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

C88H81Cl2F12N12+ — CID 159003465

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;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

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 (PubChem CID 159003465) has the molecular formula C88H81Cl2F12N12+ and a molecular weight of 1605.58 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;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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 159003465
• Molecular Formula: C88H81Cl2F12N12+
• Molecular Weight: 1605.58 g/mol
• Exact Mass: 1603.59
• IUPAC Name: 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
• SMILES: C.CC(C)c1cccc(C(C)C)c1N1C=[N+](c2c(C(C)C)cccc2C(C)C)CC1.Clc1ccncc1-c1cnccc1Cl.FC(F)(F)C(c1ccc(-n2c3ccncc3c3cnccc32)cc1)(c1ccc(-n2c3ccncc3c3cnccc32)cc1)C(F)(F)F.Nc1ccc(C(c2ccc(N)cc2)(C(F)(F)F)C(F)(F)F)cc1
• InChI: InChI=1S/C35H20F6N6.C27H39N2.C15H12F6N2.C10H6Cl2N2.CH4/c36-34(37,38)33(35(39,40)41,21-1-5-23(6-2-21)46-29-9-13-42-17-25(29)26-18-43-14-10-30(26)46)22-3-7-24(8-4-22)47-31-11-15-44-19-27(31)28-20-45-16-12-32(28)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;11-9-1-3-13-5-7(9)8-6-14-4-2-10(8)12;/h1-20H;9-14,17-21H,15-16H2,1-8H3;1-8H,22-23H2;1-6H;1H4/q;+1
• InChIKey: JRPZGVCIYQMQMO-UHFFFAOYSA-N
• XLogP: 24.59
• TPSA: 145.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1605.58
LogP ≤ 5	24.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

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;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?

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;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) 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;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.

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;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?

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;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 is C.CC(C)c1cccc(C(C)C)c1N1C=[N+](c2c(C(C)C)cccc2C(C)C)CC1.Clc1ccncc1-c1cnccc1Cl.FC(F)(F)C(c1ccc(-n2c3ccncc3c3cnccc32)cc1)(c1ccc(-n2c3ccncc3c3cnccc32)cc1)C(F)(F)F.Nc1ccc(C(c2ccc(N)cc2)(C(F)(F)F)C(F)(F)F)cc1.

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;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?

The InChIKey is JRPZGVCIYQMQMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H20F6N6.C27H39N2.C15H12F6N2.C10H6Cl2N2.CH4/c36-34(37,38)33(35(39,40)41,21-1-5-23(6-2-21)46-29-9-13-42-17-25(29)26-18-43-14-10-30(26)46)22-3-7-24(8-4-22)47-31-11-15-44-19-27(31)28-20-45-16-12-32(28)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;11-9-1-3-13-5-7(9)8-6-14-4-2-10(8)12;/h1-20H;9-14,17-21H,15-16H2,1-8H3;1-8H,22-23H2;1-6H;1H4/q;+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;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?

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 has a molecular weight of 1605.58 g/mol, XLogP of 24.59, 13 rotatable bonds, 2 hydrogen bond donors, and 11 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;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 is sourced from PubChem (CID 159003465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).