CID 159915485

C152H180B18Cl2F4O46S4 — CID 159915485

About CID 159915485

CID 159915485 (PubChem CID 159915485) has the molecular formula C152H180B18Cl2F4O46S4 and a molecular weight of 3212.85 g/mol.

Molecular Properties

• Compound Name: CID 159915485
• PubChem CID: 159915485
• Molecular Formula: C152H180B18Cl2F4O46S4
• Molecular Weight: 3212.85 g/mol
• Exact Mass: 3213.16
• IUPAC Name: —
• SMILES: O=C(CCl)OCC12CC3CC(CC(O)(C3)C1)C2.O=C(CCl)OCC12CC3CC(CC(O)(C3)C1)C2.O=C(COC(=O)C1C2CC3C(OC(=O)C31)C2O)OCC12CC3CC(CC(O)(C3)C1)C2.O=C(COC(=O)C1C2CC3C(OC(=O)C31)C2O)OCC12CC3CC(CC(O)(C3)C1)C2.O=C(COC(=O)C1C2CC3C(OC(=O)C31)C2OC(=O)C(F)(F)SOO[O-])OCC12CC3CC(CC(O)(C3)C1)C2.O=C(O)C(F)(F)SOO[O-].O=C(O)C1C2CC3C(OC(=O)C31)C2O.OCC12CC3CC(CC(O)(C3)C1)C2.[B]B([B])B(B([B])[B])B(B([B])[B])B(B([B])[B])B([B])[B].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C24H28F2O12S.2C22H28O8.2C18H15S.2C13H19ClO3.C11H18O2.C9H10O5.C2H2F2O5S.B18/c25-24(26,39-38-37-32)21(30)36-18-12-2-13-16(20(29)35-17(13)18)15(12)19(28)33-7-14(27)34-9-22-3-10-1-11(4-22)6-23(31,5-10)8-22;2*23-14(29-9-21-3-10-1-11(4-21)6-22(27,5-10)8-21)7-28-19(25)15-12-2-13-16(15)20(26)30-18(13)17(12)24;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*14-6-11(15)17-8-12-2-9-1-10(3-12)5-13(16,4-9)7-12;12-7-10-2-8-1-9(3-10)5-11(13,4-8)6-10;10-6-2-1-3-5(4(2)8(11)12)9(13)14-7(3)6;3-2(4,1(5)6)10-9-8-7;1-11(2)16(12(3)4)18(15(9)10)17(13(5)6)14(7)8/h10-13,15-18,31-32H,1-9H2;2*10-13,15-18,24,27H,1-9H2;2*1-15H;2*9-10,16H,1-8H2;8-9,12-13H,1-7H2;2-7,10H,1H2,(H,11,12);7H,(H,5,6);/q;;;2*+1;;;;;;/p-2
• InChIKey: BRLQSDWUTCZJFH-UHFFFAOYSA-L
• XLogP: 8.73
• TPSA: 701.84 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 46
• Rotatable Bonds: 45
• Heavy Atoms: 226
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3212.85
LogP ≤ 5	8.73
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	46

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 159915485?

The IUPAC name of CID 159915485 (CID 159915485) is not available.

What is the SMILES notation for CID 159915485?

The canonical SMILES for CID 159915485 is O=C(CCl)OCC12CC3CC(CC(O)(C3)C1)C2.O=C(CCl)OCC12CC3CC(CC(O)(C3)C1)C2.O=C(COC(=O)C1C2CC3C(OC(=O)C31)C2O)OCC12CC3CC(CC(O)(C3)C1)C2.O=C(COC(=O)C1C2CC3C(OC(=O)C31)C2O)OCC12CC3CC(CC(O)(C3)C1)C2.O=C(COC(=O)C1C2CC3C(OC(=O)C31)C2OC(=O)C(F)(F)SOO[O-])OCC12CC3CC(CC(O)(C3)C1)C2.O=C(O)C(F)(F)SOO[O-].O=C(O)C1C2CC3C(OC(=O)C31)C2O.OCC12CC3CC(CC(O)(C3)C1)C2.[B]B([B])B(B([B])[B])B(B([B])[B])B(B([B])[B])B([B])[B].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of CID 159915485?

The InChIKey is BRLQSDWUTCZJFH-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H28F2O12S.2C22H28O8.2C18H15S.2C13H19ClO3.C11H18O2.C9H10O5.C2H2F2O5S.B18/c25-24(26,39-38-37-32)21(30)36-18-12-2-13-16(20(29)35-17(13)18)15(12)19(28)33-7-14(27)34-9-22-3-10-1-11(4-22)6-23(31,5-10)8-22;2*23-14(29-9-21-3-10-1-11(4-21)6-22(27,5-10)8-21)7-28-19(25)15-12-2-13-16(15)20(26)30-18(13)17(12)24;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*14-6-11(15)17-8-12-2-9-1-10(3-12)5-13(16,4-9)7-12;12-7-10-2-8-1-9(3-10)5-11(13,4-8)6-10;10-6-2-1-3-5(4(2)8(11)12)9(13)14-7(3)6;3-2(4,1(5)6)10-9-8-7;1-11(2)16(12(3)4)18(15(9)10)17(13(5)6)14(7)8/h10-13,15-18,31-32H,1-9H2;2*10-13,15-18,24,27H,1-9H2;2*1-15H;2*9-10,16H,1-8H2;8-9,12-13H,1-7H2;2-7,10H,1H2,(H,11,12);7H,(H,5,6);/q;;;2*+1;;;;;;/p-2.

What are the key properties of CID 159915485?

CID 159915485 has a molecular weight of 3212.85 g/mol, XLogP of 8.73, 45 rotatable bonds, 12 hydrogen bond donors, and 46 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159915485 is sourced from PubChem (CID 159915485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).