CID 161038262

C101H105B2Br2ClF21K5N6O12Si — CID 161038262

IUPAC—
SMILESC.C.C.C.C#Cc1cccc(C(F)(F)F)c1CC(=O)OC.CC[Si](C#Cc1cccc(C(F)(F)F)c1CC(=O)OC)(CC)CC.COC(=O)Cc1c(Br)cccc1C(F)(F)F.COC(=O)Cc1c(C#Cc2nc(Cc3ccc(C4CCN([B]C=O)CC4)cc3)ncc2C(F)(F)F)cccc1C(F)(F)F.O=C(O)Cc1c(Br)cccc1C(F)(F)F.O=C[B]N1CCC(c2ccc(Cc3ncc(C(F)(F)F)c(Cl)n3)cc2)CC1.[H-].[K+].[K][K].[K][K]
InChIInChI=1S/C30H25BF6N3O3.C18H17BClF3N3O.C18H23F3O2Si.C12H9F3O2.C10H8BrF3O2.C9H6BrF3O2.4CH4.5K.H/c1-43-28(42)16-23-22(3-2-4-24(23)29(32,33)34)9-10-26-25(30(35,36)37)17-38-27(39-26)15-19-5-7-20(8-6-19)21-11-13-40(14-12-21)31-18-41;20-17-15(18(21,22)23)10-24-16(25-17)9-12-1-3-13(4-2-12)14-5-7-26(8-6-14)19-11-27;1-5-24(6-2,7-3)12-11-14-9-8-10-16(18(19,20)21)15(14)13-17(22)23-4;1-3-8-5-4-6-10(12(13,14)15)9(8)7-11(16)17-2;1-16-9(15)5-6-7(10(12,13)14)3-2-4-8(6)11;10-7-3-1-2-6(9(11,12)13)5(7)4-8(14)15;;;;;;;;;;/h2-8,17-18,21H,11-16H2,1H3;1-4,10-11,14H,5-9H2;8-10H,5-7,13H2,1-4H3;1,4-6H,7H2,2H3;2-4H,5H2,1H3;1-3H,4H2,(H,14,15);4*1H4;;;;;;/q;;;;;;;;;;;;;;+1;-1
InChIKeyPFYQAFZCASDTKE-UHFFFAOYSA-N
MW2434.40 g/mol
LogP20.58
Rot. Bonds23

About CID 161038262

CID 161038262 (PubChem CID 161038262) has the molecular formula C101H105B2Br2ClF21K5N6O12Si and a molecular weight of 2434.40 g/mol.

Molecular Properties

Compound NameCID 161038262
PubChem CID161038262
Molecular FormulaC101H105B2Br2ClF21K5N6O12Si
Molecular Weight2434.40 g/mol
Exact Mass2430.37
IUPAC Name—
SMILESC.C.C.C.C#Cc1cccc(C(F)(F)F)c1CC(=O)OC.CC[Si](C#Cc1cccc(C(F)(F)F)c1CC(=O)OC)(CC)CC.COC(=O)Cc1c(Br)cccc1C(F)(F)F.COC(=O)Cc1c(C#Cc2nc(Cc3ccc(C4CCN([B]C=O)CC4)cc3)ncc2C(F)(F)F)cccc1C(F)(F)F.O=C(O)Cc1c(Br)cccc1C(F)(F)F.O=C[B]N1CCC(c2ccc(Cc3ncc(C(F)(F)F)c(Cl)n3)cc2)CC1.[H-].[K+].[K][K].[K][K]
InChIInChI=1S/C30H25BF6N3O3.C18H17BClF3N3O.C18H23F3O2Si.C12H9F3O2.C10H8BrF3O2.C9H6BrF3O2.4CH4.5K.H/c1-43-28(42)16-23-22(3-2-4-24(23)29(32,33)34)9-10-26-25(30(35,36)37)17-38-27(39-26)15-19-5-7-20(8-6-19)21-11-13-40(14-12-21)31-18-41;20-17-15(18(21,22)23)10-24-16(25-17)9-12-1-3-13(4-2-12)14-5-7-26(8-6-14)19-11-27;1-5-24(6-2,7-3)12-11-14-9-8-10-16(18(19,20)21)15(14)13-17(22)23-4;1-3-8-5-4-6-10(12(13,14)15)9(8)7-11(16)17-2;1-16-9(15)5-6-7(10(12,13)14)3-2-4-8(6)11;10-7-3-1-2-6(9(11,12)13)5(7)4-8(14)15;;;;;;;;;;/h2-8,17-18,21H,11-16H2,1H3;1-4,10-11,14H,5-9H2;8-10H,5-7,13H2,1-4H3;1,4-6H,7H2,2H3;2-4H,5H2,1H3;1-3H,4H2,(H,14,15);4*1H4;;;;;;/q;;;;;;;;;;;;;;+1;-1
InChIKeyPFYQAFZCASDTKE-UHFFFAOYSA-N
XLogP20.58
TPSA234.68 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds23
Heavy Atoms151
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002434.40
LogP ≤ 520.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 161038262?
The IUPAC name of CID 161038262 (CID 161038262) is not available.
What is the SMILES notation for CID 161038262?
The canonical SMILES for CID 161038262 is C.C.C.C.C#Cc1cccc(C(F)(F)F)c1CC(=O)OC.CC[Si](C#Cc1cccc(C(F)(F)F)c1CC(=O)OC)(CC)CC.COC(=O)Cc1c(Br)cccc1C(F)(F)F.COC(=O)Cc1c(C#Cc2nc(Cc3ccc(C4CCN([B]C=O)CC4)cc3)ncc2C(F)(F)F)cccc1C(F)(F)F.O=C(O)Cc1c(Br)cccc1C(F)(F)F.O=C[B]N1CCC(c2ccc(Cc3ncc(C(F)(F)F)c(Cl)n3)cc2)CC1.[H-].[K+].[K][K].[K][K].
What is the InChIKey of CID 161038262?
The InChIKey is PFYQAFZCASDTKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25BF6N3O3.C18H17BClF3N3O.C18H23F3O2Si.C12H9F3O2.C10H8BrF3O2.C9H6BrF3O2.4CH4.5K.H/c1-43-28(42)16-23-22(3-2-4-24(23)29(32,33)34)9-10-26-25(30(35,36)37)17-38-27(39-26)15-19-5-7-20(8-6-19)21-11-13-40(14-12-21)31-18-41;20-17-15(18(21,22)23)10-24-16(25-17)9-12-1-3-13(4-2-12)14-5-7-26(8-6-14)19-11-27;1-5-24(6-2,7-3)12-11-14-9-8-10-16(18(19,20)21)15(14)13-17(22)23-4;1-3-8-5-4-6-10(12(13,14)15)9(8)7-11(16)17-2;1-16-9(15)5-6-7(10(12,13)14)3-2-4-8(6)11;10-7-3-1-2-6(9(11,12)13)5(7)4-8(14)15;;;;;;;;;;/h2-8,17-18,21H,11-16H2,1H3;1-4,10-11,14H,5-9H2;8-10H,5-7,13H2,1-4H3;1,4-6H,7H2,2H3;2-4H,5H2,1H3;1-3H,4H2,(H,14,15);4*1H4;;;;;;/q;;;;;;;;;;;;;;+1;-1.
What are the key properties of CID 161038262?
CID 161038262 has a molecular weight of 2434.40 g/mol, XLogP of 20.58, 23 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161038262 is sourced from PubChem (CID 161038262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).