4-[5-(4-bromophenyl)-3,4-diphenylthiophen-2-yl]-N,N-diphenylaniline

C40H28BrNS — CID 139970614

IUPAC4-[5-(4-bromophenyl)-3,4-diphenylthiophen-2-yl]-N,N-diphenylaniline
SMILESBrc1ccc(-c2sc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)c(-c3ccccc3)c2-c2ccccc2)cc1
InChIInChI=1S/C40H28BrNS/c41-33-25-21-31(22-26-33)39-37(29-13-5-1-6-14-29)38(30-15-7-2-8-16-30)40(43-39)32-23-27-36(28-24-32)42(34-17-9-3-10-18-34)35-19-11-4-12-20-35/h1-28H
InChIKeyYBRQURSBNOPKLU-UHFFFAOYSA-N
MW634.64 g/mol
LogP12.65
Rot. Bonds7

About 4-[5-(4-bromophenyl)-3,4-diphenylthiophen-2-yl]-N,N-diphenylaniline

4-[5-(4-bromophenyl)-3,4-diphenylthiophen-2-yl]-N,N-diphenylaniline (PubChem CID 139970614) has the molecular formula C40H28BrNS and a molecular weight of 634.64 g/mol. Its IUPAC name is 4-[5-(4-bromophenyl)-3,4-diphenylthiophen-2-yl]-N,N-diphenylaniline.

Molecular Properties

Compound Name4-[5-(4-bromophenyl)-3,4-diphenylthiophen-2-yl]-N,N-diphenylaniline
PubChem CID139970614
Molecular FormulaC40H28BrNS
Molecular Weight634.64 g/mol
Exact Mass633.11
IUPAC Name4-[5-(4-bromophenyl)-3,4-diphenylthiophen-2-yl]-N,N-diphenylaniline
SMILESBrc1ccc(-c2sc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)c(-c3ccccc3)c2-c2ccccc2)cc1
InChIInChI=1S/C40H28BrNS/c41-33-25-21-31(22-26-33)39-37(29-13-5-1-6-14-29)38(30-15-7-2-8-16-30)40(43-39)32-23-27-36(28-24-32)42(34-17-9-3-10-18-34)35-19-11-4-12-20-35/h1-28H
InChIKeyYBRQURSBNOPKLU-UHFFFAOYSA-N
XLogP12.65
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.64
LogP ≤ 512.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N,N-diphenyl-4-(3,4,5-triphenylthiophen-2-yl)aniline
CID 14876632
N-[4-(4-bromophenyl)phenyl]-N,3,5-triphenylaniline
CID 121327890
4-(4-bromophenyl)-N,N-diphenylaniline;ethane
CID 143813884
2-(4-bromophenyl)-5-phenanthren-9-yl-3,4-diphenylthiophene
CID 166509046
1-benzyl-4-phenylbenzene;1-bromo-4-phenylbenzene;N,4-diphenyl-N-(4-phenylphenyl)aniline
CID 159014382
N,4-diphenyl-N-[4-[4-(1,4,5-triphenylbenzo[e][1]benzothiol-2-yl)phenyl]phenyl]aniline
CID 58340493
N,4-diphenyl-N-[4-[4-(4-phenyl-N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]phenyl]aniline;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]phenyl]aniline;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]phenyl]aniline;4-phenyl-N-[4-(4-phenylphenyl)phenyl]-N-[4-[4-(4-phenyl-N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]phenyl]aniline
CID 160679121
N-phenyl-4-(4-phenylphenyl)-N-[4-[4-(N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]phenyl]aniline
CID 58925038
N,N-diphenyl-4-[4-(N-[4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]aniline;N,4-diphenyl-N-[4-[4-(N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline
CID 159598544
1-N,1-N-diphenyl-4-N-[4-[4-[4-[N-[4-(N-phenylanilino)phenyl]-4-(4-phenylphenyl)anilino]phenyl]phenyl]phenyl]-4-N-(4-phenylphenyl)benzene-1,4-diamine
CID 59601029
N,4-diphenyl-N-[4-[4-(4-phenyl-N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]phenyl]aniline;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]phenyl]aniline;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]phenyl]aniline
CID 158445844
1-N,1-N,4-N-triphenyl-4-N-(4-phenylphenyl)benzene-1,4-diamine
CID 59738711

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-bromophenyl)-3,4-diphenylthiophen-2-yl]-N,N-diphenylaniline?
The IUPAC name of 4-[5-(4-bromophenyl)-3,4-diphenylthiophen-2-yl]-N,N-diphenylaniline (CID 139970614) is 4-[5-(4-bromophenyl)-3,4-diphenylthiophen-2-yl]-N,N-diphenylaniline.
What is the SMILES notation for 4-[5-(4-bromophenyl)-3,4-diphenylthiophen-2-yl]-N,N-diphenylaniline?
The canonical SMILES for 4-[5-(4-bromophenyl)-3,4-diphenylthiophen-2-yl]-N,N-diphenylaniline is Brc1ccc(-c2sc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)c(-c3ccccc3)c2-c2ccccc2)cc1.
What is the InChIKey of 4-[5-(4-bromophenyl)-3,4-diphenylthiophen-2-yl]-N,N-diphenylaniline?
The InChIKey is YBRQURSBNOPKLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H28BrNS/c41-33-25-21-31(22-26-33)39-37(29-13-5-1-6-14-29)38(30-15-7-2-8-16-30)40(43-39)32-23-27-36(28-24-32)42(34-17-9-3-10-18-34)35-19-11-4-12-20-35/h1-28H.
What are the key properties of 4-[5-(4-bromophenyl)-3,4-diphenylthiophen-2-yl]-N,N-diphenylaniline?
4-[5-(4-bromophenyl)-3,4-diphenylthiophen-2-yl]-N,N-diphenylaniline has a molecular weight of 634.64 g/mol, XLogP of 12.65, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-bromophenyl)-3,4-diphenylthiophen-2-yl]-N,N-diphenylaniline is sourced from PubChem (CID 139970614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).