1-N,6-N-bis(2,6-difluoro-4-phenylphenyl)-1-N,6-N-bis(4-fluorophenyl)pyrene-1,6-diamine

C52H30F6N2 — CID 58099460

IUPAC1-N,6-N-bis(2,6-difluoro-4-phenylphenyl)-1-N,6-N-bis(4-fluorophenyl)pyrene-1,6-diamine
SMILESFc1ccc(N(c2c(F)cc(-c3ccccc3)cc2F)c2ccc3ccc4c(N(c5ccc(F)cc5)c5c(F)cc(-c6ccccc6)cc5F)ccc5ccc2c3c54)cc1
InChIInChI=1S/C52H30F6N2/c53-37-15-19-39(20-16-37)59(51-43(55)27-35(28-44(51)56)31-7-3-1-4-8-31)47-25-13-33-12-24-42-48(26-14-34-11-23-41(47)49(33)50(34)42)60(40-21-17-38(54)18-22-40)52-45(57)29-36(30-46(52)58)32-9-5-2-6-10-32/h1-30H
InChIKeyVUKPWEJYBIXUIN-UHFFFAOYSA-N
MW796.81 g/mol
LogP15.69
Rot. Bonds8

About 1-N,6-N-bis(2,6-difluoro-4-phenylphenyl)-1-N,6-N-bis(4-fluorophenyl)pyrene-1,6-diamine

1-N,6-N-bis(2,6-difluoro-4-phenylphenyl)-1-N,6-N-bis(4-fluorophenyl)pyrene-1,6-diamine (PubChem CID 58099460) has the molecular formula C52H30F6N2 and a molecular weight of 796.81 g/mol. Its IUPAC name is 1-N,6-N-bis(2,6-difluoro-4-phenylphenyl)-1-N,6-N-bis(4-fluorophenyl)pyrene-1,6-diamine.

Molecular Properties

Compound Name1-N,6-N-bis(2,6-difluoro-4-phenylphenyl)-1-N,6-N-bis(4-fluorophenyl)pyrene-1,6-diamine
PubChem CID58099460
Molecular FormulaC52H30F6N2
Molecular Weight796.81 g/mol
Exact Mass796.23
IUPAC Name1-N,6-N-bis(2,6-difluoro-4-phenylphenyl)-1-N,6-N-bis(4-fluorophenyl)pyrene-1,6-diamine
SMILESFc1ccc(N(c2c(F)cc(-c3ccccc3)cc2F)c2ccc3ccc4c(N(c5ccc(F)cc5)c5c(F)cc(-c6ccccc6)cc5F)ccc5ccc2c3c54)cc1
InChIInChI=1S/C52H30F6N2/c53-37-15-19-39(20-16-37)59(51-43(55)27-35(28-44(51)56)31-7-3-1-4-8-31)47-25-13-33-12-24-42-48(26-14-34-11-23-41(47)49(33)50(34)42)60(40-21-17-38(54)18-22-40)52-45(57)29-36(30-46(52)58)32-9-5-2-6-10-32/h1-30H
InChIKeyVUKPWEJYBIXUIN-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

CID 159830028
CID 159830028
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[2,4-difluoro-6-(3-fluorophenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
CID 58099255
8-N-(2-fluoro-4,6-diphenylphenyl)-1-N,1-N,8-N-triphenylbenzo[l]pyrene-1,8-diamine
CID 118581645
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-bis(3-tert-butylphenyl)-6-fluorophenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
CID 59357618
1-N,6-N-bis(2-fluoro-6-phenylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine
CID 88598762
1-N,6-N-bis[2-fluoro-3,6-bis(4-phenylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
CID 59357746
1-N,6-N-bis[3,5-bis(2,6-difluorophenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
CID 58322348
1-N,6-N-bis[3,5-bis(3,5-dimethylphenyl)phenyl]-1-N,6-N-bis(4-fluorophenyl)pyrene-1,6-diamine
CID 58322330
1-N,6-N-bis[2,5-difluoro-4-(4-phenylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
CID 58099310
1-N,1-N,6-N,6-N-tetraphenylpyrene-1,6-diamine
CID 23019723

Frequently Asked Questions

What is the IUPAC name of 1-N,6-N-bis(2,6-difluoro-4-phenylphenyl)-1-N,6-N-bis(4-fluorophenyl)pyrene-1,6-diamine?
The IUPAC name of 1-N,6-N-bis(2,6-difluoro-4-phenylphenyl)-1-N,6-N-bis(4-fluorophenyl)pyrene-1,6-diamine (CID 58099460) is 1-N,6-N-bis(2,6-difluoro-4-phenylphenyl)-1-N,6-N-bis(4-fluorophenyl)pyrene-1,6-diamine.
What is the SMILES notation for 1-N,6-N-bis(2,6-difluoro-4-phenylphenyl)-1-N,6-N-bis(4-fluorophenyl)pyrene-1,6-diamine?
The canonical SMILES for 1-N,6-N-bis(2,6-difluoro-4-phenylphenyl)-1-N,6-N-bis(4-fluorophenyl)pyrene-1,6-diamine is Fc1ccc(N(c2c(F)cc(-c3ccccc3)cc2F)c2ccc3ccc4c(N(c5ccc(F)cc5)c5c(F)cc(-c6ccccc6)cc5F)ccc5ccc2c3c54)cc1.
What is the InChIKey of 1-N,6-N-bis(2,6-difluoro-4-phenylphenyl)-1-N,6-N-bis(4-fluorophenyl)pyrene-1,6-diamine?
The InChIKey is VUKPWEJYBIXUIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H30F6N2/c53-37-15-19-39(20-16-37)59(51-43(55)27-35(28-44(51)56)31-7-3-1-4-8-31)47-25-13-33-12-24-42-48(26-14-34-11-23-41(47)49(33)50(34)42)60(40-21-17-38(54)18-22-40)52-45(57)29-36(30-46(52)58)32-9-5-2-6-10-32/h1-30H.
What are the key properties of 1-N,6-N-bis(2,6-difluoro-4-phenylphenyl)-1-N,6-N-bis(4-fluorophenyl)pyrene-1,6-diamine?
1-N,6-N-bis(2,6-difluoro-4-phenylphenyl)-1-N,6-N-bis(4-fluorophenyl)pyrene-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(2,6-difluoro-4-phenylphenyl)-1-N,6-N-bis(4-fluorophenyl)pyrene-1,6-diamine is sourced from PubChem (CID 58099460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).