3-N-(2,6-diphenylphenyl)-5-fluoro-1-N,1-N,3-N-triphenylbenzene-1,3-diamine

C42H31FN2 — CID 164813849

IUPAC3-N-(2,6-diphenylphenyl)-5-fluoro-1-N,1-N,3-N-triphenylbenzene-1,3-diamine
SMILESFc1cc(N(c2ccccc2)c2ccccc2)cc(N(c2ccccc2)c2c(-c3ccccc3)cccc2-c2ccccc2)c1
InChIInChI=1S/C42H31FN2/c43-34-29-38(44(35-21-10-3-11-22-35)36-23-12-4-13-24-36)31-39(30-34)45(37-25-14-5-15-26-37)42-40(32-17-6-1-7-18-32)27-16-28-41(42)33-19-8-2-9-20-33/h1-31H
InChIKeyFZJCEQZPMGIRQP-UHFFFAOYSA-N
MW582.72 g/mol
LogP12.10
Rot. Bonds8

About 3-N-(2,6-diphenylphenyl)-5-fluoro-1-N,1-N,3-N-triphenylbenzene-1,3-diamine

3-N-(2,6-diphenylphenyl)-5-fluoro-1-N,1-N,3-N-triphenylbenzene-1,3-diamine (PubChem CID 164813849) has the molecular formula C42H31FN2 and a molecular weight of 582.72 g/mol. Its IUPAC name is 3-N-(2,6-diphenylphenyl)-5-fluoro-1-N,1-N,3-N-triphenylbenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(2,6-diphenylphenyl)-5-fluoro-1-N,1-N,3-N-triphenylbenzene-1,3-diamine
PubChem CID164813849
Molecular FormulaC42H31FN2
Molecular Weight582.72 g/mol
Exact Mass582.25
IUPAC Name3-N-(2,6-diphenylphenyl)-5-fluoro-1-N,1-N,3-N-triphenylbenzene-1,3-diamine
SMILESFc1cc(N(c2ccccc2)c2ccccc2)cc(N(c2ccccc2)c2c(-c3ccccc3)cccc2-c2ccccc2)c1
InChIInChI=1S/C42H31FN2/c43-34-29-38(44(35-21-10-3-11-22-35)36-23-12-4-13-24-36)31-39(30-34)45(37-25-14-5-15-26-37)42-40(32-17-6-1-7-18-32)27-16-28-41(42)33-19-8-2-9-20-33/h1-31H
InChIKeyFZJCEQZPMGIRQP-UHFFFAOYSA-N
XLogP12.10
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.72
LogP ≤ 512.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-N,3-N-bis(2,6-diphenylphenyl)-1-N,3-N,5-N,5-N-tetrakis(4-phenylphenyl)benzene-1,3,5-triamine
CID 164813761
4-N-[3-(N-[3,5-bis(N-phenylanilino)phenyl]anilino)phenyl]-4-N-(2,6-diphenylphenyl)-2-N,2-N,6-N,6-N-tetraphenylpyridine-2,4,6-triamine
CID 169021212
2,6-diphenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline
CID 90132236
1-N,1-N,3-N,5-N,5-N-pentakis-phenyl-3-N-(2-phenylphenyl)benzene-1,3,5-triamine
CID 164813791
1-N,3-N,6-N,8-N-tetrakis(3,5-difluorophenyl)-1-N,3-N,6-N-tris(2,6-diphenylphenyl)-8-N-(2-fluoro-6-phenylphenyl)pyrene-1,3,6,8-tetramine
CID 176876534
5-N-[3-[3,5-bis(N-[2-(4-tert-butylphenyl)phenyl]anilino)-N-(2,6-diphenylphenyl)anilino]phenyl]-1-N,3-N-bis[2-(4-tert-butylphenyl)phenyl]-1-N,3-N,5-N-triphenylbenzene-1,3,5-triamine
CID 166011294
3-N-[3-(N-[3-(N-[3-(N-[3,5-bis(N-phenylanilino)phenyl]anilino)phenyl]anilino)-5-(N-phenylanilino)phenyl]anilino)phenyl]-1-N,1-N,3-N,5-N,5-N-pentakis-phenylbenzene-1,3,5-triamine
CID 155054486
2-[3-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-6-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-N-(3-methylphenyl)-N-(4-phenylphenyl)aniline
CID 167255202
1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine
CID 4163727
1-N,1-N,3-N-triphenyl-3-N-[3-(N-[3-(N-[3-(N-phenylanilino)phenyl]anilino)phenyl]anilino)phenyl]benzene-1,3-diamine
CID 58623553
3-(2-phenylphenyl)-N,N-bis[4-[4-(4-phenylphenyl)phenyl]phenyl]aniline
CID 146665629
3-phenyl-N-(4-phenylphenyl)-N-[4-[2-[4-(4-phenyl-N-(3-phenylphenyl)anilino)phenyl]phenyl]phenyl]aniline
CID 121386998

Frequently Asked Questions

What is the IUPAC name of 3-N-(2,6-diphenylphenyl)-5-fluoro-1-N,1-N,3-N-triphenylbenzene-1,3-diamine?
The IUPAC name of 3-N-(2,6-diphenylphenyl)-5-fluoro-1-N,1-N,3-N-triphenylbenzene-1,3-diamine (CID 164813849) is 3-N-(2,6-diphenylphenyl)-5-fluoro-1-N,1-N,3-N-triphenylbenzene-1,3-diamine.
What is the SMILES notation for 3-N-(2,6-diphenylphenyl)-5-fluoro-1-N,1-N,3-N-triphenylbenzene-1,3-diamine?
The canonical SMILES for 3-N-(2,6-diphenylphenyl)-5-fluoro-1-N,1-N,3-N-triphenylbenzene-1,3-diamine is Fc1cc(N(c2ccccc2)c2ccccc2)cc(N(c2ccccc2)c2c(-c3ccccc3)cccc2-c2ccccc2)c1.
What is the InChIKey of 3-N-(2,6-diphenylphenyl)-5-fluoro-1-N,1-N,3-N-triphenylbenzene-1,3-diamine?
The InChIKey is FZJCEQZPMGIRQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H31FN2/c43-34-29-38(44(35-21-10-3-11-22-35)36-23-12-4-13-24-36)31-39(30-34)45(37-25-14-5-15-26-37)42-40(32-17-6-1-7-18-32)27-16-28-41(42)33-19-8-2-9-20-33/h1-31H.
What are the key properties of 3-N-(2,6-diphenylphenyl)-5-fluoro-1-N,1-N,3-N-triphenylbenzene-1,3-diamine?
3-N-(2,6-diphenylphenyl)-5-fluoro-1-N,1-N,3-N-triphenylbenzene-1,3-diamine has a molecular weight of 582.72 g/mol, XLogP of 12.10, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(2,6-diphenylphenyl)-5-fluoro-1-N,1-N,3-N-triphenylbenzene-1,3-diamine is sourced from PubChem (CID 164813849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).