CID 159269916

C92H96B2Br2ClF11K10N6O12Si — CID 159269916

IUPAC—
SMILESC.C.C.C#Cc1cc(F)ccc1CC(=O)OC.COC(=O)Cc1ccc(F)cc1Br.COC(=O)Cc1ccc(F)cc1C#C[Si](C)(C)C.COC(=O)Cc1ccc(F)cc1C#Cc1nc(Cc2ccc(C3CCN([B]C=O)CC3)cc2)ncc1C(F)(F)F.O=C(O)Cc1ccc(F)cc1Br.O=C[B]N1CCC(c2ccc(Cc3ncc(C(F)(F)F)c(Cl)n3)cc2)CC1.[H-].[H-].[K+].[K+].[K][K].[K][K].[K][K].[K][K]
InChIInChI=1S/C29H25BF4N3O3.C18H17BClF3N3O.C14H17FO2Si.C11H9FO2.C9H8BrFO2.C8H6BrFO2.3CH4.10K.2H/c1-40-28(39)16-23-6-8-24(31)15-22(23)7-9-26-25(29(32,33)34)17-35-27(36-26)14-19-2-4-20(5-3-19)21-10-12-37(13-11-21)30-18-38;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;1-17-14(16)10-11-5-6-13(15)9-12(11)7-8-18(2,3)4;1-3-8-6-10(12)5-4-9(8)7-11(13)14-2;1-13-9(12)4-6-2-3-7(11)5-8(6)10;9-7-4-6(10)2-1-5(7)3-8(11)12;;;;;;;;;;;;;;;/h2-6,8,15,17-18,21H,10-14,16H2,1H3;1-4,10-11,14H,5-9H2;5-6,9H,10H2,1-4H3;1,4-6H,7H2,2H3;2-3,5H,4H2,1H3;1-2,4H,3H2,(H,11,12);3*1H4;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;2*+1;2*-1
InChIKeyIDVKLKNOSTVXJJ-UHFFFAOYSA-N
MW2322.74 g/mol
LogP9.96
Rot. Bonds20

About CID 159269916

CID 159269916 (PubChem CID 159269916) has the molecular formula C92H96B2Br2ClF11K10N6O12Si and a molecular weight of 2322.74 g/mol.

Molecular Properties

Compound NameCID 159269916
PubChem CID159269916
Molecular FormulaC92H96B2Br2ClF11K10N6O12Si
Molecular Weight2322.74 g/mol
Exact Mass2318.13
IUPAC Name—
SMILESC.C.C.C#Cc1cc(F)ccc1CC(=O)OC.COC(=O)Cc1ccc(F)cc1Br.COC(=O)Cc1ccc(F)cc1C#C[Si](C)(C)C.COC(=O)Cc1ccc(F)cc1C#Cc1nc(Cc2ccc(C3CCN([B]C=O)CC3)cc2)ncc1C(F)(F)F.O=C(O)Cc1ccc(F)cc1Br.O=C[B]N1CCC(c2ccc(Cc3ncc(C(F)(F)F)c(Cl)n3)cc2)CC1.[H-].[H-].[K+].[K+].[K][K].[K][K].[K][K].[K][K]
InChIInChI=1S/C29H25BF4N3O3.C18H17BClF3N3O.C14H17FO2Si.C11H9FO2.C9H8BrFO2.C8H6BrFO2.3CH4.10K.2H/c1-40-28(39)16-23-6-8-24(31)15-22(23)7-9-26-25(29(32,33)34)17-35-27(36-26)14-19-2-4-20(5-3-19)21-10-12-37(13-11-21)30-18-38;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;1-17-14(16)10-11-5-6-13(15)9-12(11)7-8-18(2,3)4;1-3-8-6-10(12)5-4-9(8)7-11(13)14-2;1-13-9(12)4-6-2-3-7(11)5-8(6)10;9-7-4-6(10)2-1-5(7)3-8(11)12;;;;;;;;;;;;;;;/h2-6,8,15,17-18,21H,10-14,16H2,1H3;1-4,10-11,14H,5-9H2;5-6,9H,10H2,1-4H3;1,4-6H,7H2,2H3;2-3,5H,4H2,1H3;1-2,4H,3H2,(H,11,12);3*1H4;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;2*+1;2*-1
InChIKeyIDVKLKNOSTVXJJ-UHFFFAOYSA-N
XLogP9.96
TPSA234.68 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds20
Heavy Atoms137
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002322.74
LogP ≤ 59.96
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 159269916?
The IUPAC name of CID 159269916 (CID 159269916) is not available.
What is the SMILES notation for CID 159269916?
The canonical SMILES for CID 159269916 is C.C.C.C#Cc1cc(F)ccc1CC(=O)OC.COC(=O)Cc1ccc(F)cc1Br.COC(=O)Cc1ccc(F)cc1C#C[Si](C)(C)C.COC(=O)Cc1ccc(F)cc1C#Cc1nc(Cc2ccc(C3CCN([B]C=O)CC3)cc2)ncc1C(F)(F)F.O=C(O)Cc1ccc(F)cc1Br.O=C[B]N1CCC(c2ccc(Cc3ncc(C(F)(F)F)c(Cl)n3)cc2)CC1.[H-].[H-].[K+].[K+].[K][K].[K][K].[K][K].[K][K].
What is the InChIKey of CID 159269916?
The InChIKey is IDVKLKNOSTVXJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25BF4N3O3.C18H17BClF3N3O.C14H17FO2Si.C11H9FO2.C9H8BrFO2.C8H6BrFO2.3CH4.10K.2H/c1-40-28(39)16-23-6-8-24(31)15-22(23)7-9-26-25(29(32,33)34)17-35-27(36-26)14-19-2-4-20(5-3-19)21-10-12-37(13-11-21)30-18-38;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;1-17-14(16)10-11-5-6-13(15)9-12(11)7-8-18(2,3)4;1-3-8-6-10(12)5-4-9(8)7-11(13)14-2;1-13-9(12)4-6-2-3-7(11)5-8(6)10;9-7-4-6(10)2-1-5(7)3-8(11)12;;;;;;;;;;;;;;;/h2-6,8,15,17-18,21H,10-14,16H2,1H3;1-4,10-11,14H,5-9H2;5-6,9H,10H2,1-4H3;1,4-6H,7H2,2H3;2-3,5H,4H2,1H3;1-2,4H,3H2,(H,11,12);3*1H4;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;2*+1;2*-1.
What are the key properties of CID 159269916?
CID 159269916 has a molecular weight of 2322.74 g/mol, XLogP of 9.96, 20 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159269916 is sourced from PubChem (CID 159269916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).