3-N-(4-dibenzothiophen-3-ylphenyl)-1-N-phenyl-1-N,3-N-bis(4-phenylphenyl)dibenzothiophene-1,3-diamine

C60H40N2S2 — CID 177116813

IUPAC3-N-(4-dibenzothiophen-3-ylphenyl)-1-N-phenyl-1-N,3-N-bis(4-phenylphenyl)dibenzothiophene-1,3-diamine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccc5c(c4)sc4ccccc45)cc3)c3cc(N(c4ccccc4)c4ccc(-c5ccccc5)cc4)c4c(c3)sc3ccccc34)cc2)cc1
InChIInChI=1S/C60H40N2S2/c1-4-14-41(15-5-1)43-24-31-48(32-25-43)61(49-33-28-45(29-34-49)46-30-37-53-52-20-10-12-22-56(52)63-58(53)38-46)51-39-55(60-54-21-11-13-23-57(54)64-59(60)40-51)62(47-18-8-3-9-19-47)50-35-26-44(27-36-50)42-16-6-2-7-17-42/h1-40H
InChIKeyNZFOBQKHYFPYMR-UHFFFAOYSA-N
MW853.13 g/mol
LogP18.36
Rot. Bonds9

About 3-N-(4-dibenzothiophen-3-ylphenyl)-1-N-phenyl-1-N,3-N-bis(4-phenylphenyl)dibenzothiophene-1,3-diamine

3-N-(4-dibenzothiophen-3-ylphenyl)-1-N-phenyl-1-N,3-N-bis(4-phenylphenyl)dibenzothiophene-1,3-diamine (PubChem CID 177116813) has the molecular formula C60H40N2S2 and a molecular weight of 853.13 g/mol. Its IUPAC name is 3-N-(4-dibenzothiophen-3-ylphenyl)-1-N-phenyl-1-N,3-N-bis(4-phenylphenyl)dibenzothiophene-1,3-diamine.

Molecular Properties

Compound Name3-N-(4-dibenzothiophen-3-ylphenyl)-1-N-phenyl-1-N,3-N-bis(4-phenylphenyl)dibenzothiophene-1,3-diamine
PubChem CID177116813
Molecular FormulaC60H40N2S2
Molecular Weight853.13 g/mol
Exact Mass852.26
IUPAC Name3-N-(4-dibenzothiophen-3-ylphenyl)-1-N-phenyl-1-N,3-N-bis(4-phenylphenyl)dibenzothiophene-1,3-diamine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccc5c(c4)sc4ccccc45)cc3)c3cc(N(c4ccccc4)c4ccc(-c5ccccc5)cc4)c4c(c3)sc3ccccc34)cc2)cc1
InChIInChI=1S/C60H40N2S2/c1-4-14-41(15-5-1)43-24-31-48(32-25-43)61(49-33-28-45(29-34-49)46-30-37-53-52-20-10-12-22-56(52)63-58(53)38-46)51-39-55(60-54-21-11-13-23-57(54)64-59(60)40-51)62(47-18-8-3-9-19-47)50-35-26-44(27-36-50)42-16-6-2-7-17-42/h1-40H
InChIKeyNZFOBQKHYFPYMR-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-[4-(3-dibenzothiophen-3-ylphenyl)phenyl]-N,4-diphenylaniline
CID 118186818
2-N,2-N,3-N-triphenyl-3-N-[1-(N-phenylanilino)dibenzothiophen-3-yl]dibenzothiophene-2,3-diamine
CID 162493621
N-dibenzothiophen-3-yl-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 154031425
N,4-diphenyl-N-[4-(7-phenyldibenzothiophen-3-yl)phenyl]aniline
CID 118186820
N-[4-[8-[4-(N-phenylanilino)phenyl]dibenzothiophen-3-yl]phenyl]-N-(3-phenylphenyl)dibenzothiophen-1-amine
CID 134553278
N-[4-(3-dibenzothiophen-3-ylphenyl)phenyl]-N-[4-(3,5-diphenylphenyl)phenyl]-4-phenylaniline
CID 121261338
1-N,3-N-diphenyl-1-N,3-N-bis(4-phenylphenyl)naphtho[2,3-b][1]benzothiole-1,3-diamine
CID 166856335
8-dibenzothiophen-3-yl-N-phenyl-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 90076252
5-[4-(N-dibenzothiophen-3-yl-3-phenylanilino)naphthalen-1-yl]-1-N,1-N,3-N-triphenyl-3-N-(4-phenylphenyl)benzene-1,3-diamine
CID 146588762
N-phenyl-N-[4-[4-(N-(4-phenylphenyl)anilino)phenyl]naphthalen-1-yl]dibenzothiophen-3-amine
CID 153299795
1-N-dibenzothiophen-3-yl-4-N-phenyl-4-N-(4-phenylnaphthalen-1-yl)-1-N-(4-phenylphenyl)benzene-1,4-diamine
CID 177116967
7-N-dibenzothiophen-3-yl-2-N,2-N-diphenyl-7-N-[4-[3-(N-phenylanilino)phenyl]phenyl]dibenzothiophene-2,7-diamine
CID 131979873

Frequently Asked Questions

What is the IUPAC name of 3-N-(4-dibenzothiophen-3-ylphenyl)-1-N-phenyl-1-N,3-N-bis(4-phenylphenyl)dibenzothiophene-1,3-diamine?
The IUPAC name of 3-N-(4-dibenzothiophen-3-ylphenyl)-1-N-phenyl-1-N,3-N-bis(4-phenylphenyl)dibenzothiophene-1,3-diamine (CID 177116813) is 3-N-(4-dibenzothiophen-3-ylphenyl)-1-N-phenyl-1-N,3-N-bis(4-phenylphenyl)dibenzothiophene-1,3-diamine.
What is the SMILES notation for 3-N-(4-dibenzothiophen-3-ylphenyl)-1-N-phenyl-1-N,3-N-bis(4-phenylphenyl)dibenzothiophene-1,3-diamine?
The canonical SMILES for 3-N-(4-dibenzothiophen-3-ylphenyl)-1-N-phenyl-1-N,3-N-bis(4-phenylphenyl)dibenzothiophene-1,3-diamine is c1ccc(-c2ccc(N(c3ccc(-c4ccc5c(c4)sc4ccccc45)cc3)c3cc(N(c4ccccc4)c4ccc(-c5ccccc5)cc4)c4c(c3)sc3ccccc34)cc2)cc1.
What is the InChIKey of 3-N-(4-dibenzothiophen-3-ylphenyl)-1-N-phenyl-1-N,3-N-bis(4-phenylphenyl)dibenzothiophene-1,3-diamine?
The InChIKey is NZFOBQKHYFPYMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H40N2S2/c1-4-14-41(15-5-1)43-24-31-48(32-25-43)61(49-33-28-45(29-34-49)46-30-37-53-52-20-10-12-22-56(52)63-58(53)38-46)51-39-55(60-54-21-11-13-23-57(54)64-59(60)40-51)62(47-18-8-3-9-19-47)50-35-26-44(27-36-50)42-16-6-2-7-17-42/h1-40H.
What are the key properties of 3-N-(4-dibenzothiophen-3-ylphenyl)-1-N-phenyl-1-N,3-N-bis(4-phenylphenyl)dibenzothiophene-1,3-diamine?
3-N-(4-dibenzothiophen-3-ylphenyl)-1-N-phenyl-1-N,3-N-bis(4-phenylphenyl)dibenzothiophene-1,3-diamine 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 3-N-(4-dibenzothiophen-3-ylphenyl)-1-N-phenyl-1-N,3-N-bis(4-phenylphenyl)dibenzothiophene-1,3-diamine is sourced from PubChem (CID 177116813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).