CID 157106045

C114H95B21F24O34S4-4 — CID 157106045

About CID 157106045

CID 157106045 (PubChem CID 157106045) has the molecular formula C114H95B21F24O34S4-4 and a molecular weight of 2820.25 g/mol.

Molecular Properties

• Compound Name: CID 157106045
• PubChem CID: 157106045
• Molecular Formula: C114H95B21F24O34S4-4
• Molecular Weight: 2820.25 g/mol
• Exact Mass: 2822.62
• IUPAC Name: —
• SMILES: [B]Cc1cc(C[B])c(OC(=O)C(C)(C(=O)Oc2c(C[B])cc(C[B])cc2C[B])C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)C2CC(C(=O)Oc3c(C[B])cc(C[B])cc3C[B])CC(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)C2)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)C2CCCC3C(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)CCCC23)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)c2cc(C(=O)Oc3c(C[B])cc(C[B])cc3C[B])cc(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c2)c(C[B])c1
• InChI: InChI=1S/C31H28B6F6O9S.C31H22B6F6O9S.C27H22B6F6O9S.C25H27B3F6O7S/c2*32-8-15-1-20(10-34)24(21(2-15)11-35)50-26(44)17-5-18(27(45)51-25-22(12-36)3-16(9-33)4-23(25)13-37)7-19(6-17)28(46)52-29(30(38,39)40,31(41,42)43)14-53(47,48)49;1-24(21(40)46-19-15(8-30)2-13(6-28)3-16(19)9-31,22(41)47-20-17(10-32)4-14(7-29)5-18(20)11-33)23(42)48-25(26(34,35)36,27(37,38)39)12-49(43,44)45;26-9-13-7-14(10-27)20(15(8-13)11-28)40-21(35)18-5-1-4-17-16(18)3-2-6-19(17)22(36)41-23(24(29,30)31,25(32,33)34)12-42(37,38)39/h1-4,17-19H,5-14H2,(H,47,48,49);1-7H,8-14H2,(H,47,48,49);2-5H,6-12H2,1H3,(H,43,44,45);7-8,16-19H,1-6,9-12H2,(H,37,38,39)/p-4
• InChIKey: UZUIHUDYGZVECK-UHFFFAOYSA-J
• XLogP: 9.44
• TPSA: 518.10 Ų
• H-Bond Acceptors: 34
• Rotatable Bonds: 51
• Heavy Atoms: 197
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2820.25
LogP ≤ 5	9.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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 157106045?

The IUPAC name of CID 157106045 (CID 157106045) is not available.

What is the SMILES notation for CID 157106045?

The canonical SMILES for CID 157106045 is [B]Cc1cc(C[B])c(OC(=O)C(C)(C(=O)Oc2c(C[B])cc(C[B])cc2C[B])C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)C2CC(C(=O)Oc3c(C[B])cc(C[B])cc3C[B])CC(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)C2)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)C2CCCC3C(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)CCCC23)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)c2cc(C(=O)Oc3c(C[B])cc(C[B])cc3C[B])cc(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c2)c(C[B])c1.

What is the InChIKey of CID 157106045?

The InChIKey is UZUIHUDYGZVECK-UHFFFAOYSA-J. The full InChI is InChI=1S/C31H28B6F6O9S.C31H22B6F6O9S.C27H22B6F6O9S.C25H27B3F6O7S/c2*32-8-15-1-20(10-34)24(21(2-15)11-35)50-26(44)17-5-18(27(45)51-25-22(12-36)3-16(9-33)4-23(25)13-37)7-19(6-17)28(46)52-29(30(38,39)40,31(41,42)43)14-53(47,48)49;1-24(21(40)46-19-15(8-30)2-13(6-28)3-16(19)9-31,22(41)47-20-17(10-32)4-14(7-29)5-18(20)11-33)23(42)48-25(26(34,35)36,27(37,38)39)12-49(43,44)45;26-9-13-7-14(10-27)20(15(8-13)11-28)40-21(35)18-5-1-4-17-16(18)3-2-6-19(17)22(36)41-23(24(29,30)31,25(32,33)34)12-42(37,38)39/h1-4,17-19H,5-14H2,(H,47,48,49);1-7H,8-14H2,(H,47,48,49);2-5H,6-12H2,1H3,(H,43,44,45);7-8,16-19H,1-6,9-12H2,(H,37,38,39)/p-4.

What are the key properties of CID 157106045?

CID 157106045 has a molecular weight of 2820.25 g/mol, XLogP of 9.44, 51 rotatable bonds, 0 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for CID 157106045 is sourced from PubChem (CID 157106045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).