N-[3-[2-(N-dibenzothiophen-4-yl-4-phenylanilino)phenyl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-4-amine

C60H40N2S2 — CID 167086291

IUPACN-[3-[2-(N-dibenzothiophen-4-yl-4-phenylanilino)phenyl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-4-amine
SMILESc1ccc(-c2ccc(N(c3cccc(-c4ccccc4N(c4ccc(-c5ccccc5)cc4)c4cccc5c4sc4ccccc45)c3)c3cccc4c3sc3ccccc34)cc2)cc1
InChIInChI=1S/C60H40N2S2/c1-3-16-41(17-4-1)43-32-36-46(37-33-43)61(55-28-14-25-52-50-23-8-11-30-57(50)63-59(52)55)48-21-13-20-45(40-48)49-22-7-10-27-54(49)62(47-38-34-44(35-39-47)42-18-5-2-6-19-42)56-29-15-26-53-51-24-9-12-31-58(51)64-60(53)56/h1-40H
InChIKeyCGTHLZKPEDCTAB-UHFFFAOYSA-N
MW853.13 g/mol
LogP18.36
Rot. Bonds9

About N-[3-[2-(N-dibenzothiophen-4-yl-4-phenylanilino)phenyl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-4-amine

N-[3-[2-(N-dibenzothiophen-4-yl-4-phenylanilino)phenyl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-4-amine (PubChem CID 167086291) has the molecular formula C60H40N2S2 and a molecular weight of 853.13 g/mol. Its IUPAC name is N-[3-[2-(N-dibenzothiophen-4-yl-4-phenylanilino)phenyl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-4-amine.

Molecular Properties

Compound NameN-[3-[2-(N-dibenzothiophen-4-yl-4-phenylanilino)phenyl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-4-amine
PubChem CID167086291
Molecular FormulaC60H40N2S2
Molecular Weight853.13 g/mol
Exact Mass852.26
IUPAC NameN-[3-[2-(N-dibenzothiophen-4-yl-4-phenylanilino)phenyl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-4-amine
SMILESc1ccc(-c2ccc(N(c3cccc(-c4ccccc4N(c4ccc(-c5ccccc5)cc4)c4cccc5c4sc4ccccc45)c3)c3cccc4c3sc3ccccc34)cc2)cc1
InChIInChI=1S/C60H40N2S2/c1-3-16-41(17-4-1)43-32-36-46(37-33-43)61(55-28-14-25-52-50-23-8-11-30-57(50)63-59(52)55)48-21-13-20-45(40-48)49-22-7-10-27-54(49)62(47-38-34-44(35-39-47)42-18-5-2-6-19-42)56-29-15-26-53-51-24-9-12-31-58(51)64-60(53)56/h1-40H
InChIKeyCGTHLZKPEDCTAB-UHFFFAOYSA-N
XLogP18.36
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.13
LogP ≤ 518.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(N-(4-dibenzothiophen-4-ylphenyl)anilino)phenyl]-N,N-diphenylaniline
CID 167086686
N-[2-[2-(N-dibenzothiophen-4-yl-4-phenylanilino)phenyl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-4-amine
CID 139322283
N-[2-(2-phenylphenyl)phenyl]-N-[3-(2-phenylphenyl)phenyl]dibenzothiophen-4-amine
CID 164744415
N-(4-phenylnaphthalen-1-yl)-N-[4-(3-phenylnaphthalen-2-yl)phenyl]dibenzothiophen-4-amine;N-[4-(3-phenylnaphthalen-2-yl)phenyl]-N-[2-(4-phenylphenyl)phenyl]dibenzothiophen-4-amine;N-[4-(3-phenylnaphthalen-2-yl)phenyl]-N-[3-(4-phenylphenyl)phenyl]dibenzothiophen-4-amine;N-[4-(3-phenylnaphthalen-2-yl)phenyl]-N-[4-(4-phenylphenyl)phenyl]dibenzothiophen-4-amine
CID 158866237
N-[2-[3-[N-(3-naphthalen-2-ylphenyl)-4-(4-phenylphenyl)anilino]phenyl]phenyl]-N-(2-phenylphenyl)dibenzothiophen-4-amine
CID 167087052
N-[2-[2-[N-(3-naphthalen-2-ylphenyl)-4-(4-phenylphenyl)anilino]phenyl]phenyl]-N-(2-phenylphenyl)dibenzothiophen-4-amine
CID 167086407
N-dibenzothiophen-4-yl-N-[4-(4-phenylphenyl)phenyl]dibenzothiophen-4-amine
CID 90350977
N-[3-[3-[dibenzothiophen-4-yl(naphthalen-1-yl)amino]phenyl]phenyl]-6-phenyl-N-(4-phenylphenyl)dibenzothiophen-4-amine
CID 167086636
N-(3-dibenzothiophen-4-ylphenyl)-2-naphthalen-1-yl-N-(4-phenylphenyl)aniline
CID 168767151
2-dibenzothiophen-4-yl-N-phenyl-N-(4-phenylphenyl)aniline
CID 129274012
N-dibenzothiophen-4-yl-N-[4-(5-phenylnaphthalen-1-yl)phenyl]dibenzothiophen-4-amine
CID 139363076
N-[4-[4-(N-[4-[4-(N-dibenzothiophen-4-ylanilino)phenyl]phenyl]anilino)phenyl]phenyl]-N-phenyldibenzothiophen-4-amine
CID 147452405

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(N-dibenzothiophen-4-yl-4-phenylanilino)phenyl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-4-amine?
The IUPAC name of N-[3-[2-(N-dibenzothiophen-4-yl-4-phenylanilino)phenyl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-4-amine (CID 167086291) is N-[3-[2-(N-dibenzothiophen-4-yl-4-phenylanilino)phenyl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-4-amine.
What is the SMILES notation for N-[3-[2-(N-dibenzothiophen-4-yl-4-phenylanilino)phenyl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-4-amine?
The canonical SMILES for N-[3-[2-(N-dibenzothiophen-4-yl-4-phenylanilino)phenyl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-4-amine is c1ccc(-c2ccc(N(c3cccc(-c4ccccc4N(c4ccc(-c5ccccc5)cc4)c4cccc5c4sc4ccccc45)c3)c3cccc4c3sc3ccccc34)cc2)cc1.
What is the InChIKey of N-[3-[2-(N-dibenzothiophen-4-yl-4-phenylanilino)phenyl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-4-amine?
The InChIKey is CGTHLZKPEDCTAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H40N2S2/c1-3-16-41(17-4-1)43-32-36-46(37-33-43)61(55-28-14-25-52-50-23-8-11-30-57(50)63-59(52)55)48-21-13-20-45(40-48)49-22-7-10-27-54(49)62(47-38-34-44(35-39-47)42-18-5-2-6-19-42)56-29-15-26-53-51-24-9-12-31-58(51)64-60(53)56/h1-40H.
What are the key properties of N-[3-[2-(N-dibenzothiophen-4-yl-4-phenylanilino)phenyl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-4-amine?
N-[3-[2-(N-dibenzothiophen-4-yl-4-phenylanilino)phenyl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-4-amine has a molecular weight of 853.13 g/mol, XLogP of 18.36, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(N-dibenzothiophen-4-yl-4-phenylanilino)phenyl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-4-amine is sourced from PubChem (CID 167086291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).