CID 157201474

C96H105BF4N8NaO17Si2 — CID 157201474

IUPAC—
SMILESCO.COc1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2O.COc1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2OC.COc1c2c(c(O[Si](C(C)C)(C(C)C)C(C)C)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2=O.COc1c2c(c(O[Si](C(C)C)(C(C)C)C(C)C)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2O.[B].[H-].[Na+]
InChIInChI=1S/C28H35FN2O4Si.C28H33FN2O4Si.C20H17FN2O4.C19H15FN2O4.CH4O.B.Na.H/c2*1-16(2)36(17(3)4,18(5)6)35-26-23-22(25(34-7)21-9-8-14-30-24(21)26)27(32)31(28(23)33)15-19-10-12-20(29)13-11-19;1-26-18-13-4-3-9-22-16(13)17(24)14-15(18)20(27-2)23(19(14)25)10-11-5-7-12(21)8-6-11;1-26-17-12-3-2-8-21-15(12)16(23)13-14(17)19(25)22(18(13)24)9-10-4-6-11(20)7-5-10;1-2;;;/h8-14,16-18,27,32H,15H2,1-7H3;8-14,16-18H,15H2,1-7H3;3-9,20,24H,10H2,1-2H3;2-8,19,23,25H,9H2,1H3;2H,1H3;;;/q;;;;;;+1;-1
InChIKeyAKXRUCPXBYZAQZ-UHFFFAOYSA-N
MW1808.90 g/mol
LogP15.78
Rot. Bonds23

About CID 157201474

CID 157201474 (PubChem CID 157201474) has the molecular formula C96H105BF4N8NaO17Si2 and a molecular weight of 1808.90 g/mol.

Molecular Properties

Compound NameCID 157201474
PubChem CID157201474
Molecular FormulaC96H105BF4N8NaO17Si2
Molecular Weight1808.90 g/mol
Exact Mass1807.71
IUPAC Name—
SMILESCO.COc1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2O.COc1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2OC.COc1c2c(c(O[Si](C(C)C)(C(C)C)C(C)C)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2=O.COc1c2c(c(O[Si](C(C)C)(C(C)C)C(C)C)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2O.[B].[H-].[Na+]
InChIInChI=1S/C28H35FN2O4Si.C28H33FN2O4Si.C20H17FN2O4.C19H15FN2O4.CH4O.B.Na.H/c2*1-16(2)36(17(3)4,18(5)6)35-26-23-22(25(34-7)21-9-8-14-30-24(21)26)27(32)31(28(23)33)15-19-10-12-20(29)13-11-19;1-26-18-13-4-3-9-22-16(13)17(24)14-15(18)20(27-2)23(19(14)25)10-11-5-7-12(21)8-6-11;1-26-17-12-3-2-8-21-15(12)16(23)13-14(17)19(25)22(18(13)24)9-10-4-6-11(20)7-5-10;1-2;;;/h8-14,16-18,27,32H,15H2,1-7H3;8-14,16-18H,15H2,1-7H3;3-9,20,24H,10H2,1-2H3;2-8,19,23,25H,9H2,1H3;2H,1H3;;;/q;;;;;;+1;-1
InChIKeyAKXRUCPXBYZAQZ-UHFFFAOYSA-N
XLogP15.78
TPSA315.63 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds23
Heavy Atoms129
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001808.90
LogP ≤ 515.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157201474?
The IUPAC name of CID 157201474 (CID 157201474) is not available.
What is the SMILES notation for CID 157201474?
The canonical SMILES for CID 157201474 is CO.COc1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2O.COc1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2OC.COc1c2c(c(O[Si](C(C)C)(C(C)C)C(C)C)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2=O.COc1c2c(c(O[Si](C(C)C)(C(C)C)C(C)C)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2O.[B].[H-].[Na+].
What is the InChIKey of CID 157201474?
The InChIKey is AKXRUCPXBYZAQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN2O4Si.C28H33FN2O4Si.C20H17FN2O4.C19H15FN2O4.CH4O.B.Na.H/c2*1-16(2)36(17(3)4,18(5)6)35-26-23-22(25(34-7)21-9-8-14-30-24(21)26)27(32)31(28(23)33)15-19-10-12-20(29)13-11-19;1-26-18-13-4-3-9-22-16(13)17(24)14-15(18)20(27-2)23(19(14)25)10-11-5-7-12(21)8-6-11;1-26-17-12-3-2-8-21-15(12)16(23)13-14(17)19(25)22(18(13)24)9-10-4-6-11(20)7-5-10;1-2;;;/h8-14,16-18,27,32H,15H2,1-7H3;8-14,16-18H,15H2,1-7H3;3-9,20,24H,10H2,1-2H3;2-8,19,23,25H,9H2,1H3;2H,1H3;;;/q;;;;;;+1;-1.
What are the key properties of CID 157201474?
CID 157201474 has a molecular weight of 1808.90 g/mol, XLogP of 15.78, 23 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157201474 is sourced from PubChem (CID 157201474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).