1-N,6-N-bis[2-fluoro-4,5-bis(4-methylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine

C68H50F2N2 — CID 59358004

IUPAC1-N,6-N-bis[2-fluoro-4,5-bis(4-methylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
SMILESCc1ccc(-c2cc(F)c(N(c3ccccc3)c3ccc4ccc5c(N(c6ccccc6)c6cc(-c7ccc(C)cc7)c(-c7ccc(C)cc7)cc6F)ccc6ccc3c4c65)cc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C68H50F2N2/c1-43-15-23-47(24-16-43)57-39-61(69)65(41-59(57)49-27-19-45(3)20-28-49)71(53-11-7-5-8-12-53)63-37-33-51-32-36-56-64(38-34-52-31-35-55(63)67(51)68(52)56)72(54-13-9-6-10-14-54)66-42-60(50-29-21-46(4)22-30-50)58(40-62(66)70)48-25-17-44(2)18-26-48/h5-42H,1-4H3
InChIKeyCDUHGNMCABSLKM-UHFFFAOYSA-N
MW933.16 g/mol
LogP19.70
Rot. Bonds10

About 1-N,6-N-bis[2-fluoro-4,5-bis(4-methylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine

1-N,6-N-bis[2-fluoro-4,5-bis(4-methylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine (PubChem CID 59358004) has the molecular formula C68H50F2N2 and a molecular weight of 933.16 g/mol. Its IUPAC name is 1-N,6-N-bis[2-fluoro-4,5-bis(4-methylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine.

Molecular Properties

Compound Name1-N,6-N-bis[2-fluoro-4,5-bis(4-methylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
PubChem CID59358004
Molecular FormulaC68H50F2N2
Molecular Weight933.16 g/mol
Exact Mass932.39
IUPAC Name1-N,6-N-bis[2-fluoro-4,5-bis(4-methylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
SMILESCc1ccc(-c2cc(F)c(N(c3ccccc3)c3ccc4ccc5c(N(c6ccccc6)c6cc(-c7ccc(C)cc7)c(-c7ccc(C)cc7)cc6F)ccc6ccc3c4c65)cc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C68H50F2N2/c1-43-15-23-47(24-16-43)57-39-61(69)65(41-59(57)49-27-19-45(3)20-28-49)71(53-11-7-5-8-12-53)63-37-33-51-32-36-56-64(38-34-52-31-35-55(63)67(51)68(52)56)72(54-13-9-6-10-14-54)66-42-60(50-29-21-46(4)22-30-50)58(40-62(66)70)48-25-17-44(2)18-26-48/h5-42H,1-4H3
InChIKeyCDUHGNMCABSLKM-UHFFFAOYSA-N
XLogP19.70
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500933.16
LogP ≤ 519.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

1-N,6-N-bis[2,4-difluoro-5-(4-methylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
CID 58099293
1-N,6-N-bis[2,5-difluoro-4-(4-phenylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
CID 58099310
1-N,6-N-bis[2-fluoro-4,5-bis(2-methylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
CID 59357869
1-N,6-N-bis[2-fluoro-4,5-bis(4-methylphenyl)phenyl]-1-N,6-N-bis(2,3,4,5,6-pentadeuteriophenyl)pyrene-1,6-diamine
CID 59358131
1-N-[4,5-bis(2,5-dimethylphenyl)-2-fluorophenyl]-6-N-[4,5-bis(2,5-dimethylphenyl)-2-methylphenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
CID 59357726
1-N,6-N-bis[2,5-difluoro-4-(2-phenylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
CID 58099400
1-N,6-N-bis(4-methyl-2-phenylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine
CID 129063016
1-N,6-N-bis(2,5-difluoro-4-naphthalen-2-ylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine
CID 58099474
1-N,6-N-bis[2-fluoro-4,5-bis(2-trimethylsilylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
CID 59358012
1-N,6-N-bis[2,5-difluoro-4-(2-fluorophenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,6-N-bis[2,5-difluoro-4-[4-(trifluoromethyl)phenyl]phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
CID 160720782
4-[2-(4-cyanophenyl)-5-(N-[6-(N-[4-(4-cyanophenyl)-2-fluoro-5-(4-isocyanophenyl)phenyl]anilino)pyren-1-yl]anilino)-4-fluorophenyl]benzonitrile
CID 59357839
1-N,6-N-bis[2,5-difluoro-4-(3-methylphenyl)phenyl]-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine;1-N,6-N-bis[2,5-difluoro-4-(4-methylphenyl)phenyl]-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine
CID 162172741

Frequently Asked Questions

What is the IUPAC name of 1-N,6-N-bis[2-fluoro-4,5-bis(4-methylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine?
The IUPAC name of 1-N,6-N-bis[2-fluoro-4,5-bis(4-methylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine (CID 59358004) is 1-N,6-N-bis[2-fluoro-4,5-bis(4-methylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine.
What is the SMILES notation for 1-N,6-N-bis[2-fluoro-4,5-bis(4-methylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine?
The canonical SMILES for 1-N,6-N-bis[2-fluoro-4,5-bis(4-methylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine is Cc1ccc(-c2cc(F)c(N(c3ccccc3)c3ccc4ccc5c(N(c6ccccc6)c6cc(-c7ccc(C)cc7)c(-c7ccc(C)cc7)cc6F)ccc6ccc3c4c65)cc2-c2ccc(C)cc2)cc1.
What is the InChIKey of 1-N,6-N-bis[2-fluoro-4,5-bis(4-methylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine?
The InChIKey is CDUHGNMCABSLKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H50F2N2/c1-43-15-23-47(24-16-43)57-39-61(69)65(41-59(57)49-27-19-45(3)20-28-49)71(53-11-7-5-8-12-53)63-37-33-51-32-36-56-64(38-34-52-31-35-55(63)67(51)68(52)56)72(54-13-9-6-10-14-54)66-42-60(50-29-21-46(4)22-30-50)58(40-62(66)70)48-25-17-44(2)18-26-48/h5-42H,1-4H3.
What are the key properties of 1-N,6-N-bis[2-fluoro-4,5-bis(4-methylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine?
1-N,6-N-bis[2-fluoro-4,5-bis(4-methylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine has a molecular weight of 933.16 g/mol, XLogP of 19.70, 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-fluoro-4,5-bis(4-methylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine is sourced from PubChem (CID 59358004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).