CID 167679846

C100H110B2Cl4F2N13NaO30S4 — CID 167679846

About CID 167679846

CID 167679846 (PubChem CID 167679846) has the molecular formula C100H110B2Cl4F2N13NaO30S4 and a molecular weight of 2326.73 g/mol.

Molecular Properties

• Compound Name: CID 167679846
• PubChem CID: 167679846
• Molecular Formula: C100H110B2Cl4F2N13NaO30S4
• Molecular Weight: 2326.73 g/mol
• Exact Mass: 2323.52
• IUPAC Name: —
• SMILES: C1COCCN1.CC(=O)O.CC(=O)O[B-]OC(C)=O.COc1cc(OC)c(F)c(N)c1F.O=CN1CCOCC1.O=Cc1cc2c(Cl)c(C3OCCO3)cnc2n1S(=O)(=O)c1ccccc1.O=Cc1cnc2c(cc(CN3CCOCC3)n2S(=O)(=O)c2ccccc2)c1Cl.O=S(=O)(c1ccccc1)n1c(CN2CCOCC2)cc2c(Cl)c(C3OCCO3)cnc21.O=S(=O)(c1ccccc1)n1ccc2c(Cl)c(C3OCCO3)cnc21.[B]C1CCCO1.[Na+]
• InChI: InChI=1S/C21H22ClN3O5S.C19H18ClN3O4S.C17H13ClN2O5S.C16H13ClN2O4S.C8H9F2NO2.C5H9NO2.C4H6BO4.C4H7BO.C4H9NO.C2H4O2.Na/c22-19-17-12-15(14-24-6-8-28-9-7-24)25(31(26,27)16-4-2-1-3-5-16)20(17)23-13-18(19)21-29-10-11-30-21;20-18-14(13-24)11-21-19-17(18)10-15(12-22-6-8-27-9-7-22)23(19)28(25,26)16-4-2-1-3-5-16;18-15-13-8-11(10-21)20(26(22,23)12-4-2-1-3-5-12)16(13)19-9-14(15)17-24-6-7-25-17;17-14-12-6-7-19(24(20,21)11-4-2-1-3-5-11)15(12)18-10-13(14)16-22-8-9-23-16;1-12-4-3-5(13-2)7(10)8(11)6(4)9;7-5-6-1-3-8-4-2-6;1-3(6)8-5-9-4(2)7;5-4-2-1-3-6-4;1-3-6-4-2-5-1;1-2(3)4;/h1-5,12-13,21H,6-11,14H2;1-5,10-11,13H,6-9,12H2;1-5,8-10,17H,6-7H2;1-7,10,16H,8-9H2;3H,11H2,1-2H3;5H,1-4H2;1-2H3;4H,1-3H2;5H,1-4H2;1H3,(H,3,4);/q;;;;;;-1;;;;+1
• InChIKey: QBQDELMXBKLIRG-UHFFFAOYSA-N
• XLogP: 8.81
• TPSA: 516.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 41
• Rotatable Bonds: 22
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2326.73
LogP ≤ 5	8.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 167679846?

The IUPAC name of CID 167679846 (CID 167679846) is not available.

What is the SMILES notation for CID 167679846?

The canonical SMILES for CID 167679846 is C1COCCN1.CC(=O)O.CC(=O)O[B-]OC(C)=O.COc1cc(OC)c(F)c(N)c1F.O=CN1CCOCC1.O=Cc1cc2c(Cl)c(C3OCCO3)cnc2n1S(=O)(=O)c1ccccc1.O=Cc1cnc2c(cc(CN3CCOCC3)n2S(=O)(=O)c2ccccc2)c1Cl.O=S(=O)(c1ccccc1)n1c(CN2CCOCC2)cc2c(Cl)c(C3OCCO3)cnc21.O=S(=O)(c1ccccc1)n1ccc2c(Cl)c(C3OCCO3)cnc21.[B]C1CCCO1.[Na+].

What is the InChIKey of CID 167679846?

The InChIKey is QBQDELMXBKLIRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O5S.C19H18ClN3O4S.C17H13ClN2O5S.C16H13ClN2O4S.C8H9F2NO2.C5H9NO2.C4H6BO4.C4H7BO.C4H9NO.C2H4O2.Na/c22-19-17-12-15(14-24-6-8-28-9-7-24)25(31(26,27)16-4-2-1-3-5-16)20(17)23-13-18(19)21-29-10-11-30-21;20-18-14(13-24)11-21-19-17(18)10-15(12-22-6-8-27-9-7-22)23(19)28(25,26)16-4-2-1-3-5-16;18-15-13-8-11(10-21)20(26(22,23)12-4-2-1-3-5-12)16(13)19-9-14(15)17-24-6-7-25-17;17-14-12-6-7-19(24(20,21)11-4-2-1-3-5-11)15(12)18-10-13(14)16-22-8-9-23-16;1-12-4-3-5(13-2)7(10)8(11)6(4)9;7-5-6-1-3-8-4-2-6;1-3(6)8-5-9-4(2)7;5-4-2-1-3-6-4;1-3-6-4-2-5-1;1-2(3)4;/h1-5,12-13,21H,6-11,14H2;1-5,10-11,13H,6-9,12H2;1-5,8-10,17H,6-7H2;1-7,10,16H,8-9H2;3H,11H2,1-2H3;5H,1-4H2;1-2H3;4H,1-3H2;5H,1-4H2;1H3,(H,3,4);/q;;;;;;-1;;;;+1.

What are the key properties of CID 167679846?

CID 167679846 has a molecular weight of 2326.73 g/mol, XLogP of 8.81, 22 rotatable bonds, 3 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for CID 167679846 is sourced from PubChem (CID 167679846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).