CID 163873552

C145H134B21F2O49S7-7 — CID 163873552

About CID 163873552

CID 163873552 (PubChem CID 163873552) has the molecular formula C145H134B21F2O49S7-7 and a molecular weight of 3150.13 g/mol.

Molecular Properties

• Compound Name: CID 163873552
• PubChem CID: 163873552
• Molecular Formula: C145H134B21F2O49S7-7
• Molecular Weight: 3150.13 g/mol
• Exact Mass: 3151.80
• IUPAC Name: —
• SMILES: [B]Cc1cc(C[B])c(OC(=O)/C=C\C(=O)OCC(F)(F)S(=O)(=O)[O-])c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)C23CC4CC(CC(C(=O)OCCS(=O)(=O)[O-])(C4)C2)C3)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)C2CCC3CC(C(=O)OCCS(=O)(=O)[O-])CCC3C2)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)c2ccc(C(=O)OCCS(=O)(=O)[O-])cc2)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)c2ccc3cc(C(=O)OCCS(=O)(=O)[O-])ccc3c2)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)c2cccc3cccc(C(=O)OCCS(=O)(=O)[O-])c23)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)c2ccccc2C(=O)OCCS(=O)(=O)[O-])c(C[B])c1
• InChI: InChI=1S/C23H27B3O7S.C23H29B3O7S.2C23H19B3O7S.2C19H17B3O7S.C15H13B3F2O7S/c24-10-14-4-17(11-25)19(18(5-14)12-26)33-21(28)23-8-15-3-16(9-23)7-22(6-15,13-23)20(27)32-1-2-34(29,30)31;2*24-11-14-7-19(12-25)21(20(8-14)13-26)33-23(28)18-4-2-15-9-17(3-1-16(15)10-18)22(27)32-5-6-34(29,30)31;24-11-14-9-16(12-25)21(17(10-14)13-26)33-23(28)19-6-2-4-15-3-1-5-18(20(15)19)22(27)32-7-8-34(29,30)31;20-9-12-7-15(10-21)17(16(8-12)11-22)29-19(24)14-3-1-13(2-4-14)18(23)28-5-6-30(25,26)27;20-9-12-7-13(10-21)17(14(8-12)11-22)29-19(24)16-4-2-1-3-15(16)18(23)28-5-6-30(25,26)27;16-5-9-3-10(6-17)14(11(4-9)7-18)27-13(22)2-1-12(21)26-8-15(19,20)28(23,24)25/h4-5,15-16H,1-3,6-13H2,(H,29,30,31);7-8,15-18H,1-6,9-13H2,(H,29,30,31);1-4,7-10H,5-6,11-13H2,(H,29,30,31);1-6,9-10H,7-8,11-13H2,(H,29,30,31);2*1-4,7-8H,5-6,9-11H2,(H,25,26,27);1-4H,5-8H2,(H,23,24,25)/p-7/b;;;;;;2-1-
• InChIKey: RKVWSWFNZJTZGR-FKVFKZOISA-G
• XLogP: 7.39
• TPSA: 768.60 Ų
• H-Bond Acceptors: 49
• Rotatable Bonds: 63
• Heavy Atoms: 224
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3150.13
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	49

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 163873552?

The IUPAC name of CID 163873552 (CID 163873552) is not available.

What is the SMILES notation for CID 163873552?

The canonical SMILES for CID 163873552 is [B]Cc1cc(C[B])c(OC(=O)/C=C\C(=O)OCC(F)(F)S(=O)(=O)[O-])c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)C23CC4CC(CC(C(=O)OCCS(=O)(=O)[O-])(C4)C2)C3)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)C2CCC3CC(C(=O)OCCS(=O)(=O)[O-])CCC3C2)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)c2ccc(C(=O)OCCS(=O)(=O)[O-])cc2)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)c2ccc3cc(C(=O)OCCS(=O)(=O)[O-])ccc3c2)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)c2cccc3cccc(C(=O)OCCS(=O)(=O)[O-])c23)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)c2ccccc2C(=O)OCCS(=O)(=O)[O-])c(C[B])c1.

What is the InChIKey of CID 163873552?

The InChIKey is RKVWSWFNZJTZGR-FKVFKZOISA-G. The full InChI is InChI=1S/C23H27B3O7S.C23H29B3O7S.2C23H19B3O7S.2C19H17B3O7S.C15H13B3F2O7S/c24-10-14-4-17(11-25)19(18(5-14)12-26)33-21(28)23-8-15-3-16(9-23)7-22(6-15,13-23)20(27)32-1-2-34(29,30)31;2*24-11-14-7-19(12-25)21(20(8-14)13-26)33-23(28)18-4-2-15-9-17(3-1-16(15)10-18)22(27)32-5-6-34(29,30)31;24-11-14-9-16(12-25)21(17(10-14)13-26)33-23(28)19-6-2-4-15-3-1-5-18(20(15)19)22(27)32-7-8-34(29,30)31;20-9-12-7-15(10-21)17(16(8-12)11-22)29-19(24)14-3-1-13(2-4-14)18(23)28-5-6-30(25,26)27;20-9-12-7-13(10-21)17(14(8-12)11-22)29-19(24)16-4-2-1-3-15(16)18(23)28-5-6-30(25,26)27;16-5-9-3-10(6-17)14(11(4-9)7-18)27-13(22)2-1-12(21)26-8-15(19,20)28(23,24)25/h4-5,15-16H,1-3,6-13H2,(H,29,30,31);7-8,15-18H,1-6,9-13H2,(H,29,30,31);1-4,7-10H,5-6,11-13H2,(H,29,30,31);1-6,9-10H,7-8,11-13H2,(H,29,30,31);2*1-4,7-8H,5-6,9-11H2,(H,25,26,27);1-4H,5-8H2,(H,23,24,25)/p-7/b;;;;;;2-1-.

What are the key properties of CID 163873552?

CID 163873552 has a molecular weight of 3150.13 g/mol, XLogP of 7.39, 63 rotatable bonds, 0 hydrogen bond donors, and 49 hydrogen bond acceptors.

Where does this data come from?

All data for CID 163873552 is sourced from PubChem (CID 163873552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).