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

C60H40N2S2 — CID 139322283

IUPACN-[2-[2-(N-dibenzothiophen-4-yl-4-phenylanilino)phenyl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-4-amine
SMILESc1ccc(-c2ccc(N(c3ccccc3-c3ccccc3N(c3ccc(-c4ccccc4)cc3)c3cccc4c3sc3ccccc34)c3cccc4c3sc3ccccc34)cc2)cc1
InChIInChI=1S/C60H40N2S2/c1-3-17-41(18-4-1)43-33-37-45(38-34-43)61(55-29-15-25-51-49-23-9-13-31-57(49)63-59(51)55)53-27-11-7-21-47(53)48-22-8-12-28-54(48)62(46-39-35-44(36-40-46)42-19-5-2-6-20-42)56-30-16-26-52-50-24-10-14-32-58(50)64-60(52)56/h1-40H
InChIKeyQYOOJYQABZCLSD-UHFFFAOYSA-N
MW853.13 g/mol
LogP18.36
Rot. Bonds9

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

N-[2-[2-(N-dibenzothiophen-4-yl-4-phenylanilino)phenyl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-4-amine (PubChem CID 139322283) has the molecular formula C60H40N2S2 and a molecular weight of 853.13 g/mol. Its IUPAC name is N-[2-[2-(N-dibenzothiophen-4-yl-4-phenylanilino)phenyl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-4-amine.

Molecular Properties

Compound NameN-[2-[2-(N-dibenzothiophen-4-yl-4-phenylanilino)phenyl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-4-amine
PubChem CID139322283
Molecular FormulaC60H40N2S2
Molecular Weight853.13 g/mol
Exact Mass852.26
IUPAC NameN-[2-[2-(N-dibenzothiophen-4-yl-4-phenylanilino)phenyl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-4-amine
SMILESc1ccc(-c2ccc(N(c3ccccc3-c3ccccc3N(c3ccc(-c4ccccc4)cc3)c3cccc4c3sc3ccccc34)c3cccc4c3sc3ccccc34)cc2)cc1
InChIInChI=1S/C60H40N2S2/c1-3-17-41(18-4-1)43-33-37-45(38-34-43)61(55-29-15-25-51-49-23-9-13-31-57(49)63-59(51)55)53-27-11-7-21-47(53)48-22-8-12-28-54(48)62(46-39-35-44(36-40-46)42-19-5-2-6-20-42)56-30-16-26-52-50-24-10-14-32-58(50)64-60(52)56/h1-40H
InChIKeyQYOOJYQABZCLSD-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

N-dibenzothiophen-4-yl-N-[4-(4-phenylphenyl)phenyl]dibenzothiophen-4-amine
CID 90350977
N-dibenzothiophen-4-yl-N-[4-(5-phenylnaphthalen-1-yl)phenyl]dibenzothiophen-4-amine
CID 139363076
2-dibenzothiophen-4-yl-N-phenyl-N-(4-phenylphenyl)aniline
CID 129274012
N-[3-[2-(N-dibenzothiophen-4-yl-4-phenylanilino)phenyl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-4-amine
CID 167086291
N-(4-phenylphenyl)-N-[2-phenyl-4-(4-phenylphenyl)phenyl]dibenzothiophen-4-amine
CID 155122859
N-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-N-[4-(4-phenylphenyl)phenyl]dibenzothiophen-4-amine
CID 167396867
N-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenylphenyl)-2-[2-(2-phenylphenyl)phenyl]aniline
CID 172500791
N-dibenzothiophen-4-yl-6-[4-(N-phenylanilino)phenyl]-N-(4-phenylphenyl)dibenzothiophen-1-amine
CID 153434003
N-[4-[4-(N-[4-[4-(N-dibenzothiophen-4-ylanilino)phenyl]phenyl]anilino)phenyl]phenyl]-N-phenyldibenzothiophen-4-amine
CID 147452405
N-phenyl-N-[4-[4-(N-(4-phenylphenyl)anilino)phenyl]naphthalen-1-yl]dibenzothiophen-4-amine
CID 153299777
2-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)-N,N-bis(4-phenylphenyl)aniline
CID 165023015
N-(4-phenanthren-2-ylphenyl)-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]dibenzothiophen-4-amine
CID 172502003

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(N-dibenzothiophen-4-yl-4-phenylanilino)phenyl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-4-amine?
The IUPAC name of N-[2-[2-(N-dibenzothiophen-4-yl-4-phenylanilino)phenyl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-4-amine (CID 139322283) is N-[2-[2-(N-dibenzothiophen-4-yl-4-phenylanilino)phenyl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-4-amine.
What is the SMILES notation for N-[2-[2-(N-dibenzothiophen-4-yl-4-phenylanilino)phenyl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-4-amine?
The canonical SMILES for N-[2-[2-(N-dibenzothiophen-4-yl-4-phenylanilino)phenyl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-4-amine is c1ccc(-c2ccc(N(c3ccccc3-c3ccccc3N(c3ccc(-c4ccccc4)cc3)c3cccc4c3sc3ccccc34)c3cccc4c3sc3ccccc34)cc2)cc1.
What is the InChIKey of N-[2-[2-(N-dibenzothiophen-4-yl-4-phenylanilino)phenyl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-4-amine?
The InChIKey is QYOOJYQABZCLSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H40N2S2/c1-3-17-41(18-4-1)43-33-37-45(38-34-43)61(55-29-15-25-51-49-23-9-13-31-57(49)63-59(51)55)53-27-11-7-21-47(53)48-22-8-12-28-54(48)62(46-39-35-44(36-40-46)42-19-5-2-6-20-42)56-30-16-26-52-50-24-10-14-32-58(50)64-60(52)56/h1-40H.
What are the key properties of N-[2-[2-(N-dibenzothiophen-4-yl-4-phenylanilino)phenyl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-4-amine?
N-[2-[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-[2-[2-(N-dibenzothiophen-4-yl-4-phenylanilino)phenyl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-4-amine is sourced from PubChem (CID 139322283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).