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

C64H40F4N2 — CID 58099400

IUPAC1-N,6-N-bis[2,5-difluoro-4-(2-phenylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
SMILESFc1cc(N(c2ccccc2)c2ccc3ccc4c(N(c5ccccc5)c5cc(F)c(-c6ccccc6-c6ccccc6)cc5F)ccc5ccc2c3c54)c(F)cc1-c1ccccc1-c1ccccc1
InChIInChI=1S/C64H40F4N2/c65-55-39-61(57(67)37-53(55)49-27-15-13-25-47(49)41-17-5-1-6-18-41)69(45-21-9-3-10-22-45)59-35-31-43-30-34-52-60(36-32-44-29-33-51(59)63(43)64(44)52)70(46-23-11-4-12-24-46)62-40-56(66)54(38-58(62)68)50-28-16-14-26-48(50)42-19-7-2-8-20-42/h1-40H
InChIKeyFMFDIJLZTZCDIA-UHFFFAOYSA-N
MW913.03 g/mol
LogP18.75
Rot. Bonds10

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

1-N,6-N-bis[2,5-difluoro-4-(2-phenylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine (PubChem CID 58099400) has the molecular formula C64H40F4N2 and a molecular weight of 913.03 g/mol. Its IUPAC name is 1-N,6-N-bis[2,5-difluoro-4-(2-phenylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine.

Molecular Properties

Compound Name1-N,6-N-bis[2,5-difluoro-4-(2-phenylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
PubChem CID58099400
Molecular FormulaC64H40F4N2
Molecular Weight913.03 g/mol
Exact Mass912.31
IUPAC Name1-N,6-N-bis[2,5-difluoro-4-(2-phenylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
SMILESFc1cc(N(c2ccccc2)c2ccc3ccc4c(N(c5ccccc5)c5cc(F)c(-c6ccccc6-c6ccccc6)cc5F)ccc5ccc2c3c54)c(F)cc1-c1ccccc1-c1ccccc1
InChIInChI=1S/C64H40F4N2/c65-55-39-61(57(67)37-53(55)49-27-15-13-25-47(49)41-17-5-1-6-18-41)69(45-21-9-3-10-22-45)59-35-31-43-30-34-52-60(36-32-44-29-33-51(59)63(43)64(44)52)70(46-23-11-4-12-24-46)62-40-56(66)54(38-58(62)68)50-28-16-14-26-48(50)42-19-7-2-8-20-42/h1-40H
InChIKeyFMFDIJLZTZCDIA-UHFFFAOYSA-N
XLogP18.75
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500913.03
LogP ≤ 518.75
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[2,5-difluoro-4-(4-phenylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
CID 58099310
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
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(4-methylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
CID 59358004
1-N,6-N-bis[2,4-difluoro-5-(4-methylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
CID 58099293
4-[N-[6-(4-cyano-N-[2,5-difluoro-4-(4-phenylphenyl)phenyl]anilino)pyren-1-yl]-2,5-difluoro-4-(4-phenylphenyl)anilino]benzonitrile
CID 88985196
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(2-trimethylsilylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
CID 59358012
1-N,6-N-bis[2,5-difluoro-4-(4-trimethylsilylphenyl)phenyl]-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine
CID 58099437
1-N,6-N-bis(2-fluoro-6-phenylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine
CID 88598762
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-fluoro-3,4-bis(2-phenylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,6-N-bis[2-fluoro-3,4-bis(3-phenylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
CID 157224264

Frequently Asked Questions

What is the IUPAC name of 1-N,6-N-bis[2,5-difluoro-4-(2-phenylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine?
The IUPAC name of 1-N,6-N-bis[2,5-difluoro-4-(2-phenylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine (CID 58099400) is 1-N,6-N-bis[2,5-difluoro-4-(2-phenylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine.
What is the SMILES notation for 1-N,6-N-bis[2,5-difluoro-4-(2-phenylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine?
The canonical SMILES for 1-N,6-N-bis[2,5-difluoro-4-(2-phenylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine is Fc1cc(N(c2ccccc2)c2ccc3ccc4c(N(c5ccccc5)c5cc(F)c(-c6ccccc6-c6ccccc6)cc5F)ccc5ccc2c3c54)c(F)cc1-c1ccccc1-c1ccccc1.
What is the InChIKey of 1-N,6-N-bis[2,5-difluoro-4-(2-phenylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine?
The InChIKey is FMFDIJLZTZCDIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H40F4N2/c65-55-39-61(57(67)37-53(55)49-27-15-13-25-47(49)41-17-5-1-6-18-41)69(45-21-9-3-10-22-45)59-35-31-43-30-34-52-60(36-32-44-29-33-51(59)63(43)64(44)52)70(46-23-11-4-12-24-46)62-40-56(66)54(38-58(62)68)50-28-16-14-26-48(50)42-19-7-2-8-20-42/h1-40H.
What are the key properties of 1-N,6-N-bis[2,5-difluoro-4-(2-phenylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine?
1-N,6-N-bis[2,5-difluoro-4-(2-phenylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine has a molecular weight of 913.03 g/mol, XLogP of 18.75, 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[2,5-difluoro-4-(2-phenylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine is sourced from PubChem (CID 58099400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).