4-[2-(4-aminophenyl)propan-2-yl]aniline;1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium;3-bromo-2-(3-bromo-6-propan-2-yl-2-pyridinyl)-6-propan-2-ylpyridine;8-[4-[2-[4-[4,12-di(propan-2-yl)-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]phenyl]propan-2-yl]phenyl]-4,12-di(propan-2-yl)-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;trifluoroborane;fluoride

C105H125BBr2F4N12 — CID 157228541

IUPAC4-[2-(4-aminophenyl)propan-2-yl]aniline;1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium;3-bromo-2-(3-bromo-6-propan-2-yl-2-pyridinyl)-6-propan-2-ylpyridine;8-[4-[2-[4-[4,12-di(propan-2-yl)-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]phenyl]propan-2-yl]phenyl]-4,12-di(propan-2-yl)-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;trifluoroborane;fluoride
SMILESCC(C)(c1ccc(N)cc1)c1ccc(N)cc1.CC(C)c1ccc(Br)c(-c2nc(C(C)C)ccc2Br)n1.CC(C)c1ccc2c(n1)c1nc(C(C)C)ccc1n2-c1ccc(C(C)(C)c2ccc(-n3c4ccc(C(C)C)nc4c4nc(C(C)C)ccc43)cc2)cc1.CC(C)c1cccc(C(C)C)c1N1C=[N+](c2c(C(C)C)cccc2C(C)C)CC1.FB(F)F.[F-]
InChIInChI=1S/C47H50N6.C27H39N2.C16H18Br2N2.C15H18N2.BF3.FH/c1-27(2)35-19-23-39-43(48-35)44-40(24-20-36(49-44)28(3)4)52(39)33-15-11-31(12-16-33)47(9,10)32-13-17-34(18-14-32)53-41-25-21-37(29(5)6)50-45(41)46-42(53)26-22-38(51-46)30(7)8;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;1-9(2)13-7-5-11(17)15(19-13)16-12(18)6-8-14(20-16)10(3)4;1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12;2-1(3)4;/h11-30H,1-10H3;9-14,17-21H,15-16H2,1-8H3;5-10H,1-4H3;3-10H,16-17H2,1-2H3;;1H/q;+1;;;;/p-1
InChIKeyATVLVAXRWPGKAZ-UHFFFAOYSA-M
MW1801.85 g/mol
LogP26.63
Rot. Bonds19

About 4-[2-(4-aminophenyl)propan-2-yl]aniline;1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium;3-bromo-2-(3-bromo-6-propan-2-yl-2-pyridinyl)-6-propan-2-ylpyridine;8-[4-[2-[4-[4,12-di(propan-2-yl)-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]phenyl]propan-2-yl]phenyl]-4,12-di(propan-2-yl)-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;trifluoroborane;fluoride

4-[2-(4-aminophenyl)propan-2-yl]aniline;1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium;3-bromo-2-(3-bromo-6-propan-2-yl-2-pyridinyl)-6-propan-2-ylpyridine;8-[4-[2-[4-[4,12-di(propan-2-yl)-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]phenyl]propan-2-yl]phenyl]-4,12-di(propan-2-yl)-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;trifluoroborane;fluoride (PubChem CID 157228541) has the molecular formula C105H125BBr2F4N12 and a molecular weight of 1801.85 g/mol. Its IUPAC name is 4-[2-(4-aminophenyl)propan-2-yl]aniline;1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium;3-bromo-2-(3-bromo-6-propan-2-yl-2-pyridinyl)-6-propan-2-ylpyridine;8-[4-[2-[4-[4,12-di(propan-2-yl)-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]phenyl]propan-2-yl]phenyl]-4,12-di(propan-2-yl)-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;trifluoroborane;fluoride.

Molecular Properties

Compound Name4-[2-(4-aminophenyl)propan-2-yl]aniline;1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium;3-bromo-2-(3-bromo-6-propan-2-yl-2-pyridinyl)-6-propan-2-ylpyridine;8-[4-[2-[4-[4,12-di(propan-2-yl)-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]phenyl]propan-2-yl]phenyl]-4,12-di(propan-2-yl)-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;trifluoroborane;fluoride
PubChem CID157228541
Molecular FormulaC105H125BBr2F4N12
Molecular Weight1801.85 g/mol
Exact Mass1798.85
IUPAC Name4-[2-(4-aminophenyl)propan-2-yl]aniline;1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium;3-bromo-2-(3-bromo-6-propan-2-yl-2-pyridinyl)-6-propan-2-ylpyridine;8-[4-[2-[4-[4,12-di(propan-2-yl)-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]phenyl]propan-2-yl]phenyl]-4,12-di(propan-2-yl)-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;trifluoroborane;fluoride
SMILESCC(C)(c1ccc(N)cc1)c1ccc(N)cc1.CC(C)c1ccc(Br)c(-c2nc(C(C)C)ccc2Br)n1.CC(C)c1ccc2c(n1)c1nc(C(C)C)ccc1n2-c1ccc(C(C)(C)c2ccc(-n3c4ccc(C(C)C)nc4c4nc(C(C)C)ccc43)cc2)cc1.CC(C)c1cccc(C(C)C)c1N1C=[N+](c2c(C(C)C)cccc2C(C)C)CC1.FB(F)F.[F-]
InChIInChI=1S/C47H50N6.C27H39N2.C16H18Br2N2.C15H18N2.BF3.FH/c1-27(2)35-19-23-39-43(48-35)44-40(24-20-36(49-44)28(3)4)52(39)33-15-11-31(12-16-33)47(9,10)32-13-17-34(18-14-32)53-41-25-21-37(29(5)6)50-45(41)46-42(53)26-22-38(51-46)30(7)8;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;1-9(2)13-7-5-11(17)15(19-13)16-12(18)6-8-14(20-16)10(3)4;1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12;2-1(3)4;/h11-30H,1-10H3;9-14,17-21H,15-16H2,1-8H3;5-10H,1-4H3;3-10H,16-17H2,1-2H3;;1H/q;+1;;;;/p-1
InChIKeyATVLVAXRWPGKAZ-UHFFFAOYSA-M
XLogP26.63
TPSA145.49 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms124
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001801.85
LogP ≤ 526.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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)propan-2-yl]aniline;1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium;3-bromo-2-(3-bromo-6-propan-2-yl-2-pyridinyl)-6-propan-2-ylpyridine;8-[4-[2-[4-[4,12-di(propan-2-yl)-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]phenyl]propan-2-yl]phenyl]-4,12-di(propan-2-yl)-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;trifluoroborane;fluoride with MolForge

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Related Compounds

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
7-Bromo-5-[4-(4,6-diphenyl-2-pyridinyl)phenyl]pyrido[3,2-b]indole;7-bromo-5-[4-(3,5-dipyridin-2-ylphenyl)phenyl]pyrido[3,2-b]indole;7-bromo-5-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]pyrido[3,2-b]indole
CID 157627812
3,5-dibromopyridine;8-(2-pyridin-2-ylphenyl)-5-[5-[8-(2-pyridin-2-ylphenyl)pyrido[3,2-b]indol-5-yl]-3-pyridinyl]pyrido[3,2-b]indole;8-(2-pyridin-2-ylphenyl)-5H-pyrido[3,2-b]indole
CID 159658630
8-Bromo-5-[4-(4,6-diphenyl-2-pyridinyl)phenyl]pyrido[3,2-b]indole;8-bromo-5-[4-(3,5-dipyridin-2-ylphenyl)phenyl]pyrido[3,2-b]indole;8-bromo-5-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]pyrido[3,2-b]indole
CID 160124556
8-Bromo-5-[4-(2,6-diphenyl-4-pyridinyl)phenyl]pyrido[3,2-b]indole;8-bromo-5-[4-(4,6-diphenyl-2-pyridinyl)phenyl]pyrido[3,2-b]indole;8-bromo-5-[4-(3,5-dipyridin-2-ylphenyl)phenyl]pyrido[3,2-b]indole
CID 161296755
7-Bromo-5-[4-(2,6-diphenyl-4-pyridinyl)phenyl]pyrido[3,2-b]indole;7-bromo-5-[4-(4,6-diphenyl-2-pyridinyl)phenyl]pyrido[3,2-b]indole;7-bromo-5-[4-(3,5-dipyridin-2-ylphenyl)phenyl]pyrido[3,2-b]indole
CID 162259764

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-aminophenyl)propan-2-yl]aniline;1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium;3-bromo-2-(3-bromo-6-propan-2-yl-2-pyridinyl)-6-propan-2-ylpyridine;8-[4-[2-[4-[4,12-di(propan-2-yl)-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]phenyl]propan-2-yl]phenyl]-4,12-di(propan-2-yl)-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;trifluoroborane;fluoride?
The IUPAC name of 4-[2-(4-aminophenyl)propan-2-yl]aniline;1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium;3-bromo-2-(3-bromo-6-propan-2-yl-2-pyridinyl)-6-propan-2-ylpyridine;8-[4-[2-[4-[4,12-di(propan-2-yl)-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]phenyl]propan-2-yl]phenyl]-4,12-di(propan-2-yl)-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;trifluoroborane;fluoride (CID 157228541) is 4-[2-(4-aminophenyl)propan-2-yl]aniline;1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium;3-bromo-2-(3-bromo-6-propan-2-yl-2-pyridinyl)-6-propan-2-ylpyridine;8-[4-[2-[4-[4,12-di(propan-2-yl)-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]phenyl]propan-2-yl]phenyl]-4,12-di(propan-2-yl)-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;trifluoroborane;fluoride.
What is the SMILES notation for 4-[2-(4-aminophenyl)propan-2-yl]aniline;1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium;3-bromo-2-(3-bromo-6-propan-2-yl-2-pyridinyl)-6-propan-2-ylpyridine;8-[4-[2-[4-[4,12-di(propan-2-yl)-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]phenyl]propan-2-yl]phenyl]-4,12-di(propan-2-yl)-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;trifluoroborane;fluoride?
The canonical SMILES for 4-[2-(4-aminophenyl)propan-2-yl]aniline;1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium;3-bromo-2-(3-bromo-6-propan-2-yl-2-pyridinyl)-6-propan-2-ylpyridine;8-[4-[2-[4-[4,12-di(propan-2-yl)-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]phenyl]propan-2-yl]phenyl]-4,12-di(propan-2-yl)-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;trifluoroborane;fluoride is CC(C)(c1ccc(N)cc1)c1ccc(N)cc1.CC(C)c1ccc(Br)c(-c2nc(C(C)C)ccc2Br)n1.CC(C)c1ccc2c(n1)c1nc(C(C)C)ccc1n2-c1ccc(C(C)(C)c2ccc(-n3c4ccc(C(C)C)nc4c4nc(C(C)C)ccc43)cc2)cc1.CC(C)c1cccc(C(C)C)c1N1C=[N+](c2c(C(C)C)cccc2C(C)C)CC1.FB(F)F.[F-].
What is the InChIKey of 4-[2-(4-aminophenyl)propan-2-yl]aniline;1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium;3-bromo-2-(3-bromo-6-propan-2-yl-2-pyridinyl)-6-propan-2-ylpyridine;8-[4-[2-[4-[4,12-di(propan-2-yl)-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]phenyl]propan-2-yl]phenyl]-4,12-di(propan-2-yl)-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;trifluoroborane;fluoride?
The InChIKey is ATVLVAXRWPGKAZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C47H50N6.C27H39N2.C16H18Br2N2.C15H18N2.BF3.FH/c1-27(2)35-19-23-39-43(48-35)44-40(24-20-36(49-44)28(3)4)52(39)33-15-11-31(12-16-33)47(9,10)32-13-17-34(18-14-32)53-41-25-21-37(29(5)6)50-45(41)46-42(53)26-22-38(51-46)30(7)8;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;1-9(2)13-7-5-11(17)15(19-13)16-12(18)6-8-14(20-16)10(3)4;1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12;2-1(3)4;/h11-30H,1-10H3;9-14,17-21H,15-16H2,1-8H3;5-10H,1-4H3;3-10H,16-17H2,1-2H3;;1H/q;+1;;;;/p-1.
What are the key properties of 4-[2-(4-aminophenyl)propan-2-yl]aniline;1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium;3-bromo-2-(3-bromo-6-propan-2-yl-2-pyridinyl)-6-propan-2-ylpyridine;8-[4-[2-[4-[4,12-di(propan-2-yl)-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]phenyl]propan-2-yl]phenyl]-4,12-di(propan-2-yl)-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;trifluoroborane;fluoride?
4-[2-(4-aminophenyl)propan-2-yl]aniline;1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium;3-bromo-2-(3-bromo-6-propan-2-yl-2-pyridinyl)-6-propan-2-ylpyridine;8-[4-[2-[4-[4,12-di(propan-2-yl)-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]phenyl]propan-2-yl]phenyl]-4,12-di(propan-2-yl)-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;trifluoroborane;fluoride has a molecular weight of 1801.85 g/mol, XLogP of 26.63, 19 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-aminophenyl)propan-2-yl]aniline;1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium;3-bromo-2-(3-bromo-6-propan-2-yl-2-pyridinyl)-6-propan-2-ylpyridine;8-[4-[2-[4-[4,12-di(propan-2-yl)-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]phenyl]propan-2-yl]phenyl]-4,12-di(propan-2-yl)-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;trifluoroborane;fluoride is sourced from PubChem (CID 157228541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).