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

C54H30F10N2 — CID 58099283

IUPAC1-N,6-N-bis[2,4-difluoro-6-[2-(trifluoromethyl)phenyl]phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
SMILESFc1cc(F)c(N(c2ccccc2)c2ccc3ccc4c(N(c5ccccc5)c5c(F)cc(F)cc5-c5ccccc5C(F)(F)F)ccc5ccc2c3c54)c(-c2ccccc2C(F)(F)F)c1
InChIInChI=1S/C54H30F10N2/c55-33-27-41(37-15-7-9-17-43(37)53(59,60)61)51(45(57)29-33)65(35-11-3-1-4-12-35)47-25-21-31-20-24-40-48(26-22-32-19-23-39(47)49(31)50(32)40)66(36-13-5-2-6-14-36)52-42(28-34(56)30-46(52)58)38-16-8-10-18-44(38)54(62,63)64/h1-30H
InChIKeyWRTQPMGEUYQSBX-UHFFFAOYSA-N
MW896.83 g/mol
LogP17.45
Rot. Bonds8

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

1-N,6-N-bis[2,4-difluoro-6-[2-(trifluoromethyl)phenyl]phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine (PubChem CID 58099283) has the molecular formula C54H30F10N2 and a molecular weight of 896.83 g/mol. Its IUPAC name is 1-N,6-N-bis[2,4-difluoro-6-[2-(trifluoromethyl)phenyl]phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine.

Molecular Properties

Compound Name1-N,6-N-bis[2,4-difluoro-6-[2-(trifluoromethyl)phenyl]phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
PubChem CID58099283
Molecular FormulaC54H30F10N2
Molecular Weight896.83 g/mol
Exact Mass896.22
IUPAC Name1-N,6-N-bis[2,4-difluoro-6-[2-(trifluoromethyl)phenyl]phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
SMILESFc1cc(F)c(N(c2ccccc2)c2ccc3ccc4c(N(c5ccccc5)c5c(F)cc(F)cc5-c5ccccc5C(F)(F)F)ccc5ccc2c3c54)c(-c2ccccc2C(F)(F)F)c1
InChIInChI=1S/C54H30F10N2/c55-33-27-41(37-15-7-9-17-43(37)53(59,60)61)51(45(57)29-33)65(35-11-3-1-4-12-35)47-25-21-31-20-24-40-48(26-22-32-19-23-39(47)49(31)50(32)40)66(36-13-5-2-6-14-36)52-42(28-34(56)30-46(52)58)38-16-8-10-18-44(38)54(62,63)64/h1-30H
InChIKeyWRTQPMGEUYQSBX-UHFFFAOYSA-N
XLogP17.45
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500896.83
LogP ≤ 517.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-N,6-N-bis[2,4-difluoro-6-[2-(trifluoromethyl)phenyl]phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-N,6-N-bis[2,4-difluoro-6-(3-fluorophenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
CID 58099255
1-N,6-N-bis(2-fluoro-6-phenylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine
CID 88598762
4-[N-[6-(4-cyano-N-[2,4-difluoro-6-(4-phenylphenyl)phenyl]anilino)pyren-1-yl]-2,4-difluoro-6-(4-phenylphenyl)anilino]benzonitrile
CID 88985251
CID 159830028
CID 159830028
1-N,6-N-bis(2,6-difluoro-4-phenylphenyl)-1-N,6-N-bis(4-fluorophenyl)pyrene-1,6-diamine
CID 58099460
1-N,6-N-bis[2-(2,6-dimethylphenyl)-4,6-difluorophenyl]-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine
CID 58099470
1-N,6-N-bis(2-fluoro-4,6-diphenylphenyl)-1-N-(2-fluorophenyl)-6-N-phenylpyrene-1,6-diamine
CID 90264158
2-[2-(4-cyano-N-[6-(N-[2-(2-cyanophenyl)-4,6-difluorophenyl]-4-isocyanoanilino)pyren-1-yl]anilino)-3,5-difluorophenyl]benzonitrile
CID 58099452
1-N,6-N-bis[2,4-bis(3-tert-butylphenyl)-6-fluorophenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
CID 59357618
3-[2-(4-cyano-N-[6-(4-cyano-N-[2-(3-cyanophenyl)-4,6-difluorophenyl]anilino)pyren-1-yl]anilino)-3,5-difluorophenyl]benzonitrile
CID 88985069
1-N,1-N,6-N,6-N-tetraphenylpyrene-1,6-diamine
CID 23019723
4-[N-[6-(4-cyano-N-[2,4-difluoro-6-(4-methylphenyl)phenyl]anilino)pyren-1-yl]-2,4-difluoro-6-(4-methylphenyl)anilino]benzonitrile
CID 88985122

Frequently Asked Questions

What is the IUPAC name of 1-N,6-N-bis[2,4-difluoro-6-[2-(trifluoromethyl)phenyl]phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine?
The IUPAC name of 1-N,6-N-bis[2,4-difluoro-6-[2-(trifluoromethyl)phenyl]phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine (CID 58099283) is 1-N,6-N-bis[2,4-difluoro-6-[2-(trifluoromethyl)phenyl]phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine.
What is the SMILES notation for 1-N,6-N-bis[2,4-difluoro-6-[2-(trifluoromethyl)phenyl]phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine?
The canonical SMILES for 1-N,6-N-bis[2,4-difluoro-6-[2-(trifluoromethyl)phenyl]phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine is Fc1cc(F)c(N(c2ccccc2)c2ccc3ccc4c(N(c5ccccc5)c5c(F)cc(F)cc5-c5ccccc5C(F)(F)F)ccc5ccc2c3c54)c(-c2ccccc2C(F)(F)F)c1.
What is the InChIKey of 1-N,6-N-bis[2,4-difluoro-6-[2-(trifluoromethyl)phenyl]phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine?
The InChIKey is WRTQPMGEUYQSBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H30F10N2/c55-33-27-41(37-15-7-9-17-43(37)53(59,60)61)51(45(57)29-33)65(35-11-3-1-4-12-35)47-25-21-31-20-24-40-48(26-22-32-19-23-39(47)49(31)50(32)40)66(36-13-5-2-6-14-36)52-42(28-34(56)30-46(52)58)38-16-8-10-18-44(38)54(62,63)64/h1-30H.
What are the key properties of 1-N,6-N-bis[2,4-difluoro-6-[2-(trifluoromethyl)phenyl]phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine?
1-N,6-N-bis[2,4-difluoro-6-[2-(trifluoromethyl)phenyl]phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine has a molecular weight of 896.83 g/mol, XLogP of 17.45, 8 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-difluoro-6-[2-(trifluoromethyl)phenyl]phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine is sourced from PubChem (CID 58099283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).