4-[2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]aniline;1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium;1-chloro-2-(2-chlorophenyl)benzene;5-[4-[1,1,1,3,3,3-hexafluoro-2-(4-pyrido[4,3-b]indol-5-ylphenyl)propan-2-yl]phenyl]pyrido[4,3-b]indole;trifluoroborane;fluoride

C91H81BCl2F16N8 — CID 160625948

IUPAC4-[2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]aniline;1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium;1-chloro-2-(2-chlorophenyl)benzene;5-[4-[1,1,1,3,3,3-hexafluoro-2-(4-pyrido[4,3-b]indol-5-ylphenyl)propan-2-yl]phenyl]pyrido[4,3-b]indole;trifluoroborane;fluoride
SMILESCC(C)c1cccc(C(C)C)c1N1C=[N+](c2c(C(C)C)cccc2C(C)C)CC1.Clc1ccccc1-c1ccccc1Cl.FB(F)F.FC(F)(F)C(c1ccc(-n2c3ccccc3c3cnccc32)cc1)(c1ccc(-n2c3ccccc3c3cnccc32)cc1)C(F)(F)F.Nc1ccc(C(c2ccc(N)cc2)(C(F)(F)F)C(F)(F)F)cc1.[F-]
InChIInChI=1S/C37H22F6N4.C27H39N2.C15H12F6N2.C12H8Cl2.BF3.FH/c38-36(39,40)35(37(41,42)43,23-9-13-25(14-10-23)46-31-7-3-1-5-27(31)29-21-44-19-17-33(29)46)24-11-15-26(16-12-24)47-32-8-4-2-6-28(32)30-22-45-20-18-34(30)47;1-18(2)22-11-9-12-23(19(3)4)26(22)28-15-16-29(17-28)27-24(20(5)6)13-10-14-25(27)21(7)8;16-14(17,18)13(15(19,20)21,9-1-5-11(22)6-2-9)10-3-7-12(23)8-4-10;13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14;2-1(3)4;/h1-22H;9-14,17-21H,15-16H2,1-8H3;1-8H,22-23H2;1-8H;;1H/q;+1;;;;/p-1
InChIKeyRHHLDUKETLFIDF-UHFFFAOYSA-M
MW1672.39 g/mol
LogP24.26
Rot. Bonds13

About 4-[2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]aniline;1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium;1-chloro-2-(2-chlorophenyl)benzene;5-[4-[1,1,1,3,3,3-hexafluoro-2-(4-pyrido[4,3-b]indol-5-ylphenyl)propan-2-yl]phenyl]pyrido[4,3-b]indole;trifluoroborane;fluoride

4-[2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]aniline;1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium;1-chloro-2-(2-chlorophenyl)benzene;5-[4-[1,1,1,3,3,3-hexafluoro-2-(4-pyrido[4,3-b]indol-5-ylphenyl)propan-2-yl]phenyl]pyrido[4,3-b]indole;trifluoroborane;fluoride (PubChem CID 160625948) has the molecular formula C91H81BCl2F16N8 and a molecular weight of 1672.39 g/mol. Its IUPAC name is 4-[2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]aniline;1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium;1-chloro-2-(2-chlorophenyl)benzene;5-[4-[1,1,1,3,3,3-hexafluoro-2-(4-pyrido[4,3-b]indol-5-ylphenyl)propan-2-yl]phenyl]pyrido[4,3-b]indole;trifluoroborane;fluoride.

Molecular Properties

Compound Name4-[2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]aniline;1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium;1-chloro-2-(2-chlorophenyl)benzene;5-[4-[1,1,1,3,3,3-hexafluoro-2-(4-pyrido[4,3-b]indol-5-ylphenyl)propan-2-yl]phenyl]pyrido[4,3-b]indole;trifluoroborane;fluoride
PubChem CID160625948
Molecular FormulaC91H81BCl2F16N8
Molecular Weight1672.39 g/mol
Exact Mass1670.58
IUPAC Name4-[2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]aniline;1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium;1-chloro-2-(2-chlorophenyl)benzene;5-[4-[1,1,1,3,3,3-hexafluoro-2-(4-pyrido[4,3-b]indol-5-ylphenyl)propan-2-yl]phenyl]pyrido[4,3-b]indole;trifluoroborane;fluoride
SMILESCC(C)c1cccc(C(C)C)c1N1C=[N+](c2c(C(C)C)cccc2C(C)C)CC1.Clc1ccccc1-c1ccccc1Cl.FB(F)F.FC(F)(F)C(c1ccc(-n2c3ccccc3c3cnccc32)cc1)(c1ccc(-n2c3ccccc3c3cnccc32)cc1)C(F)(F)F.Nc1ccc(C(c2ccc(N)cc2)(C(F)(F)F)C(F)(F)F)cc1.[F-]
InChIInChI=1S/C37H22F6N4.C27H39N2.C15H12F6N2.C12H8Cl2.BF3.FH/c38-36(39,40)35(37(41,42)43,23-9-13-25(14-10-23)46-31-7-3-1-5-27(31)29-21-44-19-17-33(29)46)24-11-15-26(16-12-24)47-32-8-4-2-6-28(32)30-22-45-20-18-34(30)47;1-18(2)22-11-9-12-23(19(3)4)26(22)28-15-16-29(17-28)27-24(20(5)6)13-10-14-25(27)21(7)8;16-14(17,18)13(15(19,20)21,9-1-5-11(22)6-2-9)10-3-7-12(23)8-4-10;13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14;2-1(3)4;/h1-22H;9-14,17-21H,15-16H2,1-8H3;1-8H,22-23H2;1-8H;;1H/q;+1;;;;/p-1
InChIKeyRHHLDUKETLFIDF-UHFFFAOYSA-M
XLogP24.26
TPSA93.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms118
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001672.39
LogP ≤ 524.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-[2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]aniline;1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium;1-chloro-2-(2-chlorophenyl)benzene;5-[4-[1,1,1,3,3,3-hexafluoro-2-(4-pyrido[4,3-b]indol-5-ylphenyl)propan-2-yl]phenyl]pyrido[4,3-b]indole;trifluoroborane;fluoride with MolForge

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Related Compounds

3,3'-((2,6-Dichlorophenyl)methylene)bis(1-(perfluoropyridin-4-yl)-1h-indole)
CID 145864645
3-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-(4-fluorophenyl)indol-1-yl]-N-(1-piperazin-2-ylethenyl)propan-1-amine
CID 145323506
4-[2-(4-Aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]aniline;1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium;4-chloro-3-(4-chloro-3-pyridinyl)pyridine;8-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]propan-2-yl]phenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;methane
CID 159003465
4-[2-(4-Aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]aniline;1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium;4-chloro-3-(4-chloro-3-pyridinyl)pyridine;8-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]propan-2-yl]phenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;trifluoroborane;fluoride
CID 159551506
4-[2-(4-Aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]aniline;1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidine;1-chloro-2-(2-chlorophenyl)benzene;5-[4-[1,1,1,3,3,3-hexafluoro-2-(4-pyrido[4,3-b]indol-5-ylphenyl)propan-2-yl]phenyl]pyrido[4,3-b]indole;trifluoroborane;fluoride
CID 159719493
5-[1-[(2-Chlorophenyl)methyl]indol-5-yl]-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 68460053
9-phenyl-3-[9-phenyl-6-[5-(4,4,5,5-tetramethyl-1H-imidazol-2-yl)-3-pyridinyl]carbazol-3-yl]-6-[5-(4,4,5,5-tetramethyl-1-phenylimidazol-2-yl)-3-pyridinyl]carbazole
CID 135250318
2-chloro-4-iodopyridine;3,6-ditert-butyl-9H-carbazole;3,6-ditert-butyl-9-(2-chloro-4-pyridinyl)carbazole
CID 157690565
1,3-Bis[2,6-di(propan-2-yl)phenyl]pyrrole;2-[2-(2-chlorophenyl)ethynyl]pyridine;2,6-di(propan-2-yl)aniline;1-[2,6-di(propan-2-yl)phenyl]-2-pyridin-2-ylindole;chloride
CID 160200510

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]aniline;1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium;1-chloro-2-(2-chlorophenyl)benzene;5-[4-[1,1,1,3,3,3-hexafluoro-2-(4-pyrido[4,3-b]indol-5-ylphenyl)propan-2-yl]phenyl]pyrido[4,3-b]indole;trifluoroborane;fluoride?
The IUPAC name of 4-[2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]aniline;1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium;1-chloro-2-(2-chlorophenyl)benzene;5-[4-[1,1,1,3,3,3-hexafluoro-2-(4-pyrido[4,3-b]indol-5-ylphenyl)propan-2-yl]phenyl]pyrido[4,3-b]indole;trifluoroborane;fluoride (CID 160625948) is 4-[2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]aniline;1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium;1-chloro-2-(2-chlorophenyl)benzene;5-[4-[1,1,1,3,3,3-hexafluoro-2-(4-pyrido[4,3-b]indol-5-ylphenyl)propan-2-yl]phenyl]pyrido[4,3-b]indole;trifluoroborane;fluoride.
What is the SMILES notation for 4-[2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]aniline;1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium;1-chloro-2-(2-chlorophenyl)benzene;5-[4-[1,1,1,3,3,3-hexafluoro-2-(4-pyrido[4,3-b]indol-5-ylphenyl)propan-2-yl]phenyl]pyrido[4,3-b]indole;trifluoroborane;fluoride?
The canonical SMILES for 4-[2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]aniline;1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium;1-chloro-2-(2-chlorophenyl)benzene;5-[4-[1,1,1,3,3,3-hexafluoro-2-(4-pyrido[4,3-b]indol-5-ylphenyl)propan-2-yl]phenyl]pyrido[4,3-b]indole;trifluoroborane;fluoride is CC(C)c1cccc(C(C)C)c1N1C=[N+](c2c(C(C)C)cccc2C(C)C)CC1.Clc1ccccc1-c1ccccc1Cl.FB(F)F.FC(F)(F)C(c1ccc(-n2c3ccccc3c3cnccc32)cc1)(c1ccc(-n2c3ccccc3c3cnccc32)cc1)C(F)(F)F.Nc1ccc(C(c2ccc(N)cc2)(C(F)(F)F)C(F)(F)F)cc1.[F-].
What is the InChIKey of 4-[2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]aniline;1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium;1-chloro-2-(2-chlorophenyl)benzene;5-[4-[1,1,1,3,3,3-hexafluoro-2-(4-pyrido[4,3-b]indol-5-ylphenyl)propan-2-yl]phenyl]pyrido[4,3-b]indole;trifluoroborane;fluoride?
The InChIKey is RHHLDUKETLFIDF-UHFFFAOYSA-M. The full InChI is InChI=1S/C37H22F6N4.C27H39N2.C15H12F6N2.C12H8Cl2.BF3.FH/c38-36(39,40)35(37(41,42)43,23-9-13-25(14-10-23)46-31-7-3-1-5-27(31)29-21-44-19-17-33(29)46)24-11-15-26(16-12-24)47-32-8-4-2-6-28(32)30-22-45-20-18-34(30)47;1-18(2)22-11-9-12-23(19(3)4)26(22)28-15-16-29(17-28)27-24(20(5)6)13-10-14-25(27)21(7)8;16-14(17,18)13(15(19,20)21,9-1-5-11(22)6-2-9)10-3-7-12(23)8-4-10;13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14;2-1(3)4;/h1-22H;9-14,17-21H,15-16H2,1-8H3;1-8H,22-23H2;1-8H;;1H/q;+1;;;;/p-1.
What are the key properties of 4-[2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]aniline;1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium;1-chloro-2-(2-chlorophenyl)benzene;5-[4-[1,1,1,3,3,3-hexafluoro-2-(4-pyrido[4,3-b]indol-5-ylphenyl)propan-2-yl]phenyl]pyrido[4,3-b]indole;trifluoroborane;fluoride?
4-[2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]aniline;1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium;1-chloro-2-(2-chlorophenyl)benzene;5-[4-[1,1,1,3,3,3-hexafluoro-2-(4-pyrido[4,3-b]indol-5-ylphenyl)propan-2-yl]phenyl]pyrido[4,3-b]indole;trifluoroborane;fluoride has a molecular weight of 1672.39 g/mol, XLogP of 24.26, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]aniline;1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium;1-chloro-2-(2-chlorophenyl)benzene;5-[4-[1,1,1,3,3,3-hexafluoro-2-(4-pyrido[4,3-b]indol-5-ylphenyl)propan-2-yl]phenyl]pyrido[4,3-b]indole;trifluoroborane;fluoride is sourced from PubChem (CID 160625948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).