CID 160996901

C140H125B25F23O57S7-7 — CID 160996901

About CID 160996901

CID 160996901 (PubChem CID 160996901) has the molecular formula C140H125B25F23O57S7-7 and a molecular weight of 3651.21 g/mol.

Molecular Properties

• Compound Name: CID 160996901
• PubChem CID: 160996901
• Molecular Formula: C140H125B25F23O57S7-7
• Molecular Weight: 3651.21 g/mol
• Exact Mass: 3653.69
• IUPAC Name: —
• SMILES: [B]Cc1c(C[B])c(C[B])c(C(=O)OC#CC(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(C(=O)O)c1C[B].[B]Cc1c(C[B])c(C[B])c(C(=O)OC23CC4CC(C2)CC(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])(C4)C3)c(C(=O)O)c1C[B].[B]Cc1c(C[B])c(C[B])c(C(=O)OC2CC3CC2CC3C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(C(=O)O)c1C[B].[B]Cc1c(C[B])c(C[B])c(C(=O)OC2CCC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)CC2)c(C(=O)O)c1C[B].[B]Cc1c(C[B])c(C[B])c(C(=O)Oc2ccc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)cc2)c(C(=O)O)c1C[B].[B]Cc1cc(C[B])c(CC(CC)C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(C[B])c1O.[B]Cc1cc(C[B])c(O)c(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1
• InChI: InChI=1S/C26H25B4F5O9S.C23H23B4F3O9S.C22H23B4F3O9S.C22H17B4F3O9S.C18H13B4F3O9S.C17H20B3F3O6S.C12H11B2F3O6S/c27-6-13-14(7-28)16(9-30)18(17(19(36)37)15(13)8-29)20(38)44-24-4-11-1-12(5-24)3-23(2-11,10-24)22(39)43-21(25(31,32)33)26(34,35)45(40,41)42;24-4-12-13(5-25)15(7-27)19(18(20(31)32)14(12)6-26)22(34)38-16-3-9-1-10(16)2-11(9)21(33)39-17(23(28,29)30)8-40(35,36)37;2*23-5-12-13(6-24)15(8-26)18(17(19(30)31)14(12)7-25)21(33)37-11-3-1-10(2-4-11)20(32)38-16(22(27,28)29)9-39(34,35)36;19-3-8-9(4-20)11(6-22)15(14(16(27)28)10(8)5-21)17(29)33-2-1-13(26)34-12(18(23,24)25)7-35(30,31)32;1-2-9(16(25)29-14(17(21,22)23)8-30(26,27)28)4-12-10(5-18)3-11(6-19)15(24)13(12)7-20;13-3-6-1-7(4-14)10(18)8(2-6)11(19)23-9(12(15,16)17)5-24(20,21)22/h11-12,21H,1-10H2,(H,36,37)(H,40,41,42);9-11,16-17H,1-8H2,(H,31,32)(H,35,36,37);10-11,16H,1-9H2,(H,30,31)(H,34,35,36);1-4,16H,5-9H2,(H,30,31)(H,34,35,36);12H,3-7H2,(H,27,28)(H,30,31,32);3,9,14,24H,2,4-8H2,1H3,(H,26,27,28);1-2,9,18H,3-5H2,(H,20,21,22)/p-7
• InChIKey: GFPAXZIDRFAUHR-UHFFFAOYSA-G
• XLogP: 5.06
• TPSA: 942.96 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 52
• Rotatable Bonds: 69
• Heavy Atoms: 252
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3651.21
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	52

Frequently Asked Questions

What is the IUPAC name of CID 160996901?

The IUPAC name of CID 160996901 (CID 160996901) is not available.

What is the SMILES notation for CID 160996901?

The canonical SMILES for CID 160996901 is [B]Cc1c(C[B])c(C[B])c(C(=O)OC#CC(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(C(=O)O)c1C[B].[B]Cc1c(C[B])c(C[B])c(C(=O)OC23CC4CC(C2)CC(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])(C4)C3)c(C(=O)O)c1C[B].[B]Cc1c(C[B])c(C[B])c(C(=O)OC2CC3CC2CC3C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(C(=O)O)c1C[B].[B]Cc1c(C[B])c(C[B])c(C(=O)OC2CCC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)CC2)c(C(=O)O)c1C[B].[B]Cc1c(C[B])c(C[B])c(C(=O)Oc2ccc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)cc2)c(C(=O)O)c1C[B].[B]Cc1cc(C[B])c(CC(CC)C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(C[B])c1O.[B]Cc1cc(C[B])c(O)c(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1.

What is the InChIKey of CID 160996901?

The InChIKey is GFPAXZIDRFAUHR-UHFFFAOYSA-G. The full InChI is InChI=1S/C26H25B4F5O9S.C23H23B4F3O9S.C22H23B4F3O9S.C22H17B4F3O9S.C18H13B4F3O9S.C17H20B3F3O6S.C12H11B2F3O6S/c27-6-13-14(7-28)16(9-30)18(17(19(36)37)15(13)8-29)20(38)44-24-4-11-1-12(5-24)3-23(2-11,10-24)22(39)43-21(25(31,32)33)26(34,35)45(40,41)42;24-4-12-13(5-25)15(7-27)19(18(20(31)32)14(12)6-26)22(34)38-16-3-9-1-10(16)2-11(9)21(33)39-17(23(28,29)30)8-40(35,36)37;2*23-5-12-13(6-24)15(8-26)18(17(19(30)31)14(12)7-25)21(33)37-11-3-1-10(2-4-11)20(32)38-16(22(27,28)29)9-39(34,35)36;19-3-8-9(4-20)11(6-22)15(14(16(27)28)10(8)5-21)17(29)33-2-1-13(26)34-12(18(23,24)25)7-35(30,31)32;1-2-9(16(25)29-14(17(21,22)23)8-30(26,27)28)4-12-10(5-18)3-11(6-19)15(24)13(12)7-20;13-3-6-1-7(4-14)10(18)8(2-6)11(19)23-9(12(15,16)17)5-24(20,21)22/h11-12,21H,1-10H2,(H,36,37)(H,40,41,42);9-11,16-17H,1-8H2,(H,31,32)(H,35,36,37);10-11,16H,1-9H2,(H,30,31)(H,34,35,36);1-4,16H,5-9H2,(H,30,31)(H,34,35,36);12H,3-7H2,(H,27,28)(H,30,31,32);3,9,14,24H,2,4-8H2,1H3,(H,26,27,28);1-2,9,18H,3-5H2,(H,20,21,22)/p-7.

What are the key properties of CID 160996901?

CID 160996901 has a molecular weight of 3651.21 g/mol, XLogP of 5.06, 69 rotatable bonds, 7 hydrogen bond donors, and 52 hydrogen bond acceptors.

Where does this data come from?

All data for CID 160996901 is sourced from PubChem (CID 160996901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).