc(-c3ccc4[nH]ccc4c3)s2)c1.Cc1cccc(CC(=O)c2ccc(-c3cccc(O)c3)s2)c1.Cc1cccc(CC(=O)c2ccc(-c3cccc(O[B]O)c3)s2)c1.Cc1cccc(CC(=O)c2ccc(-c3ccncc3)s2)c1.Cc1cccc(CC(=O)c2ccc(-c3ccsc3)s2)c1.O=C(Cc1ccccc1F)c1ccc(-c2cccc(O)c2)s1.O=C(Oc1ccccc1)c1ccc(-c2ccsc2)s1
InChIInChI=1S/C21H17NOS.C19H16BO3S.4C19H16O2S.C18H13FO2S.2C18H15NOS.C17H14O2S2.C17H14OS2.C15H10O2S2/c1-14-3-2-4-15(11-14)12-19(23)21-8-7-20(24-21)17-5-6-18-16(13-17)9-10-22-18;1-13-4-2-5-14(10-13)11-17(21)19-9-8-18(24-19)15-6-3-7-16(12-15)23-20-22;2*1-13-2-4-14(5-3-13)12-17(21)19-11-10-18(22-19)15-6-8-16(20)9-7-15;1-13-4-2-5-14(10-13)11-17(21)19-9-8-18(22-19)15-6-3-7-16(20)12-15;1-13-3-2-4-14(11-13)12-17(21)19-10-9-18(22-19)15-5-7-16(20)8-6-15;19-15-7-2-1-4-12(15)11-16(21)18-9-8-17(22-18)13-5-3-6-14(20)10-13;1-13-2-4-14(5-3-13)12-16(20)18-7-6-17(21-18)15-8-10-19-11-9-15;1-13-3-2-4-14(11-13)12-16(20)18-6-5-17(21-18)15-7-9-19-10-8-15;1-19-14-4-2-12(3-5-14)10-15(18)17-7-6-16(21-17)13-8-9-20-11-13;1-12-3-2-4-13(9-12)10-15(18)17-6-5-16(20-17)14-7-8-19-11-14;16-15(17-12-4-2-1-3-5-12)14-7-6-13(19-14)11-8-9-18-10-11/h2-11,13,22H,12H2,1H3;2-10,12,22H,11H2,1H3;2*2-11,20H,12H2,1H3;2-10,12,20H,11H2,1H3;2-11,20H,12H2,1H3;1-10,20H,11H2;2*2-11H,12H2,1H3;2-9,11H,10H2,1H3;2-9,11H,10H2,1H3;1-10H
InChIKeyGAKRVNAULNKPKR-UHFFFAOYSA-N
MW3698.65 g/mol
LogP57.69
Rot. Bonds50

About CID 161045036

CID 161045036 (PubChem CID 161045036) has the molecular formula C219H178BFN3O21S15 and a molecular weight of 3698.65 g/mol.

Molecular Properties

Compound NameCID 161045036
PubChem CID161045036
Molecular FormulaC219H178BFN3O21S15
Molecular Weight3698.65 g/mol
Exact Mass3694.88
IUPAC Name—
SMILESCOc1ccc(CC(=O)c2ccc(-c3ccsc3)s2)cc1.Cc1ccc(CC(=O)c2ccc(-c3ccc(O)cc3)s2)cc1.Cc1ccc(CC(=O)c2ccc(-c3ccc(O)cc3)s2)cc1.Cc1ccc(CC(=O)c2ccc(-c3ccncc3)s2)cc1.Cc1cccc(CC(=O)c2ccc(-c3ccc(O)cc3)s2)c1.Cc1cccc(CC(=O)c2ccc(-c3ccc4[nH]ccc4c3)s2)c1.Cc1cccc(CC(=O)c2ccc(-c3cccc(O)c3)s2)c1.Cc1cccc(CC(=O)c2ccc(-c3cccc(O[B]O)c3)s2)c1.Cc1cccc(CC(=O)c2ccc(-c3ccncc3)s2)c1.Cc1cccc(CC(=O)c2ccc(-c3ccsc3)s2)c1.O=C(Cc1ccccc1F)c1ccc(-c2cccc(O)c2)s1.O=C(Oc1ccccc1)c1ccc(-c2ccsc2)s1
InChIInChI=1S/C21H17NOS.C19H16BO3S.4C19H16O2S.C18H13FO2S.2C18H15NOS.C17H14O2S2.C17H14OS2.C15H10O2S2/c1-14-3-2-4-15(11-14)12-19(23)21-8-7-20(24-21)17-5-6-18-16(13-17)9-10-22-18;1-13-4-2-5-14(10-13)11-17(21)19-9-8-18(24-19)15-6-3-7-16(12-15)23-20-22;2*1-13-2-4-14(5-3-13)12-17(21)19-11-10-18(22-19)15-6-8-16(20)9-7-15;1-13-4-2-5-14(10-13)11-17(21)19-9-8-18(22-19)15-6-3-7-16(20)12-15;1-13-3-2-4-14(11-13)12-17(21)19-10-9-18(22-19)15-5-7-16(20)8-6-15;19-15-7-2-1-4-12(15)11-16(21)18-9-8-17(22-18)13-5-3-6-14(20)10-13;1-13-2-4-14(5-3-13)12-16(20)18-7-6-17(21-18)15-8-10-19-11-9-15;1-13-3-2-4-14(11-13)12-16(20)18-6-5-17(21-18)15-7-9-19-10-8-15;1-19-14-4-2-12(3-5-14)10-15(18)17-7-6-16(21-17)13-8-9-20-11-13;1-12-3-2-4-13(9-12)10-15(18)17-6-5-16(20-17)14-7-8-19-11-14;16-15(17-12-4-2-1-3-5-12)14-7-6-13(19-14)11-8-9-18-10-11/h2-11,13,22H,12H2,1H3;2-10,12,22H,11H2,1H3;2*2-11,20H,12H2,1H3;2-10,12,20H,11H2,1H3;2-11,20H,12H2,1H3;1-10,20H,11H2;2*2-11H,12H2,1H3;2-9,11H,10H2,1H3;2-9,11H,10H2,1H3;1-10H
InChIKeyGAKRVNAULNKPKR-UHFFFAOYSA-N
XLogP57.69
TPSA395.48 Ų
H-Bond Donors7
H-Bond Acceptors38
Rotatable Bonds50
Heavy Atoms260
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003698.65
LogP ≤ 557.69
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 161045036?
The IUPAC name of CID 161045036 (CID 161045036) is not available.
What is the SMILES notation for CID 161045036?
The canonical SMILES for CID 161045036 is COc1ccc(CC(=O)c2ccc(-c3ccsc3)s2)cc1.Cc1ccc(CC(=O)c2ccc(-c3ccc(O)cc3)s2)cc1.Cc1ccc(CC(=O)c2ccc(-c3ccc(O)cc3)s2)cc1.Cc1ccc(CC(=O)c2ccc(-c3ccncc3)s2)cc1.Cc1cccc(CC(=O)c2ccc(-c3ccc(O)cc3)s2)c1.Cc1cccc(CC(=O)c2ccc(-c3ccc4[nH]ccc4c3)s2)c1.Cc1cccc(CC(=O)c2ccc(-c3cccc(O)c3)s2)c1.Cc1cccc(CC(=O)c2ccc(-c3cccc(O[B]O)c3)s2)c1.Cc1cccc(CC(=O)c2ccc(-c3ccncc3)s2)c1.Cc1cccc(CC(=O)c2ccc(-c3ccsc3)s2)c1.O=C(Cc1ccccc1F)c1ccc(-c2cccc(O)c2)s1.O=C(Oc1ccccc1)c1ccc(-c2ccsc2)s1.
What is the InChIKey of CID 161045036?
The InChIKey is GAKRVNAULNKPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NOS.C19H16BO3S.4C19H16O2S.C18H13FO2S.2C18H15NOS.C17H14O2S2.C17H14OS2.C15H10O2S2/c1-14-3-2-4-15(11-14)12-19(23)21-8-7-20(24-21)17-5-6-18-16(13-17)9-10-22-18;1-13-4-2-5-14(10-13)11-17(21)19-9-8-18(24-19)15-6-3-7-16(12-15)23-20-22;2*1-13-2-4-14(5-3-13)12-17(21)19-11-10-18(22-19)15-6-8-16(20)9-7-15;1-13-4-2-5-14(10-13)11-17(21)19-9-8-18(22-19)15-6-3-7-16(20)12-15;1-13-3-2-4-14(11-13)12-17(21)19-10-9-18(22-19)15-5-7-16(20)8-6-15;19-15-7-2-1-4-12(15)11-16(21)18-9-8-17(22-18)13-5-3-6-14(20)10-13;1-13-2-4-14(5-3-13)12-16(20)18-7-6-17(21-18)15-8-10-19-11-9-15;1-13-3-2-4-14(11-13)12-16(20)18-6-5-17(21-18)15-7-9-19-10-8-15;1-19-14-4-2-12(3-5-14)10-15(18)17-7-6-16(21-17)13-8-9-20-11-13;1-12-3-2-4-13(9-12)10-15(18)17-6-5-16(20-17)14-7-8-19-11-14;16-15(17-12-4-2-1-3-5-12)14-7-6-13(19-14)11-8-9-18-10-11/h2-11,13,22H,12H2,1H3;2-10,12,22H,11H2,1H3;2*2-11,20H,12H2,1H3;2-10,12,20H,11H2,1H3;2-11,20H,12H2,1H3;1-10,20H,11H2;2*2-11H,12H2,1H3;2-9,11H,10H2,1H3;2-9,11H,10H2,1H3;1-10H.
What are the key properties of CID 161045036?
CID 161045036 has a molecular weight of 3698.65 g/mol, XLogP of 57.69, 50 rotatable bonds, 7 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161045036 is sourced from PubChem (CID 161045036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).