6-bromo-N,N-bis(2-fluorophenyl)pyren-1-amine;6-N-(2-fluoro-4,6-diphenylphenyl)-1-N,1-N-bis(2-fluorophenyl)-6-N-phenylpyrene-1,6-diamine;2-fluoro-N,4,6-triphenylaniline

C104H67BrF6N4 — CID 160770294

IUPAC6-bromo-N,N-bis(2-fluorophenyl)pyren-1-amine;6-N-(2-fluoro-4,6-diphenylphenyl)-1-N,1-N-bis(2-fluorophenyl)-6-N-phenylpyrene-1,6-diamine;2-fluoro-N,4,6-triphenylaniline
SMILESFc1cc(-c2ccccc2)cc(-c2ccccc2)c1Nc1ccccc1.Fc1ccccc1N(c1ccccc1F)c1ccc2ccc3c(Br)ccc4ccc1c2c43.Fc1ccccc1N(c1ccccc1F)c1ccc2ccc3c(N(c4ccccc4)c4c(F)cc(-c5ccccc5)cc4-c4ccccc4)ccc4ccc1c2c43
InChIInChI=1S/C52H33F3N2.C28H16BrF2N.C24H18FN/c53-43-20-10-12-22-48(43)57(49-23-13-11-21-44(49)54)47-31-27-37-24-28-40-46(30-26-36-25-29-41(47)51(37)50(36)40)56(39-18-8-3-9-19-39)52-42(35-16-6-2-7-17-35)32-38(33-45(52)55)34-14-4-1-5-15-34;29-21-15-11-17-10-14-20-24(16-12-18-9-13-19(21)27(17)28(18)20)32(25-7-3-1-5-22(25)30)26-8-4-2-6-23(26)31;25-23-17-20(18-10-4-1-5-11-18)16-22(19-12-6-2-7-13-19)24(23)26-21-14-8-3-9-15-21/h1-33H;1-16H;1-17,26H
InChIKeyRZFNSOGEYBPVNN-UHFFFAOYSA-N
MW1566.60 g/mol
LogP31.27
Rot. Bonds15

About 6-bromo-N,N-bis(2-fluorophenyl)pyren-1-amine;6-N-(2-fluoro-4,6-diphenylphenyl)-1-N,1-N-bis(2-fluorophenyl)-6-N-phenylpyrene-1,6-diamine;2-fluoro-N,4,6-triphenylaniline

6-bromo-N,N-bis(2-fluorophenyl)pyren-1-amine;6-N-(2-fluoro-4,6-diphenylphenyl)-1-N,1-N-bis(2-fluorophenyl)-6-N-phenylpyrene-1,6-diamine;2-fluoro-N,4,6-triphenylaniline (PubChem CID 160770294) has the molecular formula C104H67BrF6N4 and a molecular weight of 1566.60 g/mol. Its IUPAC name is 6-bromo-N,N-bis(2-fluorophenyl)pyren-1-amine;6-N-(2-fluoro-4,6-diphenylphenyl)-1-N,1-N-bis(2-fluorophenyl)-6-N-phenylpyrene-1,6-diamine;2-fluoro-N,4,6-triphenylaniline.

Molecular Properties

Compound Name6-bromo-N,N-bis(2-fluorophenyl)pyren-1-amine;6-N-(2-fluoro-4,6-diphenylphenyl)-1-N,1-N-bis(2-fluorophenyl)-6-N-phenylpyrene-1,6-diamine;2-fluoro-N,4,6-triphenylaniline
PubChem CID160770294
Molecular FormulaC104H67BrF6N4
Molecular Weight1566.60 g/mol
Exact Mass1564.45
IUPAC Name6-bromo-N,N-bis(2-fluorophenyl)pyren-1-amine;6-N-(2-fluoro-4,6-diphenylphenyl)-1-N,1-N-bis(2-fluorophenyl)-6-N-phenylpyrene-1,6-diamine;2-fluoro-N,4,6-triphenylaniline
SMILESFc1cc(-c2ccccc2)cc(-c2ccccc2)c1Nc1ccccc1.Fc1ccccc1N(c1ccccc1F)c1ccc2ccc3c(Br)ccc4ccc1c2c43.Fc1ccccc1N(c1ccccc1F)c1ccc2ccc3c(N(c4ccccc4)c4c(F)cc(-c5ccccc5)cc4-c4ccccc4)ccc4ccc1c2c43
InChIInChI=1S/C52H33F3N2.C28H16BrF2N.C24H18FN/c53-43-20-10-12-22-48(43)57(49-23-13-11-21-44(49)54)47-31-27-37-24-28-40-46(30-26-36-25-29-41(47)51(37)50(36)40)56(39-18-8-3-9-19-39)52-42(35-16-6-2-7-17-35)32-38(33-45(52)55)34-14-4-1-5-15-34;29-21-15-11-17-10-14-20-24(16-12-18-9-13-19(21)27(17)28(18)20)32(25-7-3-1-5-22(25)30)26-8-4-2-6-23(26)31;25-23-17-20(18-10-4-1-5-11-18)16-22(19-12-6-2-7-13-19)24(23)26-21-14-8-3-9-15-21/h1-33H;1-16H;1-17,26H
InChIKeyRZFNSOGEYBPVNN-UHFFFAOYSA-N
XLogP31.27
TPSA21.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms115
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001566.60
LogP ≤ 531.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-bromo-N,N-bis(2-fluorophenyl)pyren-1-amine;6-N-(2-fluoro-4,6-diphenylphenyl)-1-N,1-N-bis(2-fluorophenyl)-6-N-phenylpyrene-1,6-diamine;2-fluoro-N,4,6-triphenylaniline with MolForge

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Related Compounds

1-N,6-N-bis(2-fluoro-4,6-diphenylphenyl)-1-N-(2-fluorophenyl)-6-N-phenylpyrene-1,6-diamine
CID 90264158
CID 159830028
CID 159830028
1-N,6-N-bis(2-fluoro-4,6-diphenylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;2,3-bis(2-fluoro-4,6-diphenylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine
CID 87442690
8-N-(2-fluoro-4,6-diphenylphenyl)-1-N,1-N,8-N-triphenylbenzo[l]pyrene-1,8-diamine
CID 118581645
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-fluoro-6-phenylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine
CID 88598762
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-tert-butylphenyl)-1-N,6-N-bis(2-fluoro-4,6-diphenylphenyl)pyrene-1,6-diamine;1-N,6-N-bis(3-tert-butylphenyl)-1-N,6-N-bis(2-fluoro-4,6-diphenylphenyl)pyrene-1,6-diamine
CID 158390523
N-(6-bromopyren-1-yl)-N-phenylpyrimidin-2-amine;N-phenylaniline;1-N,6-N,6-N-triphenyl-1-N-pyrimidin-2-ylpyrene-1,6-diamine
CID 160785700
1-N,6-N-bis(2,4-dimethylphenyl)-1-N,6-N-bis(2-fluoro-4,6-diphenylphenyl)pyrene-1,6-diamine
CID 59357994
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-4,6-bis(4-trimethylsilylphenyl)phenyl]-1-N,6-N-bis(2-phenylphenyl)pyrene-1,6-diamine
CID 59357645

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N,N-bis(2-fluorophenyl)pyren-1-amine;6-N-(2-fluoro-4,6-diphenylphenyl)-1-N,1-N-bis(2-fluorophenyl)-6-N-phenylpyrene-1,6-diamine;2-fluoro-N,4,6-triphenylaniline?
The IUPAC name of 6-bromo-N,N-bis(2-fluorophenyl)pyren-1-amine;6-N-(2-fluoro-4,6-diphenylphenyl)-1-N,1-N-bis(2-fluorophenyl)-6-N-phenylpyrene-1,6-diamine;2-fluoro-N,4,6-triphenylaniline (CID 160770294) is 6-bromo-N,N-bis(2-fluorophenyl)pyren-1-amine;6-N-(2-fluoro-4,6-diphenylphenyl)-1-N,1-N-bis(2-fluorophenyl)-6-N-phenylpyrene-1,6-diamine;2-fluoro-N,4,6-triphenylaniline.
What is the SMILES notation for 6-bromo-N,N-bis(2-fluorophenyl)pyren-1-amine;6-N-(2-fluoro-4,6-diphenylphenyl)-1-N,1-N-bis(2-fluorophenyl)-6-N-phenylpyrene-1,6-diamine;2-fluoro-N,4,6-triphenylaniline?
The canonical SMILES for 6-bromo-N,N-bis(2-fluorophenyl)pyren-1-amine;6-N-(2-fluoro-4,6-diphenylphenyl)-1-N,1-N-bis(2-fluorophenyl)-6-N-phenylpyrene-1,6-diamine;2-fluoro-N,4,6-triphenylaniline is Fc1cc(-c2ccccc2)cc(-c2ccccc2)c1Nc1ccccc1.Fc1ccccc1N(c1ccccc1F)c1ccc2ccc3c(Br)ccc4ccc1c2c43.Fc1ccccc1N(c1ccccc1F)c1ccc2ccc3c(N(c4ccccc4)c4c(F)cc(-c5ccccc5)cc4-c4ccccc4)ccc4ccc1c2c43.
What is the InChIKey of 6-bromo-N,N-bis(2-fluorophenyl)pyren-1-amine;6-N-(2-fluoro-4,6-diphenylphenyl)-1-N,1-N-bis(2-fluorophenyl)-6-N-phenylpyrene-1,6-diamine;2-fluoro-N,4,6-triphenylaniline?
The InChIKey is RZFNSOGEYBPVNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H33F3N2.C28H16BrF2N.C24H18FN/c53-43-20-10-12-22-48(43)57(49-23-13-11-21-44(49)54)47-31-27-37-24-28-40-46(30-26-36-25-29-41(47)51(37)50(36)40)56(39-18-8-3-9-19-39)52-42(35-16-6-2-7-17-35)32-38(33-45(52)55)34-14-4-1-5-15-34;29-21-15-11-17-10-14-20-24(16-12-18-9-13-19(21)27(17)28(18)20)32(25-7-3-1-5-22(25)30)26-8-4-2-6-23(26)31;25-23-17-20(18-10-4-1-5-11-18)16-22(19-12-6-2-7-13-19)24(23)26-21-14-8-3-9-15-21/h1-33H;1-16H;1-17,26H.
What are the key properties of 6-bromo-N,N-bis(2-fluorophenyl)pyren-1-amine;6-N-(2-fluoro-4,6-diphenylphenyl)-1-N,1-N-bis(2-fluorophenyl)-6-N-phenylpyrene-1,6-diamine;2-fluoro-N,4,6-triphenylaniline?
6-bromo-N,N-bis(2-fluorophenyl)pyren-1-amine;6-N-(2-fluoro-4,6-diphenylphenyl)-1-N,1-N-bis(2-fluorophenyl)-6-N-phenylpyrene-1,6-diamine;2-fluoro-N,4,6-triphenylaniline has a molecular weight of 1566.60 g/mol, XLogP of 31.27, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N,N-bis(2-fluorophenyl)pyren-1-amine;6-N-(2-fluoro-4,6-diphenylphenyl)-1-N,1-N-bis(2-fluorophenyl)-6-N-phenylpyrene-1,6-diamine;2-fluoro-N,4,6-triphenylaniline is sourced from PubChem (CID 160770294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).