1-N,6-N-bis[2,4-bis(4-methylphenyl)phenyl]-1-N,6-N-bis[3-(trifluoromethyl)phenyl]-1,10c-dihydropyrene-1,6-diamine

C70H52F6N2 — CID 59358029

IUPAC1-N,6-N-bis[2,4-bis(4-methylphenyl)phenyl]-1-N,6-N-bis[3-(trifluoromethyl)phenyl]-1,10c-dihydropyrene-1,6-diamine
SMILESCc1ccc(-c2ccc(N(C3=C4C=CC5=C6C(=CC=C(C=C3)C46)C(N(c3cccc(C(F)(F)F)c3)c3ccc(-c4ccc(C)cc4)cc3-c3ccc(C)cc3)C=C5)c3cccc(C(F)(F)F)c3)c(-c3ccc(C)cc3)c2)cc1
InChIInChI=1S/C70H52F6N2/c1-43-11-19-47(20-12-43)53-31-37-65(61(39-53)49-23-15-45(3)16-24-49)77(57-9-5-7-55(41-57)69(71,72)73)63-35-29-51-28-34-60-64(36-30-52-27-33-59(63)67(51)68(52)60)78(58-10-6-8-56(42-58)70(74,75)76)66-38-32-54(48-21-13-44(2)14-22-48)40-62(66)50-25-17-46(4)18-26-50/h5-42,63,68H,1-4H3
InChIKeyVTVSJAKPTODUOY-UHFFFAOYSA-N
MW1035.19 g/mol
LogP19.71
Rot. Bonds10

About 1-N,6-N-bis[2,4-bis(4-methylphenyl)phenyl]-1-N,6-N-bis[3-(trifluoromethyl)phenyl]-1,10c-dihydropyrene-1,6-diamine

1-N,6-N-bis[2,4-bis(4-methylphenyl)phenyl]-1-N,6-N-bis[3-(trifluoromethyl)phenyl]-1,10c-dihydropyrene-1,6-diamine (PubChem CID 59358029) has the molecular formula C70H52F6N2 and a molecular weight of 1035.19 g/mol. Its IUPAC name is 1-N,6-N-bis[2,4-bis(4-methylphenyl)phenyl]-1-N,6-N-bis[3-(trifluoromethyl)phenyl]-1,10c-dihydropyrene-1,6-diamine.

Molecular Properties

Compound Name1-N,6-N-bis[2,4-bis(4-methylphenyl)phenyl]-1-N,6-N-bis[3-(trifluoromethyl)phenyl]-1,10c-dihydropyrene-1,6-diamine
PubChem CID59358029
Molecular FormulaC70H52F6N2
Molecular Weight1035.19 g/mol
Exact Mass1034.40
IUPAC Name1-N,6-N-bis[2,4-bis(4-methylphenyl)phenyl]-1-N,6-N-bis[3-(trifluoromethyl)phenyl]-1,10c-dihydropyrene-1,6-diamine
SMILESCc1ccc(-c2ccc(N(C3=C4C=CC5=C6C(=CC=C(C=C3)C46)C(N(c3cccc(C(F)(F)F)c3)c3ccc(-c4ccc(C)cc4)cc3-c3ccc(C)cc3)C=C5)c3cccc(C(F)(F)F)c3)c(-c3ccc(C)cc3)c2)cc1
InChIInChI=1S/C70H52F6N2/c1-43-11-19-47(20-12-43)53-31-37-65(61(39-53)49-23-15-45(3)16-24-49)77(57-9-5-7-55(41-57)69(71,72)73)63-35-29-51-28-34-60-64(36-30-52-27-33-59(63)67(51)68(52)60)78(58-10-6-8-56(42-58)70(74,75)76)66-38-32-54(48-21-13-44(2)14-22-48)40-62(66)50-25-17-46(4)18-26-50/h5-42,63,68H,1-4H3
InChIKeyVTVSJAKPTODUOY-UHFFFAOYSA-N
XLogP19.71
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001035.19
LogP ≤ 519.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-N,6-N-bis[2,4-bis(2,6-dimethylphenyl)phenyl]-1-N,6-N-bis[3-(trifluoromethyl)phenyl]-1,10c-dihydropyrene-1,6-diamine
CID 59358050
3-[N-[6-[N-(3-cyanophenyl)-2,4-bis(4-methylphenyl)anilino]-1,10c-dihydropyren-1-yl]-2,4-bis(4-methylphenyl)anilino]benzonitrile
CID 89056864
1-N,6-N-bis[2,4-bis(2-trimethylsilylphenyl)phenyl]-1-N,6-N-bis[3-(trifluoromethyl)phenyl]-1,10c-dihydropyrene-1,6-diamine
CID 59358117
3-[N-[6-[N-(3-cyanophenyl)-2,4-bis(2,4-dimethylphenyl)anilino]-1,10c-dihydropyren-1-yl]-2,4-bis(2,4-dimethylphenyl)anilino]benzonitrile
CID 90429430
3-(N-[6-(N-(3-isocyanophenyl)-2,4-diphenylanilino)-1,10c-dihydropyren-1-yl]-2,4-diphenylanilino)benzonitrile
CID 59357713
1-N,6-N-bis[2,4-bis(2,6-dimethylphenyl)phenyl]-1-N,6-N-bis[2-(trifluoromethyl)phenyl]-1,10c-dihydropyrene-1,6-diamine
CID 59358105
1-N,6-N-bis[2,4-bis(4-trimethylsilylphenyl)phenyl]-1-N,6-N-bis(4-fluorophenyl)-1,10c-dihydropyrene-1,6-diamine;4-[N-[6-(N-[2,4-bis(4-trimethylsilylphenyl)phenyl]-4-isocyanoanilino)-1,10c-dihydropyren-1-yl]-2,4-bis(4-trimethylsilylphenyl)anilino]benzonitrile
CID 158341766
1-N,6-N-bis[2,4-bis(4-tert-butylphenyl)phenyl]-1-N,6-N-bis(2-fluorophenyl)-1,10c-dihydropyrene-1,6-diamine;2-[N-[6-[2,4-bis(4-tert-butylphenyl)-N-(2-isocyanophenyl)anilino]-1,10c-dihydropyren-1-yl]-2,4-bis(4-tert-butylphenyl)anilino]benzonitrile
CID 161448928
6-N-[2,4-bis(2,4-dimethylphenyl)phenyl]-1-N-[4-(2,4-dimethylphenyl)-2-(2-methylphenyl)phenyl]-1-N,6-N-bis(4-fluorophenyl)-1,10c-dihydropyrene-1,6-diamine;4-[N-[6-(N-[2,4-bis(2,4-dimethylphenyl)phenyl]-4-isocyanoanilino)-1,10c-dihydropyren-1-yl]-4-(2,4-dimethylphenyl)-2-(2-methylphenyl)anilino]benzonitrile
CID 158413014
1-N,6-N-bis(4-methylphenyl)-1-N,6-N-diphenyl-10b,10c-dihydropyrene-1,6-diamine
CID 176748752
N,N-bis(4-chlorophenyl)-3-(trifluoromethyl)aniline;N,N-bis[4-(3-methylphenyl)phenyl]-3-(trifluoromethyl)aniline;1-chloro-3-methylbenzene;methane
CID 158363433
ethane;N-methyl-N-[4-[4-(N-[4-(4-methylphenyl)phenyl]anilino)phenyl]phenyl]-3-(trifluoromethyl)aniline
CID 91535424

Frequently Asked Questions

What is the IUPAC name of 1-N,6-N-bis[2,4-bis(4-methylphenyl)phenyl]-1-N,6-N-bis[3-(trifluoromethyl)phenyl]-1,10c-dihydropyrene-1,6-diamine?
The IUPAC name of 1-N,6-N-bis[2,4-bis(4-methylphenyl)phenyl]-1-N,6-N-bis[3-(trifluoromethyl)phenyl]-1,10c-dihydropyrene-1,6-diamine (CID 59358029) is 1-N,6-N-bis[2,4-bis(4-methylphenyl)phenyl]-1-N,6-N-bis[3-(trifluoromethyl)phenyl]-1,10c-dihydropyrene-1,6-diamine.
What is the SMILES notation for 1-N,6-N-bis[2,4-bis(4-methylphenyl)phenyl]-1-N,6-N-bis[3-(trifluoromethyl)phenyl]-1,10c-dihydropyrene-1,6-diamine?
The canonical SMILES for 1-N,6-N-bis[2,4-bis(4-methylphenyl)phenyl]-1-N,6-N-bis[3-(trifluoromethyl)phenyl]-1,10c-dihydropyrene-1,6-diamine is Cc1ccc(-c2ccc(N(C3=C4C=CC5=C6C(=CC=C(C=C3)C46)C(N(c3cccc(C(F)(F)F)c3)c3ccc(-c4ccc(C)cc4)cc3-c3ccc(C)cc3)C=C5)c3cccc(C(F)(F)F)c3)c(-c3ccc(C)cc3)c2)cc1.
What is the InChIKey of 1-N,6-N-bis[2,4-bis(4-methylphenyl)phenyl]-1-N,6-N-bis[3-(trifluoromethyl)phenyl]-1,10c-dihydropyrene-1,6-diamine?
The InChIKey is VTVSJAKPTODUOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H52F6N2/c1-43-11-19-47(20-12-43)53-31-37-65(61(39-53)49-23-15-45(3)16-24-49)77(57-9-5-7-55(41-57)69(71,72)73)63-35-29-51-28-34-60-64(36-30-52-27-33-59(63)67(51)68(52)60)78(58-10-6-8-56(42-58)70(74,75)76)66-38-32-54(48-21-13-44(2)14-22-48)40-62(66)50-25-17-46(4)18-26-50/h5-42,63,68H,1-4H3.
What are the key properties of 1-N,6-N-bis[2,4-bis(4-methylphenyl)phenyl]-1-N,6-N-bis[3-(trifluoromethyl)phenyl]-1,10c-dihydropyrene-1,6-diamine?
1-N,6-N-bis[2,4-bis(4-methylphenyl)phenyl]-1-N,6-N-bis[3-(trifluoromethyl)phenyl]-1,10c-dihydropyrene-1,6-diamine has a molecular weight of 1035.19 g/mol, XLogP of 19.71, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,6-N-bis[2,4-bis(4-methylphenyl)phenyl]-1-N,6-N-bis[3-(trifluoromethyl)phenyl]-1,10c-dihydropyrene-1,6-diamine is sourced from PubChem (CID 59358029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).