CID 158471083

C122H89BCl5N9O36PS8 — CID 158471083

About CID 158471083

CID 158471083 (PubChem CID 158471083) has the molecular formula C122H89BCl5N9O36PS8 and a molecular weight of 2732.67 g/mol.

Molecular Properties

• Compound Name: CID 158471083
• PubChem CID: 158471083
• Molecular Formula: C122H89BCl5N9O36PS8
• Molecular Weight: 2732.67 g/mol
• Exact Mass: 2728.14
• IUPAC Name: —
• SMILES: CCOC(=O)c1ccc(C2=Nc3ccsc3Oc3ccccc32)cc1.CCOC(=O)c1ccc(O[B]O)cc1.COC(=O)c1cc([N+](=O)[O-])c(Cl)s1.COC(=O)c1cc([N+](=O)[O-])c(Oc2ccccc2C(=O)OC)s1.COC(=O)c1cc2c(s1)Oc1ccccc1C(=O)N2.COC(=O)c1ccccc1O.ClC1=Nc2ccsc2Oc2ccccc21.O=C(NO)c1ccc(C2=Nc3ccsc3Oc3ccccc32)cc1.O=C(O)c1cc2c(s1)Oc1ccccc1C(=O)N2.O=C1Nc2ccsc2Oc2ccccc21.O=P(Cl)(Cl)Cl
• InChI: InChI=1S/C20H15NO3S.C18H12N2O3S.C14H11NO7S.C13H9NO4S.C12H7NO4S.C11H6ClNOS.C11H7NO2S.C9H10BO4.C8H8O3.C6H4ClNO4S.Cl3OP/c1-2-23-19(22)14-9-7-13(8-10-14)18-15-5-3-4-6-17(15)24-20-16(21-18)11-12-25-20;21-17(20-22)12-7-5-11(6-8-12)16-13-3-1-2-4-15(13)23-18-14(19-16)9-10-24-18;1-20-12(16)8-5-3-4-6-10(8)22-14-9(15(18)19)7-11(23-14)13(17)21-2;1-17-12(16)10-6-8-13(19-10)18-9-5-3-2-4-7(9)11(15)14-8;14-10-6-3-1-2-4-8(6)17-12-7(13-10)5-9(18-12)11(15)16;12-10-7-3-1-2-4-9(7)14-11-8(13-10)5-6-15-11;13-10-7-3-1-2-4-9(7)14-11-8(12-10)5-6-15-11;1-2-13-9(11)7-3-5-8(6-4-7)14-10-12;1-11-8(10)6-4-2-3-5-7(6)9;1-12-6(9)4-2-3(8(10)11)5(7)13-4;1-5(2,3)4/h3-12H,2H2,1H3;1-10,22H,(H,20,21);3-7H,1-2H3;2-6H,1H3,(H,14,15);1-5H,(H,13,14)(H,15,16);1-6H;1-6H,(H,12,13);3-6,12H,2H2,1H3;2-5,9H,1H3;2H,1H3
• InChIKey: MSZZTWBZXPYNKT-UHFFFAOYSA-N
• XLogP: 32.19
• TPSA: 612.76 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 46
• Rotatable Bonds: 19
• Heavy Atoms: 182
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2732.67
LogP ≤ 5	32.19
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	46

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 158471083?

The IUPAC name of CID 158471083 (CID 158471083) is not available.

What is the SMILES notation for CID 158471083?

The canonical SMILES for CID 158471083 is CCOC(=O)c1ccc(C2=Nc3ccsc3Oc3ccccc32)cc1.CCOC(=O)c1ccc(O[B]O)cc1.COC(=O)c1cc([N+](=O)[O-])c(Cl)s1.COC(=O)c1cc([N+](=O)[O-])c(Oc2ccccc2C(=O)OC)s1.COC(=O)c1cc2c(s1)Oc1ccccc1C(=O)N2.COC(=O)c1ccccc1O.ClC1=Nc2ccsc2Oc2ccccc21.O=C(NO)c1ccc(C2=Nc3ccsc3Oc3ccccc32)cc1.O=C(O)c1cc2c(s1)Oc1ccccc1C(=O)N2.O=C1Nc2ccsc2Oc2ccccc21.O=P(Cl)(Cl)Cl.

What is the InChIKey of CID 158471083?

The InChIKey is MSZZTWBZXPYNKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NO3S.C18H12N2O3S.C14H11NO7S.C13H9NO4S.C12H7NO4S.C11H6ClNOS.C11H7NO2S.C9H10BO4.C8H8O3.C6H4ClNO4S.Cl3OP/c1-2-23-19(22)14-9-7-13(8-10-14)18-15-5-3-4-6-17(15)24-20-16(21-18)11-12-25-20;21-17(20-22)12-7-5-11(6-8-12)16-13-3-1-2-4-15(13)23-18-14(19-16)9-10-24-18;1-20-12(16)8-5-3-4-6-10(8)22-14-9(15(18)19)7-11(23-14)13(17)21-2;1-17-12(16)10-6-8-13(19-10)18-9-5-3-2-4-7(9)11(15)14-8;14-10-6-3-1-2-4-8(6)17-12-7(13-10)5-9(18-12)11(15)16;12-10-7-3-1-2-4-9(7)14-11-8(13-10)5-6-15-11;13-10-7-3-1-2-4-9(7)14-11-8(12-10)5-6-15-11;1-2-13-9(11)7-3-5-8(6-4-7)14-10-12;1-11-8(10)6-4-2-3-5-7(6)9;1-12-6(9)4-2-3(8(10)11)5(7)13-4;1-5(2,3)4/h3-12H,2H2,1H3;1-10,22H,(H,20,21);3-7H,1-2H3;2-6H,1H3,(H,14,15);1-5H,(H,13,14)(H,15,16);1-6H;1-6H,(H,12,13);3-6,12H,2H2,1H3;2-5,9H,1H3;2H,1H3;.

What are the key properties of CID 158471083?

CID 158471083 has a molecular weight of 2732.67 g/mol, XLogP of 32.19, 19 rotatable bonds, 8 hydrogen bond donors, and 46 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158471083 is sourced from PubChem (CID 158471083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).