4-[4-(N-[4-(8-dibenzofuran-3-yldibenzothiophen-2-yl)phenyl]anilino)phenyl]-N,N-diphenylaniline

C60H40N2OS — CID 90076231

IUPAC4-[4-(N-[4-(8-dibenzofuran-3-yldibenzothiophen-2-yl)phenyl]anilino)phenyl]-N,N-diphenylaniline
SMILESc1ccc(N(c2ccccc2)c2ccc(-c3ccc(N(c4ccccc4)c4ccc(-c5ccc6sc7ccc(-c8ccc9c(c8)oc8ccccc89)cc7c6c5)cc4)cc3)cc2)cc1
InChIInChI=1S/C60H40N2OS/c1-4-12-47(13-5-1)61(48-14-6-2-7-15-48)50-29-20-41(21-30-50)42-22-31-51(32-23-42)62(49-16-8-3-9-17-49)52-33-24-43(25-34-52)44-27-36-59-55(38-44)56-39-45(28-37-60(56)64-59)46-26-35-54-53-18-10-11-19-57(53)63-58(54)40-46/h1-40H
InChIKeyGARILHJGVQJQQH-UHFFFAOYSA-N
MW837.06 g/mol
LogP17.89
Rot. Bonds9

About 4-[4-(N-[4-(8-dibenzofuran-3-yldibenzothiophen-2-yl)phenyl]anilino)phenyl]-N,N-diphenylaniline

4-[4-(N-[4-(8-dibenzofuran-3-yldibenzothiophen-2-yl)phenyl]anilino)phenyl]-N,N-diphenylaniline (PubChem CID 90076231) has the molecular formula C60H40N2OS and a molecular weight of 837.06 g/mol. Its IUPAC name is 4-[4-(N-[4-(8-dibenzofuran-3-yldibenzothiophen-2-yl)phenyl]anilino)phenyl]-N,N-diphenylaniline.

Molecular Properties

Compound Name4-[4-(N-[4-(8-dibenzofuran-3-yldibenzothiophen-2-yl)phenyl]anilino)phenyl]-N,N-diphenylaniline
PubChem CID90076231
Molecular FormulaC60H40N2OS
Molecular Weight837.06 g/mol
Exact Mass836.29
IUPAC Name4-[4-(N-[4-(8-dibenzofuran-3-yldibenzothiophen-2-yl)phenyl]anilino)phenyl]-N,N-diphenylaniline
SMILESc1ccc(N(c2ccccc2)c2ccc(-c3ccc(N(c4ccccc4)c4ccc(-c5ccc6sc7ccc(-c8ccc9c(c8)oc8ccccc89)cc7c6c5)cc4)cc3)cc2)cc1
InChIInChI=1S/C60H40N2OS/c1-4-12-47(13-5-1)61(48-14-6-2-7-15-48)50-29-20-41(21-30-50)42-22-31-51(32-23-42)62(49-16-8-3-9-17-49)52-33-24-43(25-34-52)44-27-36-59-55(38-44)56-39-45(28-37-60(56)64-59)46-26-35-54-53-18-10-11-19-57(53)63-58(54)40-46/h1-40H
InChIKeyGARILHJGVQJQQH-UHFFFAOYSA-N
XLogP17.89
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.06
LogP ≤ 517.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[7-(3-dibenzofuran-3-ylphenyl)dibenzothiophen-2-yl]-N,N-diphenylaniline
CID 90076355
N-(4-dibenzothiophen-2-ylphenyl)-N-(4-phenylphenyl)dibenzofuran-3-amine
CID 129085217
4-dibenzofuran-2-yl-N,N-bis(4-dibenzothiophen-2-ylphenyl)aniline;4-dibenzothiophen-2-yl-N,N-bis(4-dibenzothiophen-2-ylphenyl)aniline
CID 157275659
2-N-dibenzofuran-3-yl-7-N,7-N-diphenyl-2-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine
CID 146574016
N-dibenzothiophen-2-yl-N-(4-phenylphenyl)dibenzofuran-3-amine
CID 129119904
N-[4-[4-(N-dibenzothiophen-2-ylanilino)phenyl]phenyl]-N-phenyldibenzothiophen-3-amine;N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]dibenzofuran-3-amine
CID 161374051
5-[7-[dibenzofuran-2-yl(dibenzothiophen-2-yl)amino]dibenzofuran-2-yl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine
CID 146588601
N-[4-(2-dibenzofuran-3-yldibenzothiophen-3-yl)phenyl]-N,4-diphenylaniline
CID 138707755
7-N-dibenzofuran-2-yl-2-N,2-N-diphenyl-7-N-(3-phenylphenyl)dibenzothiophene-2,7-diamine;7-N-dibenzofuran-2-yl-2-N,2-N-diphenyl-7-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine;7-N-dibenzothiophen-3-yl-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine
CID 161416288
7-N-dibenzofuran-2-yl-2-N,2-N-diphenyl-7-N-(3-phenylphenyl)dibenzothiophene-2,7-diamine
CID 139422551
8-(6-dibenzofuran-3-yldibenzofuran-2-yl)-N-phenyl-N-(3-phenylphenyl)dibenzothiophen-3-amine
CID 174244859
3-[3-(N-(4-dibenzofuran-3-ylphenyl)-4-phenylanilino)phenyl]-N,N-bis(4-phenylphenyl)aniline
CID 167086964

Frequently Asked Questions

What is the IUPAC name of 4-[4-(N-[4-(8-dibenzofuran-3-yldibenzothiophen-2-yl)phenyl]anilino)phenyl]-N,N-diphenylaniline?
The IUPAC name of 4-[4-(N-[4-(8-dibenzofuran-3-yldibenzothiophen-2-yl)phenyl]anilino)phenyl]-N,N-diphenylaniline (CID 90076231) is 4-[4-(N-[4-(8-dibenzofuran-3-yldibenzothiophen-2-yl)phenyl]anilino)phenyl]-N,N-diphenylaniline.
What is the SMILES notation for 4-[4-(N-[4-(8-dibenzofuran-3-yldibenzothiophen-2-yl)phenyl]anilino)phenyl]-N,N-diphenylaniline?
The canonical SMILES for 4-[4-(N-[4-(8-dibenzofuran-3-yldibenzothiophen-2-yl)phenyl]anilino)phenyl]-N,N-diphenylaniline is c1ccc(N(c2ccccc2)c2ccc(-c3ccc(N(c4ccccc4)c4ccc(-c5ccc6sc7ccc(-c8ccc9c(c8)oc8ccccc89)cc7c6c5)cc4)cc3)cc2)cc1.
What is the InChIKey of 4-[4-(N-[4-(8-dibenzofuran-3-yldibenzothiophen-2-yl)phenyl]anilino)phenyl]-N,N-diphenylaniline?
The InChIKey is GARILHJGVQJQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H40N2OS/c1-4-12-47(13-5-1)61(48-14-6-2-7-15-48)50-29-20-41(21-30-50)42-22-31-51(32-23-42)62(49-16-8-3-9-17-49)52-33-24-43(25-34-52)44-27-36-59-55(38-44)56-39-45(28-37-60(56)64-59)46-26-35-54-53-18-10-11-19-57(53)63-58(54)40-46/h1-40H.
What are the key properties of 4-[4-(N-[4-(8-dibenzofuran-3-yldibenzothiophen-2-yl)phenyl]anilino)phenyl]-N,N-diphenylaniline?
4-[4-(N-[4-(8-dibenzofuran-3-yldibenzothiophen-2-yl)phenyl]anilino)phenyl]-N,N-diphenylaniline has a molecular weight of 837.06 g/mol, XLogP of 17.89, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(N-[4-(8-dibenzofuran-3-yldibenzothiophen-2-yl)phenyl]anilino)phenyl]-N,N-diphenylaniline is sourced from PubChem (CID 90076231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).