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

C74H60F6N2 — CID 59358050

IUPAC1-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
SMILESCc1cccc(C)c1-c1ccc(N(C2=C3C=CC4=C5C(=CC=C(C=C2)C35)C(N(c2cccc(C(F)(F)F)c2)c2ccc(-c3c(C)cccc3C)cc2-c2c(C)cccc2C)C=C4)c2cccc(C(F)(F)F)c2)c(-c2c(C)cccc2C)c1
InChIInChI=1S/C74H60F6N2/c1-43-15-9-16-44(2)67(43)53-31-37-65(61(39-53)69-47(5)19-11-20-48(69)6)81(57-25-13-23-55(41-57)73(75,76)77)63-35-29-51-28-34-60-64(36-30-52-27-33-59(63)71(51)72(52)60)82(58-26-14-24-56(42-58)74(78,79)80)66-38-32-54(68-45(3)17-10-18-46(68)4)40-62(66)70-49(7)21-12-22-50(70)8/h9-42,63,72H,1-8H3
InChIKeyKOOWUCJINSMEEL-UHFFFAOYSA-N
MW1091.30 g/mol
LogP20.95
Rot. Bonds10

About 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

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 (PubChem CID 59358050) has the molecular formula C74H60F6N2 and a molecular weight of 1091.30 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID59358050
Molecular FormulaC74H60F6N2
Molecular Weight1091.30 g/mol
Exact Mass1090.47
IUPAC Name1-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
SMILESCc1cccc(C)c1-c1ccc(N(C2=C3C=CC4=C5C(=CC=C(C=C2)C35)C(N(c2cccc(C(F)(F)F)c2)c2ccc(-c3c(C)cccc3C)cc2-c2c(C)cccc2C)C=C4)c2cccc(C(F)(F)F)c2)c(-c2c(C)cccc2C)c1
InChIInChI=1S/C74H60F6N2/c1-43-15-9-16-44(2)67(43)53-31-37-65(61(39-53)69-47(5)19-11-20-48(69)6)81(57-25-13-23-55(41-57)73(75,76)77)63-35-29-51-28-34-60-64(36-30-52-27-33-59(63)71(51)72(52)60)82(58-26-14-24-56(42-58)74(78,79)80)66-38-32-54(68-45(3)17-10-18-46(68)4)40-62(66)70-49(7)21-12-22-50(70)8/h9-42,63,72H,1-8H3
InChIKeyKOOWUCJINSMEEL-UHFFFAOYSA-N
XLogP20.95
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001091.30
LogP ≤ 520.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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
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
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
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
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
1-N,4-N-bis(4-tert-butylphenyl)-1-N,4-N-bis[3-(trifluoromethyl)phenyl]benzene-1,4-diamine
CID 142084157
N-(4-methoxyphenyl)-N-[4-[4-(4-methoxy-N-[3-(trifluoromethyl)phenyl]anilino)phenyl]phenyl]-3-(trifluoromethyl)aniline
CID 15218997
N,N-bis[3-(trifluoromethyl)phenyl]-9,9'-spirobi[fluorene]-4-amine
CID 171749981
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
N-cyclopentyl-2,6-dimethyl-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 162582644
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(2,6-dimethylphenyl)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(2,6-dimethylphenyl)phenyl]-1-N,6-N-bis[3-(trifluoromethyl)phenyl]-1,10c-dihydropyrene-1,6-diamine (CID 59358050) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc(C)c1-c1ccc(N(C2=C3C=CC4=C5C(=CC=C(C=C2)C35)C(N(c2cccc(C(F)(F)F)c2)c2ccc(-c3c(C)cccc3C)cc2-c2c(C)cccc2C)C=C4)c2cccc(C(F)(F)F)c2)c(-c2c(C)cccc2C)c1.
What is the InChIKey of 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?
The InChIKey is KOOWUCJINSMEEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H60F6N2/c1-43-15-9-16-44(2)67(43)53-31-37-65(61(39-53)69-47(5)19-11-20-48(69)6)81(57-25-13-23-55(41-57)73(75,76)77)63-35-29-51-28-34-60-64(36-30-52-27-33-59(63)71(51)72(52)60)82(58-26-14-24-56(42-58)74(78,79)80)66-38-32-54(68-45(3)17-10-18-46(68)4)40-62(66)70-49(7)21-12-22-50(70)8/h9-42,63,72H,1-8H3.
What are the key properties of 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?
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 has a molecular weight of 1091.30 g/mol, XLogP of 20.95, 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(2,6-dimethylphenyl)phenyl]-1-N,6-N-bis[3-(trifluoromethyl)phenyl]-1,10c-dihydropyrene-1,6-diamine is sourced from PubChem (CID 59358050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).