CID 158816138

C223H154B22Cl2F110N4O93S18-18 — CID 158816138

IUPAC—
SMILES[B]Cc1cc(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)ccc1N.[B]Cc1cc(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)ccc1N(C)C.[B]Cc1cc(C[B])c(N)c(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c1.[B]Cc1cc(C[B])cc(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c1.[B]Cc1ccc(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c(Cl)c1.[B]Cc1ccc(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c(O)c1.[B]Cc1ccc(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)cc1.[B]Cc1ccc(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)cc1C.[B]Cc1ccc(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)cc1O.[B]Cc1ccc(C[B])c(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c1.[B]Cc1ccc(Cl)c(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c1.[B]Cc1ccc(F)c(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c1.[B]Cc1ccc(N)c(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c1.[B]Cc1ccc(O)c(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c1.[B]Cc1cccc(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c1.[B]Cc1cccc(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c1C[B].[B]Cc1cccc(F)c1C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F.[B]Cc1ccccc1C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H14BF6NO5S.C13H11B2F6NO5S.3C13H10B2F6O5S.C13H11BF6O5S.2C12H8BClF6O5S.2C12H8BF7O5S.2C12H10BF6NO5S.3C12H9BF6O6S.3C12H9BF6O5S/c1-22(2)10-4-3-8(5-9(10)6-15)11(23)27-12(13(16,17)18,14(19,20)21)7-28(24,25)26;14-3-6-1-7(4-15)9(22)8(2-6)10(23)27-11(12(16,17)18,13(19,20)21)5-28(24,25)26;14-4-7-1-8(5-15)3-9(2-7)10(22)26-11(12(16,17)18,13(19,20)21)6-27(23,24)25;14-4-7-1-2-8(5-15)9(3-7)10(22)26-11(12(16,17)18,13(19,20)21)6-27(23,24)25;14-4-7-2-1-3-8(9(7)5-15)10(22)26-11(12(16,17)18,13(19,20)21)6-27(23,24)25;1-7-4-8(2-3-9(7)5-14)10(21)25-11(12(15,16)17,13(18,19)20)6-26(22,23)24;13-4-6-1-2-8(14)7(3-6)9(21)25-10(11(15,16)17,12(18,19)20)5-26(22,23)24;13-4-6-1-2-7(8(14)3-6)9(21)25-10(11(15,16)17,12(18,19)20)5-26(22,23)24;13-4-6-1-2-8(14)7(3-6)9(21)25-10(11(15,16)17,12(18,19)20)5-26(22,23)24;13-4-6-2-1-3-7(14)8(6)9(21)25-10(11(15,16)17,12(18,19)20)5-26(22,23)24;13-4-7-3-6(1-2-8(7)20)9(21)25-10(11(14,15)16,12(17,18)19)5-26(22,23)24;13-4-6-1-2-8(20)7(3-6)9(21)25-10(11(14,15)16,12(17,18)19)5-26(22,23)24;13-4-7-2-1-6(3-8(7)20)9(21)25-10(11(14,15)16,12(17,18)19)5-26(22,23)24;13-4-6-1-2-8(20)7(3-6)9(21)25-10(11(14,15)16,12(17,18)19)5-26(22,23)24;13-4-6-1-2-7(8(20)3-6)9(21)25-10(11(14,15)16,12(17,18)19)5-26(22,23)24;13-5-7-1-3-8(4-2-7)9(20)24-10(11(14,15)16,12(17,18)19)6-25(21,22)23;13-5-7-2-1-3-8(4-7)9(20)24-10(11(14,15)16,12(17,18)19)6-25(21,22)23;13-5-7-3-1-2-4-8(7)9(20)24-10(11(14,15)16,12(17,18)19)6-25(21,22)23/h3-5H,6-7H2,1-2H3,(H,24,25,26);1-2H,3-5,22H2,(H,24,25,26);3*1-3H,4-6H2,(H,23,24,25);2-4H,5-6H2,1H3,(H,22,23,24);4*1-3H,4-5H2,(H,22,23,24);2*1-3H,4-5,20H2,(H,22,23,24);3*1-3,20H,4-5H2,(H,22,23,24);3*1-4H,5-6H2,(H,21,22,23)/p-18
InChIKeyQFHBUTLAOUTFQY-UHFFFAOYSA-A
MW7353.38 g/mol
LogP33.07
Rot. Bonds95

About CID 158816138

CID 158816138 (PubChem CID 158816138) has the molecular formula C223H154B22Cl2F110N4O93S18-18 and a molecular weight of 7353.38 g/mol.

Molecular Properties

Compound NameCID 158816138
PubChem CID158816138
Molecular FormulaC223H154B22Cl2F110N4O93S18-18
Molecular Weight7353.38 g/mol
Exact Mass7352.22
IUPAC Name—
SMILES[B]Cc1cc(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)ccc1N.[B]Cc1cc(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)ccc1N(C)C.[B]Cc1cc(C[B])c(N)c(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c1.[B]Cc1cc(C[B])cc(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c1.[B]Cc1ccc(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c(Cl)c1.[B]Cc1ccc(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c(O)c1.[B]Cc1ccc(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)cc1.[B]Cc1ccc(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)cc1C.[B]Cc1ccc(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)cc1O.[B]Cc1ccc(C[B])c(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c1.[B]Cc1ccc(Cl)c(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c1.[B]Cc1ccc(F)c(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c1.[B]Cc1ccc(N)c(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c1.[B]Cc1ccc(O)c(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c1.[B]Cc1cccc(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c1.[B]Cc1cccc(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c1C[B].[B]Cc1cccc(F)c1C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F.[B]Cc1ccccc1C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H14BF6NO5S.C13H11B2F6NO5S.3C13H10B2F6O5S.C13H11BF6O5S.2C12H8BClF6O5S.2C12H8BF7O5S.2C12H10BF6NO5S.3C12H9BF6O6S.3C12H9BF6O5S/c1-22(2)10-4-3-8(5-9(10)6-15)11(23)27-12(13(16,17)18,14(19,20)21)7-28(24,25)26;14-3-6-1-7(4-15)9(22)8(2-6)10(23)27-11(12(16,17)18,13(19,20)21)5-28(24,25)26;14-4-7-1-8(5-15)3-9(2-7)10(22)26-11(12(16,17)18,13(19,20)21)6-27(23,24)25;14-4-7-1-2-8(5-15)9(3-7)10(22)26-11(12(16,17)18,13(19,20)21)6-27(23,24)25;14-4-7-2-1-3-8(9(7)5-15)10(22)26-11(12(16,17)18,13(19,20)21)6-27(23,24)25;1-7-4-8(2-3-9(7)5-14)10(21)25-11(12(15,16)17,13(18,19)20)6-26(22,23)24;13-4-6-1-2-8(14)7(3-6)9(21)25-10(11(15,16)17,12(18,19)20)5-26(22,23)24;13-4-6-1-2-7(8(14)3-6)9(21)25-10(11(15,16)17,12(18,19)20)5-26(22,23)24;13-4-6-1-2-8(14)7(3-6)9(21)25-10(11(15,16)17,12(18,19)20)5-26(22,23)24;13-4-6-2-1-3-7(14)8(6)9(21)25-10(11(15,16)17,12(18,19)20)5-26(22,23)24;13-4-7-3-6(1-2-8(7)20)9(21)25-10(11(14,15)16,12(17,18)19)5-26(22,23)24;13-4-6-1-2-8(20)7(3-6)9(21)25-10(11(14,15)16,12(17,18)19)5-26(22,23)24;13-4-7-2-1-6(3-8(7)20)9(21)25-10(11(14,15)16,12(17,18)19)5-26(22,23)24;13-4-6-1-2-8(20)7(3-6)9(21)25-10(11(14,15)16,12(17,18)19)5-26(22,23)24;13-4-6-1-2-7(8(20)3-6)9(21)25-10(11(14,15)16,12(17,18)19)5-26(22,23)24;13-5-7-1-3-8(4-2-7)9(20)24-10(11(14,15)16,12(17,18)19)6-25(21,22)23;13-5-7-2-1-3-8(4-7)9(20)24-10(11(14,15)16,12(17,18)19)6-25(21,22)23;13-5-7-3-1-2-4-8(7)9(20)24-10(11(14,15)16,12(17,18)19)6-25(21,22)23/h3-5H,6-7H2,1-2H3,(H,24,25,26);1-2H,3-5,22H2,(H,24,25,26);3*1-3H,4-6H2,(H,23,24,25);2-4H,5-6H2,1H3,(H,22,23,24);4*1-3H,4-5H2,(H,22,23,24);2*1-3H,4-5,20H2,(H,22,23,24);3*1-3,20H,4-5H2,(H,22,23,24);3*1-4H,5-6H2,(H,21,22,23)/p-18
InChIKeyQFHBUTLAOUTFQY-UHFFFAOYSA-A
XLogP33.07
TPSA1644.99 Ų
H-Bond Donors6
H-Bond Acceptors97
Rotatable Bonds95
Heavy Atoms472
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5007353.38
LogP ≤ 533.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1097

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Frequently Asked Questions

What is the IUPAC name of CID 158816138?
The IUPAC name of CID 158816138 (CID 158816138) is not available.
What is the SMILES notation for CID 158816138?
The canonical SMILES for CID 158816138 is [B]Cc1cc(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)ccc1N.[B]Cc1cc(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)ccc1N(C)C.[B]Cc1cc(C[B])c(N)c(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c1.[B]Cc1cc(C[B])cc(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c1.[B]Cc1ccc(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c(Cl)c1.[B]Cc1ccc(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c(O)c1.[B]Cc1ccc(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)cc1.[B]Cc1ccc(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)cc1C.[B]Cc1ccc(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)cc1O.[B]Cc1ccc(C[B])c(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c1.[B]Cc1ccc(Cl)c(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c1.[B]Cc1ccc(F)c(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c1.[B]Cc1ccc(N)c(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c1.[B]Cc1ccc(O)c(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c1.[B]Cc1cccc(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c1.[B]Cc1cccc(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c1C[B].[B]Cc1cccc(F)c1C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F.[B]Cc1ccccc1C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F.
What is the InChIKey of CID 158816138?
The InChIKey is QFHBUTLAOUTFQY-UHFFFAOYSA-A. The full InChI is InChI=1S/C14H14BF6NO5S.C13H11B2F6NO5S.3C13H10B2F6O5S.C13H11BF6O5S.2C12H8BClF6O5S.2C12H8BF7O5S.2C12H10BF6NO5S.3C12H9BF6O6S.3C12H9BF6O5S/c1-22(2)10-4-3-8(5-9(10)6-15)11(23)27-12(13(16,17)18,14(19,20)21)7-28(24,25)26;14-3-6-1-7(4-15)9(22)8(2-6)10(23)27-11(12(16,17)18,13(19,20)21)5-28(24,25)26;14-4-7-1-8(5-15)3-9(2-7)10(22)26-11(12(16,17)18,13(19,20)21)6-27(23,24)25;14-4-7-1-2-8(5-15)9(3-7)10(22)26-11(12(16,17)18,13(19,20)21)6-27(23,24)25;14-4-7-2-1-3-8(9(7)5-15)10(22)26-11(12(16,17)18,13(19,20)21)6-27(23,24)25;1-7-4-8(2-3-9(7)5-14)10(21)25-11(12(15,16)17,13(18,19)20)6-26(22,23)24;13-4-6-1-2-8(14)7(3-6)9(21)25-10(11(15,16)17,12(18,19)20)5-26(22,23)24;13-4-6-1-2-7(8(14)3-6)9(21)25-10(11(15,16)17,12(18,19)20)5-26(22,23)24;13-4-6-1-2-8(14)7(3-6)9(21)25-10(11(15,16)17,12(18,19)20)5-26(22,23)24;13-4-6-2-1-3-7(14)8(6)9(21)25-10(11(15,16)17,12(18,19)20)5-26(22,23)24;13-4-7-3-6(1-2-8(7)20)9(21)25-10(11(14,15)16,12(17,18)19)5-26(22,23)24;13-4-6-1-2-8(20)7(3-6)9(21)25-10(11(14,15)16,12(17,18)19)5-26(22,23)24;13-4-7-2-1-6(3-8(7)20)9(21)25-10(11(14,15)16,12(17,18)19)5-26(22,23)24;13-4-6-1-2-8(20)7(3-6)9(21)25-10(11(14,15)16,12(17,18)19)5-26(22,23)24;13-4-6-1-2-7(8(20)3-6)9(21)25-10(11(14,15)16,12(17,18)19)5-26(22,23)24;13-5-7-1-3-8(4-2-7)9(20)24-10(11(14,15)16,12(17,18)19)6-25(21,22)23;13-5-7-2-1-3-8(4-7)9(20)24-10(11(14,15)16,12(17,18)19)6-25(21,22)23;13-5-7-3-1-2-4-8(7)9(20)24-10(11(14,15)16,12(17,18)19)6-25(21,22)23/h3-5H,6-7H2,1-2H3,(H,24,25,26);1-2H,3-5,22H2,(H,24,25,26);3*1-3H,4-6H2,(H,23,24,25);2-4H,5-6H2,1H3,(H,22,23,24);4*1-3H,4-5H2,(H,22,23,24);2*1-3H,4-5,20H2,(H,22,23,24);3*1-3,20H,4-5H2,(H,22,23,24);3*1-4H,5-6H2,(H,21,22,23)/p-18.
What are the key properties of CID 158816138?
CID 158816138 has a molecular weight of 7353.38 g/mol, XLogP of 33.07, 95 rotatable bonds, 6 hydrogen bond donors, and 97 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158816138 is sourced from PubChem (CID 158816138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).