CID 159519492

C226H188B2BrCl6F36I2MnN31Na2O30S2 — CID 159519492

IUPAC—
SMILESC.C#Cc1cnc2cccnn12.CC(=O)OCc1ccc([N+](=O)[O-])cc1C(F)(F)F.CC(=O)[O-].CN1CCNCC1.Cc1ccc(C(=O)Cc2ccc(C=O)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12.Cc1ccc(C(=O)Cc2ccc(C=O)c(C(F)(F)F)c2)cc1I.Cc1ccc(C(=O)Cc2ccc(CCl)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12.Cc1ccc(C(=O)Cc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12.Cc1ccc(C(=O)Cc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12.Cc1ccc(C(=O)Cc2ccc(CO)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12.Cc1ccc(C(=O)Cl)cc1I.Cc1ccc([N+](=O)[O-])cc1C(F)(F)F.Cl.Cl.Nc1ccc(C=O)c(C(F)(F)F)c1.O=Cc1ccc([N+](=O)[O-])cc1C(F)(F)F.O=S(Cl)Cl.O=[Mn]=O.O=[N+]([O-])c1ccc(CBr)c(C(F)(F)F)c1.O=[N+]([O-])c1ccc(CO)c(C(F)(F)F)c1.[B].[B]=NS.[H-].[Na+].[Na+]
InChIInChI=1S/2C30H28F3N5O.C25H17ClF3N3O.C25H18F3N3O2.C25H16F3N3O2.C17H12F3IO2.C10H8F3NO4.C8H5BrF3NO2.C8H6ClIO.C8H6F3NO3.C8H4F3NO3.C8H6F3NO2.C8H6F3NO.C8H5N3.C5H12N2.C2H4O2.CH4.BHNS.B.Cl2OS.2ClH.Mn.2Na.2O.H/c2*1-21-5-7-24(18-23(21)9-10-26-19-34-29-4-3-11-35-38(26)29)28(39)17-22-6-8-25(27(16-22)30(31,32)33)20-37-14-12-36(2)13-15-37;1-16-4-6-19(13-18(16)8-9-21-15-30-24-3-2-10-31-32(21)24)23(33)12-17-5-7-20(14-26)22(11-17)25(27,28)29;2*1-16-4-6-19(13-18(16)8-9-21-14-29-24-3-2-10-30-31(21)24)23(33)12-17-5-7-20(15-32)22(11-17)25(26,27)28;1-10-2-4-12(8-15(10)21)16(23)7-11-3-5-13(9-22)14(6-11)17(18,19)20;1-6(15)18-5-7-2-3-8(14(16)17)4-9(7)10(11,12)13;9-4-5-1-2-6(13(14)15)3-7(5)8(10,11)12;1-5-2-3-6(8(9)11)4-7(5)10;2*9-8(10,11)7-3-6(12(14)15)2-1-5(7)4-13;1-5-2-3-6(12(13)14)4-7(5)8(9,10)11;9-8(10,11)7-3-6(12)2-1-5(7)4-13;1-2-7-6-9-8-4-3-5-10-11(7)8;1-7-4-2-6-3-5-7;1-2(3)4;;1-2-3;;1-4(2)3;;;;;;;;/h2*3-8,11,16,18-19H,12-15,17,20H2,1-2H3;2-7,10-11,13,15H,12,14H2,1H3;2-7,10-11,13-14,32H,12,15H2,1H3;2-7,10-11,13-15H,12H2,1H3;2-6,8-9H,7H2,1H3;2-4H,5H2,1H3;1-3H,4H2;2-4H,1H3;1-3,13H,4H2;1-4H;2-4H,1H3;1-4H,12H2;1,3-6H;6H,2-5H2,1H3;1H3,(H,3,4);1H4;3H;;;2*1H;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;2*+1;;;-1/p-1
InChIKeyWREVQOGXUMYCDE-UHFFFAOYSA-M
MW5235.21 g/mol
LogP42.71
Rot. Bonds38

About CID 159519492

CID 159519492 (PubChem CID 159519492) has the molecular formula C226H188B2BrCl6F36I2MnN31Na2O30S2 and a molecular weight of 5235.21 g/mol.

Molecular Properties

Compound NameCID 159519492
PubChem CID159519492
Molecular FormulaC226H188B2BrCl6F36I2MnN31Na2O30S2
Molecular Weight5235.21 g/mol
Exact Mass5228.78
IUPAC Name—
SMILESC.C#Cc1cnc2cccnn12.CC(=O)OCc1ccc([N+](=O)[O-])cc1C(F)(F)F.CC(=O)[O-].CN1CCNCC1.Cc1ccc(C(=O)Cc2ccc(C=O)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12.Cc1ccc(C(=O)Cc2ccc(C=O)c(C(F)(F)F)c2)cc1I.Cc1ccc(C(=O)Cc2ccc(CCl)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12.Cc1ccc(C(=O)Cc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12.Cc1ccc(C(=O)Cc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12.Cc1ccc(C(=O)Cc2ccc(CO)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12.Cc1ccc(C(=O)Cl)cc1I.Cc1ccc([N+](=O)[O-])cc1C(F)(F)F.Cl.Cl.Nc1ccc(C=O)c(C(F)(F)F)c1.O=Cc1ccc([N+](=O)[O-])cc1C(F)(F)F.O=S(Cl)Cl.O=[Mn]=O.O=[N+]([O-])c1ccc(CBr)c(C(F)(F)F)c1.O=[N+]([O-])c1ccc(CO)c(C(F)(F)F)c1.[B].[B]=NS.[H-].[Na+].[Na+]
InChIInChI=1S/2C30H28F3N5O.C25H17ClF3N3O.C25H18F3N3O2.C25H16F3N3O2.C17H12F3IO2.C10H8F3NO4.C8H5BrF3NO2.C8H6ClIO.C8H6F3NO3.C8H4F3NO3.C8H6F3NO2.C8H6F3NO.C8H5N3.C5H12N2.C2H4O2.CH4.BHNS.B.Cl2OS.2ClH.Mn.2Na.2O.H/c2*1-21-5-7-24(18-23(21)9-10-26-19-34-29-4-3-11-35-38(26)29)28(39)17-22-6-8-25(27(16-22)30(31,32)33)20-37-14-12-36(2)13-15-37;1-16-4-6-19(13-18(16)8-9-21-15-30-24-3-2-10-31-32(21)24)23(33)12-17-5-7-20(14-26)22(11-17)25(27,28)29;2*1-16-4-6-19(13-18(16)8-9-21-14-29-24-3-2-10-30-31(21)24)23(33)12-17-5-7-20(15-32)22(11-17)25(26,27)28;1-10-2-4-12(8-15(10)21)16(23)7-11-3-5-13(9-22)14(6-11)17(18,19)20;1-6(15)18-5-7-2-3-8(14(16)17)4-9(7)10(11,12)13;9-4-5-1-2-6(13(14)15)3-7(5)8(10,11)12;1-5-2-3-6(8(9)11)4-7(5)10;2*9-8(10,11)7-3-6(12(14)15)2-1-5(7)4-13;1-5-2-3-6(12(13)14)4-7(5)8(9,10)11;9-8(10,11)7-3-6(12)2-1-5(7)4-13;1-2-7-6-9-8-4-3-5-10-11(7)8;1-7-4-2-6-3-5-7;1-2(3)4;;1-2-3;;1-4(2)3;;;;;;;;/h2*3-8,11,16,18-19H,12-15,17,20H2,1-2H3;2-7,10-11,13,15H,12,14H2,1H3;2-7,10-11,13-14,32H,12,15H2,1H3;2-7,10-11,13-15H,12H2,1H3;2-6,8-9H,7H2,1H3;2-4H,5H2,1H3;1-3H,4H2;2-4H,1H3;1-3,13H,4H2;1-4H;2-4H,1H3;1-4H,12H2;1,3-6H;6H,2-5H2,1H3;1H3,(H,3,4);1H4;3H;;;2*1H;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;2*+1;;;-1/p-1
InChIKeyWREVQOGXUMYCDE-UHFFFAOYSA-M
XLogP42.71
TPSA809.32 Ų
H-Bond Donors5
H-Bond Acceptors57
Rotatable Bonds38
Heavy Atoms339
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5005235.21
LogP ≤ 542.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1057

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Related Compounds

[4-Amino-2-(trifluoromethyl)phenyl]methanol;2-[4-(chloromethyl)-3-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]ethanone;deuterio(fluoro)methane;3-ethynylimidazo[1,2-b]pyridazine;2-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]ethanone;2-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-1-(3-iodo-4-methylphenyl)ethanone;bis(1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone);3-iodo-4-methylbenzoic acid;3-iodo-4-methylbenzoyl chloride;methane;methanol;1-methylpiperazine;4-nitro-2-(trifluoromethyl)benzoic acid;[4-nitro-2-(trifluoromethyl)phenyl]methanol;dihydrochloride
CID 157287692
3-bromoimidazo[1,2-b]pyridazine;1-(bromomethyl)-4-nitro-2-(trifluoromethyl)benzene;tert-butyl 4-[[4-amino-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[4-[(3-iodo-4-methylbenzoyl)amino]-2-methylphenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[4-nitro-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate;3-ethynylimidazo[1,2-b]pyridazine;3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide;2-imidazo[1,2-b]pyridazin-3-ylethynyl(trimethyl)silane;3-iodo-4-methylbenzoic acid;3-iodo-4-methylbenzoyl chloride;3-iodo-4-methyl-N-[3-methyl-4-(piperazin-1-ylmethyl)phenyl]benzamide;1-methyl-4-nitro-2-(trifluoromethyl)benzene
CID 158248575
[4-Amino-2-(trifluoromethyl)phenyl]methanol;2-[4-(chloromethyl)-3-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]ethanone;deuterio(fluoro)methane;3-ethynylimidazo[1,2-b]pyridazine;2-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]ethanone;2-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-1-(3-iodo-4-methylphenyl)ethanone;1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;3-iodo-4-methylbenzoic acid;3-iodo-4-methylbenzoyl chloride;methanol;1-methylpiperazine;4-nitro-2-(trifluoromethyl)benzoic acid;[4-nitro-2-(trifluoromethyl)phenyl]methanol;hydrochloride
CID 158309508
CID 158431023
CID 158431023
CID 158526554
CID 158526554
CID 158878814
CID 158878814
4-Amino-2-(trifluoromethyl)benzaldehyde;3-bromoimidazo[1,2-b]pyridazine;3-ethynyl-4-methylbenzoic acid;3-ethynyl-4-methylbenzoyl chloride;1-(3-ethynyl-4-methylphenyl)-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;4-[2-(3-ethynyl-4-methylphenyl)-2-oxoethyl]-2-(trifluoromethyl)benzaldehyde;bis(1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone);1-methylpiperidine;thionyl dichloride;dihydrochloride
CID 158925424
CID 159596317
CID 159596317
CID 161825968
CID 161825968
CID 165022855
CID 165022855

Frequently Asked Questions

What is the IUPAC name of CID 159519492?
The IUPAC name of CID 159519492 (CID 159519492) is not available.
What is the SMILES notation for CID 159519492?
The canonical SMILES for CID 159519492 is C.C#Cc1cnc2cccnn12.CC(=O)OCc1ccc([N+](=O)[O-])cc1C(F)(F)F.CC(=O)[O-].CN1CCNCC1.Cc1ccc(C(=O)Cc2ccc(C=O)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12.Cc1ccc(C(=O)Cc2ccc(C=O)c(C(F)(F)F)c2)cc1I.Cc1ccc(C(=O)Cc2ccc(CCl)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12.Cc1ccc(C(=O)Cc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12.Cc1ccc(C(=O)Cc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12.Cc1ccc(C(=O)Cc2ccc(CO)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12.Cc1ccc(C(=O)Cl)cc1I.Cc1ccc([N+](=O)[O-])cc1C(F)(F)F.Cl.Cl.Nc1ccc(C=O)c(C(F)(F)F)c1.O=Cc1ccc([N+](=O)[O-])cc1C(F)(F)F.O=S(Cl)Cl.O=[Mn]=O.O=[N+]([O-])c1ccc(CBr)c(C(F)(F)F)c1.O=[N+]([O-])c1ccc(CO)c(C(F)(F)F)c1.[B].[B]=NS.[H-].[Na+].[Na+].
What is the InChIKey of CID 159519492?
The InChIKey is WREVQOGXUMYCDE-UHFFFAOYSA-M. The full InChI is InChI=1S/2C30H28F3N5O.C25H17ClF3N3O.C25H18F3N3O2.C25H16F3N3O2.C17H12F3IO2.C10H8F3NO4.C8H5BrF3NO2.C8H6ClIO.C8H6F3NO3.C8H4F3NO3.C8H6F3NO2.C8H6F3NO.C8H5N3.C5H12N2.C2H4O2.CH4.BHNS.B.Cl2OS.2ClH.Mn.2Na.2O.H/c2*1-21-5-7-24(18-23(21)9-10-26-19-34-29-4-3-11-35-38(26)29)28(39)17-22-6-8-25(27(16-22)30(31,32)33)20-37-14-12-36(2)13-15-37;1-16-4-6-19(13-18(16)8-9-21-15-30-24-3-2-10-31-32(21)24)23(33)12-17-5-7-20(14-26)22(11-17)25(27,28)29;2*1-16-4-6-19(13-18(16)8-9-21-14-29-24-3-2-10-30-31(21)24)23(33)12-17-5-7-20(15-32)22(11-17)25(26,27)28;1-10-2-4-12(8-15(10)21)16(23)7-11-3-5-13(9-22)14(6-11)17(18,19)20;1-6(15)18-5-7-2-3-8(14(16)17)4-9(7)10(11,12)13;9-4-5-1-2-6(13(14)15)3-7(5)8(10,11)12;1-5-2-3-6(8(9)11)4-7(5)10;2*9-8(10,11)7-3-6(12(14)15)2-1-5(7)4-13;1-5-2-3-6(12(13)14)4-7(5)8(9,10)11;9-8(10,11)7-3-6(12)2-1-5(7)4-13;1-2-7-6-9-8-4-3-5-10-11(7)8;1-7-4-2-6-3-5-7;1-2(3)4;;1-2-3;;1-4(2)3;;;;;;;;/h2*3-8,11,16,18-19H,12-15,17,20H2,1-2H3;2-7,10-11,13,15H,12,14H2,1H3;2-7,10-11,13-14,32H,12,15H2,1H3;2-7,10-11,13-15H,12H2,1H3;2-6,8-9H,7H2,1H3;2-4H,5H2,1H3;1-3H,4H2;2-4H,1H3;1-3,13H,4H2;1-4H;2-4H,1H3;1-4H,12H2;1,3-6H;6H,2-5H2,1H3;1H3,(H,3,4);1H4;3H;;;2*1H;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;2*+1;;;-1/p-1.
What are the key properties of CID 159519492?
CID 159519492 has a molecular weight of 5235.21 g/mol, XLogP of 42.71, 38 rotatable bonds, 5 hydrogen bond donors, and 57 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159519492 is sourced from PubChem (CID 159519492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).