N-[4-[8-[4-(N-phenylanilino)phenyl]dibenzothiophen-3-yl]phenyl]-N-(3-phenylphenyl)dibenzothiophen-1-amine

C60H40N2S2 — CID 134553278

IUPACN-[4-[8-[4-(N-phenylanilino)phenyl]dibenzothiophen-3-yl]phenyl]-N-(3-phenylphenyl)dibenzothiophen-1-amine
SMILESc1ccc(-c2cccc(N(c3ccc(-c4ccc5c(c4)sc4ccc(-c6ccc(N(c7ccccc7)c7ccccc7)cc6)cc45)cc3)c3cccc4sc5ccccc5c34)c2)cc1
InChIInChI=1S/C60H40N2S2/c1-4-14-41(15-5-1)44-16-12-21-51(38-44)62(55-23-13-25-58-60(55)53-22-10-11-24-56(53)63-58)50-34-28-43(29-35-50)46-30-36-52-54-39-45(31-37-57(54)64-59(52)40-46)42-26-32-49(33-27-42)61(47-17-6-2-7-18-47)48-19-8-3-9-20-48/h1-40H
InChIKeyYSEUPJNVINPQHP-UHFFFAOYSA-N
MW853.13 g/mol
LogP18.36
Rot. Bonds9

About N-[4-[8-[4-(N-phenylanilino)phenyl]dibenzothiophen-3-yl]phenyl]-N-(3-phenylphenyl)dibenzothiophen-1-amine

N-[4-[8-[4-(N-phenylanilino)phenyl]dibenzothiophen-3-yl]phenyl]-N-(3-phenylphenyl)dibenzothiophen-1-amine (PubChem CID 134553278) has the molecular formula C60H40N2S2 and a molecular weight of 853.13 g/mol. Its IUPAC name is N-[4-[8-[4-(N-phenylanilino)phenyl]dibenzothiophen-3-yl]phenyl]-N-(3-phenylphenyl)dibenzothiophen-1-amine.

Molecular Properties

Compound NameN-[4-[8-[4-(N-phenylanilino)phenyl]dibenzothiophen-3-yl]phenyl]-N-(3-phenylphenyl)dibenzothiophen-1-amine
PubChem CID134553278
Molecular FormulaC60H40N2S2
Molecular Weight853.13 g/mol
Exact Mass852.26
IUPAC NameN-[4-[8-[4-(N-phenylanilino)phenyl]dibenzothiophen-3-yl]phenyl]-N-(3-phenylphenyl)dibenzothiophen-1-amine
SMILESc1ccc(-c2cccc(N(c3ccc(-c4ccc5c(c4)sc4ccc(-c6ccc(N(c7ccccc7)c7ccccc7)cc6)cc45)cc3)c3cccc4sc5ccccc5c34)c2)cc1
InChIInChI=1S/C60H40N2S2/c1-4-14-41(15-5-1)44-16-12-21-51(38-44)62(55-23-13-25-58-60(55)53-22-10-11-24-56(53)63-58)50-34-28-43(29-35-50)46-30-36-52-54-39-45(31-37-57(54)64-59(52)40-46)42-26-32-49(33-27-42)61(47-17-6-2-7-18-47)48-19-8-3-9-20-48/h1-40H
InChIKeyYSEUPJNVINPQHP-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

3-(8-dibenzothiophen-3-yldibenzothiophen-2-yl)-N,N-diphenylaniline
CID 90076169
2-N-dibenzothiophen-1-yl-2-N,7-N-diphenyl-7-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine;2-N-dibenzothiophen-3-yl-2-N-naphthalen-1-yl-7-N,7-N-diphenyldibenzothiophene-2,7-diamine
CID 159090908
8-dibenzothiophen-3-yl-N-phenyl-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 90076252
7-N-dibenzothiophen-3-yl-2-N,2-N-diphenyl-7-N-[4-[3-(N-phenylanilino)phenyl]phenyl]dibenzothiophene-2,7-diamine
CID 131979873
N-[4-(3-dibenzothiophen-2-ylphenyl)phenyl]-3-phenyl-N-(4-phenylphenyl)aniline
CID 121261333
N-(3-dibenzothiophen-1-ylphenyl)-N-(4-dibenzothiophen-1-ylphenyl)dibenzothiophen-4-amine;N-(3-dibenzothiophen-2-ylphenyl)-N-(4-dibenzothiophen-1-ylphenyl)dibenzothiophen-4-amine;N-(3-dibenzothiophen-2-ylphenyl)-N-(4-dibenzothiophen-2-ylphenyl)dibenzothiophen-4-amine;N-(3-dibenzothiophen-3-ylphenyl)-N-(4-dibenzothiophen-1-ylphenyl)dibenzothiophen-4-amine
CID 165032773
N-(4-naphtho[2,1-b][1]benzothiol-2-ylphenyl)-N-(4-phenylphenyl)dibenzothiophen-1-amine
CID 170039057
7-N-naphthalen-1-yl-2-N,7-N-diphenyl-2-N-[4-[4-[7-(N-phenylanilino)dibenzothiophen-2-yl]phenyl]phenyl]dibenzothiophene-2,7-diamine
CID 129194290
N-(4-dibenzothiophen-2-ylphenyl)-N-[4-[4-(N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]phenyl]naphthalen-1-amine
CID 147348264
2-N,2-N-diphenyl-7-N-[4-[3-(N-phenylanilino)phenyl]phenyl]-7-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine
CID 131979910
N-[4-(3-dibenzothiophen-3-ylphenyl)phenyl]-N,4-diphenylaniline
CID 118186818
N-[4-(2-phenylphenyl)phenyl]-N-[3-[2-(3-phenylphenyl)phenyl]phenyl]dibenzothiophen-1-amine
CID 164744330

Frequently Asked Questions

What is the IUPAC name of N-[4-[8-[4-(N-phenylanilino)phenyl]dibenzothiophen-3-yl]phenyl]-N-(3-phenylphenyl)dibenzothiophen-1-amine?
The IUPAC name of N-[4-[8-[4-(N-phenylanilino)phenyl]dibenzothiophen-3-yl]phenyl]-N-(3-phenylphenyl)dibenzothiophen-1-amine (CID 134553278) is N-[4-[8-[4-(N-phenylanilino)phenyl]dibenzothiophen-3-yl]phenyl]-N-(3-phenylphenyl)dibenzothiophen-1-amine.
What is the SMILES notation for N-[4-[8-[4-(N-phenylanilino)phenyl]dibenzothiophen-3-yl]phenyl]-N-(3-phenylphenyl)dibenzothiophen-1-amine?
The canonical SMILES for N-[4-[8-[4-(N-phenylanilino)phenyl]dibenzothiophen-3-yl]phenyl]-N-(3-phenylphenyl)dibenzothiophen-1-amine is c1ccc(-c2cccc(N(c3ccc(-c4ccc5c(c4)sc4ccc(-c6ccc(N(c7ccccc7)c7ccccc7)cc6)cc45)cc3)c3cccc4sc5ccccc5c34)c2)cc1.
What is the InChIKey of N-[4-[8-[4-(N-phenylanilino)phenyl]dibenzothiophen-3-yl]phenyl]-N-(3-phenylphenyl)dibenzothiophen-1-amine?
The InChIKey is YSEUPJNVINPQHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H40N2S2/c1-4-14-41(15-5-1)44-16-12-21-51(38-44)62(55-23-13-25-58-60(55)53-22-10-11-24-56(53)63-58)50-34-28-43(29-35-50)46-30-36-52-54-39-45(31-37-57(54)64-59(52)40-46)42-26-32-49(33-27-42)61(47-17-6-2-7-18-47)48-19-8-3-9-20-48/h1-40H.
What are the key properties of N-[4-[8-[4-(N-phenylanilino)phenyl]dibenzothiophen-3-yl]phenyl]-N-(3-phenylphenyl)dibenzothiophen-1-amine?
N-[4-[8-[4-(N-phenylanilino)phenyl]dibenzothiophen-3-yl]phenyl]-N-(3-phenylphenyl)dibenzothiophen-1-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-[4-[8-[4-(N-phenylanilino)phenyl]dibenzothiophen-3-yl]phenyl]-N-(3-phenylphenyl)dibenzothiophen-1-amine is sourced from PubChem (CID 134553278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).