CID 160821795

C126H178BBr4Cl2LiN12NaO26PSi — CID 160821795

IUPAC—
SMILESC.C=C=N[Si](C)(C)C.C=CCO.C=CCOCC1CO1.CC(=O)c1cc(Br)ccc1O.CN1OC2(CC3(CCCCOC3)Oc3ccc(Br)cc32)N=C1N.CNO.CPC.Cl.ClCC1CO1.N#C/N=C1\CC2(CCCCOC2)Oc2ccc(Br)cc21.O=C1CC2(CCCCOC2)Oc2ccc(Br)cc21.O=C1CCCCOC1.OC1CCC=COC1.OC1CCCCOC1.[C-]#[N+]c1cccc(-c2ccc3c(c2)C2(CC4(CCCCOC4)O3)N=C(N)N(C)O2)c1.[C-]#[N+]c1cccc(B(O)O)c1.[CH2-]CCC.[H-].[Li+].[Na+]
InChIInChI=1S/C23H24N4O3.C16H20BrN3O3.C15H15BrN2O2.C14H15BrO3.C8H7BrO2.C7H6BNO2.C6H10O2.C6H12O2.2C6H10O2.C5H11NSi.C4H9.C3H5ClO.C3H6O.C2H7P.CH5NO.CH4.ClH.Li.Na.H/c1-25-18-7-5-6-16(12-18)17-8-9-20-19(13-17)23(26-21(24)27(2)30-23)14-22(29-20)10-3-4-11-28-15-22;1-20-14(18)19-16(23-20)9-15(6-2-3-7-21-10-15)22-13-5-4-11(17)8-12(13)16;16-11-3-4-14-12(7-11)13(18-10-17)8-15(20-14)5-1-2-6-19-9-15;15-10-3-4-13-11(7-10)12(16)8-14(18-13)5-1-2-6-17-9-14;1-5(10)7-4-6(9)2-3-8(7)11;1-9-7-4-2-3-6(5-7)8(10)11;1-2-3-7-4-6-5-8-6;3*7-6-3-1-2-4-8-5-6;1-5-6-7(2,3)4;1-3-4-2;4-1-3-2-5-3;1-2-3-4;1-3-2;1-2-3;;;;;/h5-9,12-13H,3-4,10-11,14-15H2,2H3,(H2,24,26);4-5,8H,2-3,6-7,9-10H2,1H3,(H2,18,19);3-4,7H,1-2,5-6,8-9H2;3-4,7H,1-2,5-6,8-9H2;2-4,11H,1H3;2-5,10-11H;2,6H,1,3-5H2;6-7H,1-5H2;1-5H2;2,4,6-7H,1,3,5H2;1H2,2-4H3;1,3-4H2,2H3;3H,1-2H2;2,4H,1,3H2;3H,1-2H3;2-3H,1H3;1H4;1H;;;/q;;;;;;;;;;;-1;;;;;;;2*+1;-1/b;;18-13+;;;;;;;;;;;;;;;;;;
InChIKeyHFWAMGZGHCHUKE-VQCNKEOQSA-N
MW2767.19 g/mol
LogP17.90
Rot. Bonds11

About CID 160821795

CID 160821795 (PubChem CID 160821795) has the molecular formula C126H178BBr4Cl2LiN12NaO26PSi and a molecular weight of 2767.19 g/mol.

Molecular Properties

Compound NameCID 160821795
PubChem CID160821795
Molecular FormulaC126H178BBr4Cl2LiN12NaO26PSi
Molecular Weight2767.19 g/mol
Exact Mass2760.87
IUPAC Name—
SMILESC.C=C=N[Si](C)(C)C.C=CCO.C=CCOCC1CO1.CC(=O)c1cc(Br)ccc1O.CN1OC2(CC3(CCCCOC3)Oc3ccc(Br)cc32)N=C1N.CNO.CPC.Cl.ClCC1CO1.N#C/N=C1\CC2(CCCCOC2)Oc2ccc(Br)cc21.O=C1CC2(CCCCOC2)Oc2ccc(Br)cc21.O=C1CCCCOC1.OC1CCC=COC1.OC1CCCCOC1.[C-]#[N+]c1cccc(-c2ccc3c(c2)C2(CC4(CCCCOC4)O3)N=C(N)N(C)O2)c1.[C-]#[N+]c1cccc(B(O)O)c1.[CH2-]CCC.[H-].[Li+].[Na+]
InChIInChI=1S/C23H24N4O3.C16H20BrN3O3.C15H15BrN2O2.C14H15BrO3.C8H7BrO2.C7H6BNO2.C6H10O2.C6H12O2.2C6H10O2.C5H11NSi.C4H9.C3H5ClO.C3H6O.C2H7P.CH5NO.CH4.ClH.Li.Na.H/c1-25-18-7-5-6-16(12-18)17-8-9-20-19(13-17)23(26-21(24)27(2)30-23)14-22(29-20)10-3-4-11-28-15-22;1-20-14(18)19-16(23-20)9-15(6-2-3-7-21-10-15)22-13-5-4-11(17)8-12(13)16;16-11-3-4-14-12(7-11)13(18-10-17)8-15(20-14)5-1-2-6-19-9-15;15-10-3-4-13-11(7-10)12(16)8-14(18-13)5-1-2-6-17-9-14;1-5(10)7-4-6(9)2-3-8(7)11;1-9-7-4-2-3-6(5-7)8(10)11;1-2-3-7-4-6-5-8-6;3*7-6-3-1-2-4-8-5-6;1-5-6-7(2,3)4;1-3-4-2;4-1-3-2-5-3;1-2-3-4;1-3-2;1-2-3;;;;;/h5-9,12-13H,3-4,10-11,14-15H2,2H3,(H2,24,26);4-5,8H,2-3,6-7,9-10H2,1H3,(H2,18,19);3-4,7H,1-2,5-6,8-9H2;3-4,7H,1-2,5-6,8-9H2;2-4,11H,1H3;2-5,10-11H;2,6H,1,3-5H2;6-7H,1-5H2;1-5H2;2,4,6-7H,1,3,5H2;1H2,2-4H3;1,3-4H2,2H3;3H,1-2H2;2,4H,1,3H2;3H,1-2H3;2-3H,1H3;1H4;1H;;;/q;;;;;;;;;;;-1;;;;;;;2*+1;-1/b;;18-13+;;;;;;;;;;;;;;;;;;
InChIKeyHFWAMGZGHCHUKE-VQCNKEOQSA-N
XLogP17.90
TPSA499.60 Ų
H-Bond Donors10
H-Bond Acceptors36
Rotatable Bonds11
Heavy Atoms175
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002767.19
LogP ≤ 517.90
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 160821795?
The IUPAC name of CID 160821795 (CID 160821795) is not available.
What is the SMILES notation for CID 160821795?
The canonical SMILES for CID 160821795 is C.C=C=N[Si](C)(C)C.C=CCO.C=CCOCC1CO1.CC(=O)c1cc(Br)ccc1O.CN1OC2(CC3(CCCCOC3)Oc3ccc(Br)cc32)N=C1N.CNO.CPC.Cl.ClCC1CO1.N#C/N=C1\CC2(CCCCOC2)Oc2ccc(Br)cc21.O=C1CC2(CCCCOC2)Oc2ccc(Br)cc21.O=C1CCCCOC1.OC1CCC=COC1.OC1CCCCOC1.[C-]#[N+]c1cccc(-c2ccc3c(c2)C2(CC4(CCCCOC4)O3)N=C(N)N(C)O2)c1.[C-]#[N+]c1cccc(B(O)O)c1.[CH2-]CCC.[H-].[Li+].[Na+].
What is the InChIKey of CID 160821795?
The InChIKey is HFWAMGZGHCHUKE-VQCNKEOQSA-N. The full InChI is InChI=1S/C23H24N4O3.C16H20BrN3O3.C15H15BrN2O2.C14H15BrO3.C8H7BrO2.C7H6BNO2.C6H10O2.C6H12O2.2C6H10O2.C5H11NSi.C4H9.C3H5ClO.C3H6O.C2H7P.CH5NO.CH4.ClH.Li.Na.H/c1-25-18-7-5-6-16(12-18)17-8-9-20-19(13-17)23(26-21(24)27(2)30-23)14-22(29-20)10-3-4-11-28-15-22;1-20-14(18)19-16(23-20)9-15(6-2-3-7-21-10-15)22-13-5-4-11(17)8-12(13)16;16-11-3-4-14-12(7-11)13(18-10-17)8-15(20-14)5-1-2-6-19-9-15;15-10-3-4-13-11(7-10)12(16)8-14(18-13)5-1-2-6-17-9-14;1-5(10)7-4-6(9)2-3-8(7)11;1-9-7-4-2-3-6(5-7)8(10)11;1-2-3-7-4-6-5-8-6;3*7-6-3-1-2-4-8-5-6;1-5-6-7(2,3)4;1-3-4-2;4-1-3-2-5-3;1-2-3-4;1-3-2;1-2-3;;;;;/h5-9,12-13H,3-4,10-11,14-15H2,2H3,(H2,24,26);4-5,8H,2-3,6-7,9-10H2,1H3,(H2,18,19);3-4,7H,1-2,5-6,8-9H2;3-4,7H,1-2,5-6,8-9H2;2-4,11H,1H3;2-5,10-11H;2,6H,1,3-5H2;6-7H,1-5H2;1-5H2;2,4,6-7H,1,3,5H2;1H2,2-4H3;1,3-4H2,2H3;3H,1-2H2;2,4H,1,3H2;3H,1-2H3;2-3H,1H3;1H4;1H;;;/q;;;;;;;;;;;-1;;;;;;;2*+1;-1/b;;18-13+;;;;;;;;;;;;;;;;;;.
What are the key properties of CID 160821795?
CID 160821795 has a molecular weight of 2767.19 g/mol, XLogP of 17.90, 11 rotatable bonds, 10 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160821795 is sourced from PubChem (CID 160821795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).