1-N,6-N-bis[2,4-difluoro-6-(3-fluorophenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine

C52H30F6N2 — CID 58099255

IUPAC1-N,6-N-bis[2,4-difluoro-6-(3-fluorophenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
SMILESFc1cccc(-c2cc(F)cc(F)c2N(c2ccccc2)c2ccc3ccc4c(N(c5ccccc5)c5c(F)cc(F)cc5-c5cccc(F)c5)ccc5ccc2c3c54)c1
InChIInChI=1S/C52H30F6N2/c53-35-11-7-9-33(25-35)43-27-37(55)29-45(57)51(43)59(39-13-3-1-4-14-39)47-23-19-31-18-22-42-48(24-20-32-17-21-41(47)49(31)50(32)42)60(40-15-5-2-6-16-40)52-44(28-38(56)30-46(52)58)34-10-8-12-36(54)26-34/h1-30H
InChIKeyLAGVNCUQSSFTRZ-UHFFFAOYSA-N
MW796.81 g/mol
LogP15.69
Rot. Bonds8

About 1-N,6-N-bis[2,4-difluoro-6-(3-fluorophenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine

1-N,6-N-bis[2,4-difluoro-6-(3-fluorophenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine (PubChem CID 58099255) has the molecular formula C52H30F6N2 and a molecular weight of 796.81 g/mol. Its IUPAC name is 1-N,6-N-bis[2,4-difluoro-6-(3-fluorophenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine.

Molecular Properties

Compound Name1-N,6-N-bis[2,4-difluoro-6-(3-fluorophenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
PubChem CID58099255
Molecular FormulaC52H30F6N2
Molecular Weight796.81 g/mol
Exact Mass796.23
IUPAC Name1-N,6-N-bis[2,4-difluoro-6-(3-fluorophenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
SMILESFc1cccc(-c2cc(F)cc(F)c2N(c2ccccc2)c2ccc3ccc4c(N(c5ccccc5)c5c(F)cc(F)cc5-c5cccc(F)c5)ccc5ccc2c3c54)c1
InChIInChI=1S/C52H30F6N2/c53-35-11-7-9-33(25-35)43-27-37(55)29-45(57)51(43)59(39-13-3-1-4-14-39)47-23-19-31-18-22-42-48(24-20-32-17-21-41(47)49(31)50(32)42)60(40-15-5-2-6-16-40)52-44(28-38(56)30-46(52)58)34-10-8-12-36(54)26-34/h1-30H
InChIKeyLAGVNCUQSSFTRZ-UHFFFAOYSA-N
XLogP15.69
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.81
LogP ≤ 515.69
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

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
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
1-N,6-N-bis[2,4-difluoro-6-[2-(trifluoromethyl)phenyl]phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
CID 58099283
1-N,6-N-bis(2-fluoro-6-phenylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine
CID 88598762
CID 159830028
CID 159830028
1-N,6-N-bis[2,4-bis(3-tert-butylphenyl)-6-fluorophenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
CID 59357618
1-N,6-N-bis(2-fluoro-4,6-diphenylphenyl)-1-N-(2-fluorophenyl)-6-N-phenylpyrene-1,6-diamine
CID 90264158
1-N,6-N-bis(2,6-difluoro-4-phenylphenyl)-1-N,6-N-bis(4-fluorophenyl)pyrene-1,6-diamine
CID 58099460
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
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
3-[2-(4-cyano-N-[6-(N-[2,4-difluoro-6-(3-isocyanophenyl)phenyl]-4-isocyanoanilino)pyren-1-yl]anilino)-3,5-difluorophenyl]benzonitrile
CID 58099480
8-N-(2-fluoro-4,6-diphenylphenyl)-1-N,1-N,8-N-triphenylbenzo[l]pyrene-1,8-diamine
CID 118581645

Frequently Asked Questions

What is the IUPAC name of 1-N,6-N-bis[2,4-difluoro-6-(3-fluorophenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine?
The IUPAC name of 1-N,6-N-bis[2,4-difluoro-6-(3-fluorophenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine (CID 58099255) is 1-N,6-N-bis[2,4-difluoro-6-(3-fluorophenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine.
What is the SMILES notation for 1-N,6-N-bis[2,4-difluoro-6-(3-fluorophenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine?
The canonical SMILES for 1-N,6-N-bis[2,4-difluoro-6-(3-fluorophenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine is Fc1cccc(-c2cc(F)cc(F)c2N(c2ccccc2)c2ccc3ccc4c(N(c5ccccc5)c5c(F)cc(F)cc5-c5cccc(F)c5)ccc5ccc2c3c54)c1.
What is the InChIKey of 1-N,6-N-bis[2,4-difluoro-6-(3-fluorophenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine?
The InChIKey is LAGVNCUQSSFTRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H30F6N2/c53-35-11-7-9-33(25-35)43-27-37(55)29-45(57)51(43)59(39-13-3-1-4-14-39)47-23-19-31-18-22-42-48(24-20-32-17-21-41(47)49(31)50(32)42)60(40-15-5-2-6-16-40)52-44(28-38(56)30-46(52)58)34-10-8-12-36(54)26-34/h1-30H.
What are the key properties of 1-N,6-N-bis[2,4-difluoro-6-(3-fluorophenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine?
1-N,6-N-bis[2,4-difluoro-6-(3-fluorophenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine has a molecular weight of 796.81 g/mol, XLogP of 15.69, 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-(3-fluorophenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine is sourced from PubChem (CID 58099255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).