CID 160770219

C118H127B3Br2ClF15K5N14O10Si — CID 160770219

IUPAC—
SMILESC.C.C.C.C.C#Cc1ccc(F)cc1CC(N)=O.C[Si](C)(C)C#Cc1ccc(F)cc1CC(N)=O.NC(=O)Cc1cc(F)ccc1Br.NC(=O)Cc1cc(F)ccc1C#Cc1nc(Cc2ccc(C3CCN([B]C=O)CC3)cc2)ncc1C(F)(F)F.NC(=O)Cc1cc(F)ccc1CCc1nc(Cc2ccc(C3CCN([B]C=O)CC3)cc2)ncc1C(F)(F)F.O=C(O)Cc1cc(F)ccc1Br.O=C[B]N1CCC(c2ccc(Cc3ncc(C(F)(F)F)c(Cl)n3)cc2)CC1.[H-].[K+].[K][K].[K][K]
InChIInChI=1S/C28H28BF4N4O2.C28H24BF4N4O2.C18H17BClF3N3O.C13H16FNOSi.C10H8FNO.C8H7BrFNO.C8H6BrFO2.5CH4.5K.H/c2*30-23-7-5-20(22(14-23)15-26(34)39)6-8-25-24(28(31,32)33)16-35-27(36-25)13-18-1-3-19(4-2-18)21-9-11-37(12-10-21)29-17-38;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(2,3)7-6-10-4-5-12(14)8-11(10)9-13(15)16;1-2-7-3-4-9(11)5-8(7)6-10(12)13;2*9-7-2-1-6(10)3-5(7)4-8(11)12;;;;;;;;;;;/h1-5,7,14,16-17,21H,6,8-13,15H2,(H2,34,39);1-5,7,14,16-17,21H,9-13,15H2,(H2,34,39);1-4,10-11,14H,5-9H2;4-5,8H,9H2,1-3H3,(H2,15,16);1,3-5H,6H2,(H2,12,13);1-3H,4H2,(H2,11,12);1-3H,4H2,(H,11,12);5*1H4;;;;;;/q;;;;;;;;;;;;;;;;+1;-1
InChIKeyFGPHQEYODYRYCX-UHFFFAOYSA-N
MW2637.64 g/mol
LogP16.92
Rot. Bonds30

About CID 160770219

CID 160770219 (PubChem CID 160770219) has the molecular formula C118H127B3Br2ClF15K5N14O10Si and a molecular weight of 2637.64 g/mol.

Molecular Properties

Compound NameCID 160770219
PubChem CID160770219
Molecular FormulaC118H127B3Br2ClF15K5N14O10Si
Molecular Weight2637.64 g/mol
Exact Mass2633.59
IUPAC Name—
SMILESC.C.C.C.C.C#Cc1ccc(F)cc1CC(N)=O.C[Si](C)(C)C#Cc1ccc(F)cc1CC(N)=O.NC(=O)Cc1cc(F)ccc1Br.NC(=O)Cc1cc(F)ccc1C#Cc1nc(Cc2ccc(C3CCN([B]C=O)CC3)cc2)ncc1C(F)(F)F.NC(=O)Cc1cc(F)ccc1CCc1nc(Cc2ccc(C3CCN([B]C=O)CC3)cc2)ncc1C(F)(F)F.O=C(O)Cc1cc(F)ccc1Br.O=C[B]N1CCC(c2ccc(Cc3ncc(C(F)(F)F)c(Cl)n3)cc2)CC1.[H-].[K+].[K][K].[K][K]
InChIInChI=1S/C28H28BF4N4O2.C28H24BF4N4O2.C18H17BClF3N3O.C13H16FNOSi.C10H8FNO.C8H7BrFNO.C8H6BrFO2.5CH4.5K.H/c2*30-23-7-5-20(22(14-23)15-26(34)39)6-8-25-24(28(31,32)33)16-35-27(36-25)13-18-1-3-19(4-2-18)21-9-11-37(12-10-21)29-17-38;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(2,3)7-6-10-4-5-12(14)8-11(10)9-13(15)16;1-2-7-3-4-9(11)5-8(7)6-10(12)13;2*9-7-2-1-6(10)3-5(7)4-8(11)12;;;;;;;;;;;/h1-5,7,14,16-17,21H,6,8-13,15H2,(H2,34,39);1-5,7,14,16-17,21H,9-13,15H2,(H2,34,39);1-4,10-11,14H,5-9H2;4-5,8H,9H2,1-3H3,(H2,15,16);1,3-5H,6H2,(H2,12,13);1-3H,4H2,(H2,11,12);1-3H,4H2,(H,11,12);5*1H4;;;;;;/q;;;;;;;;;;;;;;;;+1;-1
InChIKeyFGPHQEYODYRYCX-UHFFFAOYSA-N
XLogP16.92
TPSA391.02 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds30
Heavy Atoms169
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002637.64
LogP ≤ 516.92
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'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 160770219?
The IUPAC name of CID 160770219 (CID 160770219) is not available.
What is the SMILES notation for CID 160770219?
The canonical SMILES for CID 160770219 is C.C.C.C.C.C#Cc1ccc(F)cc1CC(N)=O.C[Si](C)(C)C#Cc1ccc(F)cc1CC(N)=O.NC(=O)Cc1cc(F)ccc1Br.NC(=O)Cc1cc(F)ccc1C#Cc1nc(Cc2ccc(C3CCN([B]C=O)CC3)cc2)ncc1C(F)(F)F.NC(=O)Cc1cc(F)ccc1CCc1nc(Cc2ccc(C3CCN([B]C=O)CC3)cc2)ncc1C(F)(F)F.O=C(O)Cc1cc(F)ccc1Br.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 160770219?
The InChIKey is FGPHQEYODYRYCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28BF4N4O2.C28H24BF4N4O2.C18H17BClF3N3O.C13H16FNOSi.C10H8FNO.C8H7BrFNO.C8H6BrFO2.5CH4.5K.H/c2*30-23-7-5-20(22(14-23)15-26(34)39)6-8-25-24(28(31,32)33)16-35-27(36-25)13-18-1-3-19(4-2-18)21-9-11-37(12-10-21)29-17-38;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(2,3)7-6-10-4-5-12(14)8-11(10)9-13(15)16;1-2-7-3-4-9(11)5-8(7)6-10(12)13;2*9-7-2-1-6(10)3-5(7)4-8(11)12;;;;;;;;;;;/h1-5,7,14,16-17,21H,6,8-13,15H2,(H2,34,39);1-5,7,14,16-17,21H,9-13,15H2,(H2,34,39);1-4,10-11,14H,5-9H2;4-5,8H,9H2,1-3H3,(H2,15,16);1,3-5H,6H2,(H2,12,13);1-3H,4H2,(H2,11,12);1-3H,4H2,(H,11,12);5*1H4;;;;;;/q;;;;;;;;;;;;;;;;+1;-1.
What are the key properties of CID 160770219?
CID 160770219 has a molecular weight of 2637.64 g/mol, XLogP of 16.92, 30 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160770219 is sourced from PubChem (CID 160770219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).