4-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-N,N-bis(4-methoxyphenyl)aniline

C46H40N2O6S — CID 102130343

IUPAC4-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-N,N-bis(4-methoxyphenyl)aniline
SMILESCOc1ccc(N(c2ccc(OC)cc2)c2ccc(-c3sc(-c4ccc(N(c5ccc(OC)cc5)c5ccc(OC)cc5)cc4)c4c3OCCO4)cc2)cc1
InChIInChI=1S/C46H40N2O6S/c1-49-39-21-13-35(14-22-39)47(36-15-23-40(50-2)24-16-36)33-9-5-31(6-10-33)45-43-44(54-30-29-53-43)46(55-45)32-7-11-34(12-8-32)48(37-17-25-41(51-3)26-18-37)38-19-27-42(52-4)28-20-38/h5-28H,29-30H2,1-4H3
InChIKeyJOJPNOVYPGLCMM-UHFFFAOYSA-N
MW748.90 g/mol
LogP11.83
Rot. Bonds12

About 4-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-N,N-bis(4-methoxyphenyl)aniline

4-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-N,N-bis(4-methoxyphenyl)aniline (PubChem CID 102130343) has the molecular formula C46H40N2O6S and a molecular weight of 748.90 g/mol. Its IUPAC name is 4-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-N,N-bis(4-methoxyphenyl)aniline.

Molecular Properties

Compound Name4-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-N,N-bis(4-methoxyphenyl)aniline
PubChem CID102130343
Molecular FormulaC46H40N2O6S
Molecular Weight748.90 g/mol
Exact Mass748.26
IUPAC Name4-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-N,N-bis(4-methoxyphenyl)aniline
SMILESCOc1ccc(N(c2ccc(OC)cc2)c2ccc(-c3sc(-c4ccc(N(c5ccc(OC)cc5)c5ccc(OC)cc5)cc4)c4c3OCCO4)cc2)cc1
InChIInChI=1S/C46H40N2O6S/c1-49-39-21-13-35(14-22-39)47(36-15-23-40(50-2)24-16-36)33-9-5-31(6-10-33)45-43-44(54-30-29-53-43)46(55-45)32-7-11-34(12-8-32)48(37-17-25-41(51-3)26-18-37)38-19-27-42(52-4)28-20-38/h5-28H,29-30H2,1-4H3
InChIKeyJOJPNOVYPGLCMM-UHFFFAOYSA-N
XLogP11.83
TPSA61.86 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.90
LogP ≤ 511.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 4-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-N,N-bis(4-methoxyphenyl)aniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-N,N-bis(4-methoxyphenyl)aniline?
The IUPAC name of 4-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-N,N-bis(4-methoxyphenyl)aniline (CID 102130343) is 4-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-N,N-bis(4-methoxyphenyl)aniline.
What is the SMILES notation for 4-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-N,N-bis(4-methoxyphenyl)aniline?
The canonical SMILES for 4-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-N,N-bis(4-methoxyphenyl)aniline is COc1ccc(N(c2ccc(OC)cc2)c2ccc(-c3sc(-c4ccc(N(c5ccc(OC)cc5)c5ccc(OC)cc5)cc4)c4c3OCCO4)cc2)cc1.
What is the InChIKey of 4-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-N,N-bis(4-methoxyphenyl)aniline?
The InChIKey is JOJPNOVYPGLCMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H40N2O6S/c1-49-39-21-13-35(14-22-39)47(36-15-23-40(50-2)24-16-36)33-9-5-31(6-10-33)45-43-44(54-30-29-53-43)46(55-45)32-7-11-34(12-8-32)48(37-17-25-41(51-3)26-18-37)38-19-27-42(52-4)28-20-38/h5-28H,29-30H2,1-4H3.
What are the key properties of 4-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-N,N-bis(4-methoxyphenyl)aniline?
4-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-N,N-bis(4-methoxyphenyl)aniline has a molecular weight of 748.90 g/mol, XLogP of 11.83, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-N,N-bis(4-methoxyphenyl)aniline is sourced from PubChem (CID 102130343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).