4-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-N,N-diphenylaniline

C25H21NO2S — CID 118066965

IUPAC4-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-N,N-diphenylaniline
SMILESCc1sc(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)c2c1OCCO2
InChIInChI=1S/C25H21NO2S/c1-18-23-24(28-17-16-27-23)25(29-18)19-12-14-22(15-13-19)26(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-15H,16-17H2,1H3
InChIKeyIGVSXTDTVCDLLK-UHFFFAOYSA-N
MW399.52 g/mol
LogP6.96
Rot. Bonds4

About 4-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-N,N-diphenylaniline

4-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-N,N-diphenylaniline (PubChem CID 118066965) has the molecular formula C25H21NO2S and a molecular weight of 399.52 g/mol. Its IUPAC name is 4-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-N,N-diphenylaniline.

Molecular Properties

Compound Name4-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-N,N-diphenylaniline
PubChem CID118066965
Molecular FormulaC25H21NO2S
Molecular Weight399.52 g/mol
Exact Mass399.13
IUPAC Name4-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-N,N-diphenylaniline
SMILESCc1sc(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)c2c1OCCO2
InChIInChI=1S/C25H21NO2S/c1-18-23-24(28-17-16-27-23)25(29-18)19-12-14-22(15-13-19)26(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-15H,16-17H2,1H3
InChIKeyIGVSXTDTVCDLLK-UHFFFAOYSA-N
XLogP6.96
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.52
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-N',2-N',7-N',7-N'-tetrakis[4-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)phenyl]-9,9'-spirobi[fluorene]-2',7'-diamine
CID 90057855
9,9-dimethyl-2-N,2-N,7-N,7-N-tetrakis[4-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)phenyl]fluorene-2,7-diamine
CID 90057824
5-[4-[4-[4-(N-phenylanilino)phenyl]-N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-7-carbaldehyde
CID 102200809
N-[4-(7-phenyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)phenyl]-N-(4-phenylphenyl)triphenylen-2-amine
CID 138657528
5,7-bis(4-methylphenyl)-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 102336686
4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-N,N-bis[4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)phenyl]aniline
CID 59696867
(Z)-2-isocyano-3-[5-[4-(N-phenylanilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]prop-2-enoic acid
CID 123911467
4-[5-methyl-2-[4-(N-phenylanilino)phenyl]thiophen-3-yl]-N,N-diphenylaniline
CID 130387303
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

Frequently Asked Questions

What is the IUPAC name of 4-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-N,N-diphenylaniline?
The IUPAC name of 4-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-N,N-diphenylaniline (CID 118066965) is 4-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-N,N-diphenylaniline.
What is the SMILES notation for 4-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-N,N-diphenylaniline?
The canonical SMILES for 4-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-N,N-diphenylaniline is Cc1sc(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)c2c1OCCO2.
What is the InChIKey of 4-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-N,N-diphenylaniline?
The InChIKey is IGVSXTDTVCDLLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO2S/c1-18-23-24(28-17-16-27-23)25(29-18)19-12-14-22(15-13-19)26(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-15H,16-17H2,1H3.
What are the key properties of 4-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-N,N-diphenylaniline?
4-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-N,N-diphenylaniline has a molecular weight of 399.52 g/mol, XLogP of 6.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-N,N-diphenylaniline is sourced from PubChem (CID 118066965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).