4-[5-methyl-2-[4-(N-phenylanilino)phenyl]thiophen-3-yl]-N,N-diphenylaniline

C41H32N2S — CID 130387303

IUPAC4-[5-methyl-2-[4-(N-phenylanilino)phenyl]thiophen-3-yl]-N,N-diphenylaniline
SMILESCc1cc(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)c(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)s1
InChIInChI=1S/C41H32N2S/c1-31-30-40(32-22-26-38(27-23-32)42(34-14-6-2-7-15-34)35-16-8-3-9-17-35)41(44-31)33-24-28-39(29-25-33)43(36-18-10-4-11-19-36)37-20-12-5-13-21-37/h2-30H,1H3
InChIKeyMQVMXPMKLUPIKY-UHFFFAOYSA-N
MW584.79 g/mol
LogP12.33
Rot. Bonds8

About 4-[5-methyl-2-[4-(N-phenylanilino)phenyl]thiophen-3-yl]-N,N-diphenylaniline

4-[5-methyl-2-[4-(N-phenylanilino)phenyl]thiophen-3-yl]-N,N-diphenylaniline (PubChem CID 130387303) has the molecular formula C41H32N2S and a molecular weight of 584.79 g/mol. Its IUPAC name is 4-[5-methyl-2-[4-(N-phenylanilino)phenyl]thiophen-3-yl]-N,N-diphenylaniline.

Molecular Properties

Compound Name4-[5-methyl-2-[4-(N-phenylanilino)phenyl]thiophen-3-yl]-N,N-diphenylaniline
PubChem CID130387303
Molecular FormulaC41H32N2S
Molecular Weight584.79 g/mol
Exact Mass584.23
IUPAC Name4-[5-methyl-2-[4-(N-phenylanilino)phenyl]thiophen-3-yl]-N,N-diphenylaniline
SMILESCc1cc(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)c(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)s1
InChIInChI=1S/C41H32N2S/c1-31-30-40(32-22-26-38(27-23-32)42(34-14-6-2-7-15-34)35-16-8-3-9-17-35)41(44-31)33-24-28-39(29-25-33)43(36-18-10-4-11-19-36)37-20-12-5-13-21-37/h2-30H,1H3
InChIKeyMQVMXPMKLUPIKY-UHFFFAOYSA-N
XLogP12.33
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.79
LogP ≤ 512.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4,5-diphenyl-2-[4-(N-phenylanilino)phenyl]phenyl]-N,N-diphenylaniline
CID 58943769
N,N-diphenyl-4-[4-[3,6,7-tris[4-[4-(N-phenylanilino)phenyl]phenyl]biphenylen-2-yl]phenyl]aniline
CID 163604474
4-N-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine
CID 165386569
1-N-[4-[4-(N-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]anilino)phenyl]phenyl]-4-N,4-N-bis(4-methylphenyl)-1-N-phenylbenzene-1,4-diamine
CID 21351107
4-N,4-N-bis(4-methylphenyl)-1-N-phenyl-1-N-[4-[4-(N-phenylanilino)phenyl]phenyl]benzene-1,4-diamine
CID 171844865
4-methyl-N-[4-[4-(N-[4-[4-(N-(4-methylphenyl)anilino)phenyl]phenyl]anilino)phenyl]phenyl]-N-phenylaniline
CID 22598588
N,N-diphenyl-4-(3,4,5-triphenylthiophen-2-yl)aniline
CID 14876632
4-N-[4-(5-methylthiophen-2-yl)phenyl]-4-N-[4-[4-[4-(5-methylthiophen-2-yl)-N-[4-(N-phenylanilino)phenyl]anilino]phenyl]phenyl]-1-N,1-N-diphenylbenzene-1,4-diamine
CID 59469925
N,N-diphenyl-4-[4-[4-(N-phenylanilino)phenyl]phenyl]aniline;ethane
CID 143515973
N-[4-[3,5-bis[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline;4-[3,5-bis[4-(N-phenylanilino)phenyl]phenyl]-N,N-diphenylaniline
CID 159992995
1-N,1-N,4-N-triphenyl-4-N-[4-[4-(N-[4-(N-phenylanilino)phenyl]anilino)phenyl]phenyl]benzene-1,4-diamine;1-N,1-N,4-N-triphenyl-4-N-[4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]phenyl]benzene-1,4-diamine;1-N,1-N,4-N-triphenyl-4-N-[4-[4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]phenyl]phenyl]benzene-1,4-diamine
CID 162077719
N,N-diphenyl-4-[4-(N-phenylanilino)phenyl]aniline;N,N-diphenyl-4-[4-(N-[4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]aniline;N,N-diphenyl-4-[4-[4-(N-[4-[4-(N-[4-[4-[4-(N-phenylanilino)phenyl]phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]phenyl]aniline
CID 158321968

Frequently Asked Questions

What is the IUPAC name of 4-[5-methyl-2-[4-(N-phenylanilino)phenyl]thiophen-3-yl]-N,N-diphenylaniline?
The IUPAC name of 4-[5-methyl-2-[4-(N-phenylanilino)phenyl]thiophen-3-yl]-N,N-diphenylaniline (CID 130387303) is 4-[5-methyl-2-[4-(N-phenylanilino)phenyl]thiophen-3-yl]-N,N-diphenylaniline.
What is the SMILES notation for 4-[5-methyl-2-[4-(N-phenylanilino)phenyl]thiophen-3-yl]-N,N-diphenylaniline?
The canonical SMILES for 4-[5-methyl-2-[4-(N-phenylanilino)phenyl]thiophen-3-yl]-N,N-diphenylaniline is Cc1cc(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)c(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)s1.
What is the InChIKey of 4-[5-methyl-2-[4-(N-phenylanilino)phenyl]thiophen-3-yl]-N,N-diphenylaniline?
The InChIKey is MQVMXPMKLUPIKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H32N2S/c1-31-30-40(32-22-26-38(27-23-32)42(34-14-6-2-7-15-34)35-16-8-3-9-17-35)41(44-31)33-24-28-39(29-25-33)43(36-18-10-4-11-19-36)37-20-12-5-13-21-37/h2-30H,1H3.
What are the key properties of 4-[5-methyl-2-[4-(N-phenylanilino)phenyl]thiophen-3-yl]-N,N-diphenylaniline?
4-[5-methyl-2-[4-(N-phenylanilino)phenyl]thiophen-3-yl]-N,N-diphenylaniline has a molecular weight of 584.79 g/mol, XLogP of 12.33, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-methyl-2-[4-(N-phenylanilino)phenyl]thiophen-3-yl]-N,N-diphenylaniline is sourced from PubChem (CID 130387303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).