3-N-dibenzothiophen-2-yl-1-N-naphthalen-1-yl-1-N-(4-naphthalen-1-ylphenyl)-3-N-[8-(9-phenylphenanthren-2-yl)dibenzothiophen-2-yl]benzene-1,3-diamine

C76H48N2S2 — CID 153243030

IUPAC3-N-dibenzothiophen-2-yl-1-N-naphthalen-1-yl-1-N-(4-naphthalen-1-ylphenyl)-3-N-[8-(9-phenylphenanthren-2-yl)dibenzothiophen-2-yl]benzene-1,3-diamine
SMILESc1ccc(-c2cc3cc(-c4ccc5sc6ccc(N(c7cccc(N(c8ccc(-c9cccc%10ccccc9%10)cc8)c8cccc9ccccc89)c7)c7ccc8sc9ccccc9c8c7)cc6c5c4)ccc3c3ccccc23)cc1
InChIInChI=1S/C76H48N2S2/c1-2-15-51(16-3-1)68-45-55-43-53(33-39-63(55)65-25-8-9-26-66(65)68)54-34-40-74-69(44-54)71-48-60(38-42-76(71)80-74)77(59-37-41-75-70(47-59)67-27-10-11-30-73(67)79-75)57-21-14-22-58(46-57)78(72-29-13-20-50-18-5-7-24-64(50)72)56-35-31-52(32-36-56)62-28-12-19-49-17-4-6-23-61(49)62/h1-48H
InChIKeyWRVABHTYHRQKQZ-UHFFFAOYSA-N
MW1053.37 g/mol
LogP22.98
Rot. Bonds9

About 3-N-dibenzothiophen-2-yl-1-N-naphthalen-1-yl-1-N-(4-naphthalen-1-ylphenyl)-3-N-[8-(9-phenylphenanthren-2-yl)dibenzothiophen-2-yl]benzene-1,3-diamine

3-N-dibenzothiophen-2-yl-1-N-naphthalen-1-yl-1-N-(4-naphthalen-1-ylphenyl)-3-N-[8-(9-phenylphenanthren-2-yl)dibenzothiophen-2-yl]benzene-1,3-diamine (PubChem CID 153243030) has the molecular formula C76H48N2S2 and a molecular weight of 1053.37 g/mol. Its IUPAC name is 3-N-dibenzothiophen-2-yl-1-N-naphthalen-1-yl-1-N-(4-naphthalen-1-ylphenyl)-3-N-[8-(9-phenylphenanthren-2-yl)dibenzothiophen-2-yl]benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-dibenzothiophen-2-yl-1-N-naphthalen-1-yl-1-N-(4-naphthalen-1-ylphenyl)-3-N-[8-(9-phenylphenanthren-2-yl)dibenzothiophen-2-yl]benzene-1,3-diamine
PubChem CID153243030
Molecular FormulaC76H48N2S2
Molecular Weight1053.37 g/mol
Exact Mass1052.33
IUPAC Name3-N-dibenzothiophen-2-yl-1-N-naphthalen-1-yl-1-N-(4-naphthalen-1-ylphenyl)-3-N-[8-(9-phenylphenanthren-2-yl)dibenzothiophen-2-yl]benzene-1,3-diamine
SMILESc1ccc(-c2cc3cc(-c4ccc5sc6ccc(N(c7cccc(N(c8ccc(-c9cccc%10ccccc9%10)cc8)c8cccc9ccccc89)c7)c7ccc8sc9ccccc9c8c7)cc6c5c4)ccc3c3ccccc23)cc1
InChIInChI=1S/C76H48N2S2/c1-2-15-51(16-3-1)68-45-55-43-53(33-39-63(55)65-25-8-9-26-66(65)68)54-34-40-74-69(44-54)71-48-60(38-42-76(71)80-74)77(59-37-41-75-70(47-59)67-27-10-11-30-73(67)79-75)57-21-14-22-58(46-57)78(72-29-13-20-50-18-5-7-24-64(50)72)56-35-31-52(32-36-56)62-28-12-19-49-17-4-6-23-61(49)62/h1-48H
InChIKeyWRVABHTYHRQKQZ-UHFFFAOYSA-N
XLogP22.98
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001053.37
LogP ≤ 522.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

N-(4-dibenzothiophen-2-ylphenyl)-5-naphthalen-1-yl-N-(4-phenanthren-9-ylphenyl)-2-phenylaniline
CID 167235077
N-(3-dibenzothiophen-2-ylphenyl)-5-naphthalen-1-yl-N-(4-phenanthren-2-ylphenyl)-2-phenylaniline
CID 167234295
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-diphenyl-N-[4-[4-[3-(8-phenyldibenzothiophen-2-yl)phenyl]phenyl]phenyl]aniline;N-[4-[4-[3-(8-naphthalen-1-yldibenzothiophen-2-yl)phenyl]phenyl]phenyl]-N,4-diphenylaniline;N-[4-[4-[3-(8-naphthalen-1-yldibenzothiophen-2-yl)phenyl]phenyl]phenyl]-N-phenylnaphthalen-1-amine;N-[4-[4-[3-(8-naphthalen-1-yldibenzothiophen-2-yl)phenyl]phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline;N-phenyl-N-[4-[4-[3-(8-phenyldibenzothiophen-2-yl)phenyl]phenyl]phenyl]naphthalen-1-amine;4-phenyl-N-[4-[4-[3-(8-phenyldibenzothiophen-2-yl)phenyl]phenyl]phenyl]-N-(4-phenylphenyl)aniline
CID 160840517
3-dibenzothiophen-2-yl-N-(3-naphthalen-1-ylphenyl)-N-(4-naphthalen-1-ylphenyl)aniline
CID 168767039
N-(4-dibenzothiophen-2-ylphenyl)-N-[4-[4-(N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]phenyl]naphthalen-1-amine
CID 147348264
N-(3-dibenzothiophen-2-ylphenyl)-5-naphthalen-2-yl-N-(4-naphthalen-1-ylphenyl)-2-phenylaniline
CID 167234029
N-[4-[4-(N-dibenzothiophen-3-ylanilino)phenyl]phenyl]-N-phenyldibenzothiophen-3-amine;2-N,8-N-dinaphthalen-1-yl-2-N,8-N-diphenyldibenzothiophene-2,8-diamine;N,N-diphenyl-4-[4-(N-[4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]aniline
CID 161138976
N,N-bis(3-dibenzothiophen-4-ylphenyl)-3-phenylaniline;N-(4-dibenzothiophen-2-ylphenyl)-N-(4-naphthalen-2-ylphenyl)naphthalen-2-amine;N-(4-dibenzothiophen-3-ylphenyl)-N-(4-naphthalen-1-ylphenyl)naphthalen-1-amine;3-dibenzothiophen-4-yl-N-phenyl-N-(4-phenylphenyl)aniline;N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]naphthalen-1-amine;7-dibenzothiophen-4-yl-N-(3-phenylphenyl)-N-[3-(4-phenylphenyl)phenyl]dibenzothiophen-2-amine
CID 161495248
4-dibenzofuran-2-yl-N-(4-dibenzothiophen-2-ylphenyl)-N-(4-naphthalen-1-ylphenyl)aniline;3-dibenzothiophen-2-yl-N-(3-dibenzothiophen-2-ylphenyl)-N-(4-phenylphenyl)aniline;N-(4-dibenzothiophen-2-ylphenyl)-N-naphthalen-1-yldibenzothiophen-2-amine;N-(3-dibenzothiophen-2-ylphenyl)-3-phenyl-N-(4-phenylphenyl)aniline
CID 158126974
N-(4-dibenzothiophen-2-ylphenyl)-N-phenylnaphthalen-1-amine
CID 118405930
N-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(4-phenanthren-9-ylphenyl)dibenzothiophen-2-amine
CID 169065452

Frequently Asked Questions

What is the IUPAC name of 3-N-dibenzothiophen-2-yl-1-N-naphthalen-1-yl-1-N-(4-naphthalen-1-ylphenyl)-3-N-[8-(9-phenylphenanthren-2-yl)dibenzothiophen-2-yl]benzene-1,3-diamine?
The IUPAC name of 3-N-dibenzothiophen-2-yl-1-N-naphthalen-1-yl-1-N-(4-naphthalen-1-ylphenyl)-3-N-[8-(9-phenylphenanthren-2-yl)dibenzothiophen-2-yl]benzene-1,3-diamine (CID 153243030) is 3-N-dibenzothiophen-2-yl-1-N-naphthalen-1-yl-1-N-(4-naphthalen-1-ylphenyl)-3-N-[8-(9-phenylphenanthren-2-yl)dibenzothiophen-2-yl]benzene-1,3-diamine.
What is the SMILES notation for 3-N-dibenzothiophen-2-yl-1-N-naphthalen-1-yl-1-N-(4-naphthalen-1-ylphenyl)-3-N-[8-(9-phenylphenanthren-2-yl)dibenzothiophen-2-yl]benzene-1,3-diamine?
The canonical SMILES for 3-N-dibenzothiophen-2-yl-1-N-naphthalen-1-yl-1-N-(4-naphthalen-1-ylphenyl)-3-N-[8-(9-phenylphenanthren-2-yl)dibenzothiophen-2-yl]benzene-1,3-diamine is c1ccc(-c2cc3cc(-c4ccc5sc6ccc(N(c7cccc(N(c8ccc(-c9cccc%10ccccc9%10)cc8)c8cccc9ccccc89)c7)c7ccc8sc9ccccc9c8c7)cc6c5c4)ccc3c3ccccc23)cc1.
What is the InChIKey of 3-N-dibenzothiophen-2-yl-1-N-naphthalen-1-yl-1-N-(4-naphthalen-1-ylphenyl)-3-N-[8-(9-phenylphenanthren-2-yl)dibenzothiophen-2-yl]benzene-1,3-diamine?
The InChIKey is WRVABHTYHRQKQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H48N2S2/c1-2-15-51(16-3-1)68-45-55-43-53(33-39-63(55)65-25-8-9-26-66(65)68)54-34-40-74-69(44-54)71-48-60(38-42-76(71)80-74)77(59-37-41-75-70(47-59)67-27-10-11-30-73(67)79-75)57-21-14-22-58(46-57)78(72-29-13-20-50-18-5-7-24-64(50)72)56-35-31-52(32-36-56)62-28-12-19-49-17-4-6-23-61(49)62/h1-48H.
What are the key properties of 3-N-dibenzothiophen-2-yl-1-N-naphthalen-1-yl-1-N-(4-naphthalen-1-ylphenyl)-3-N-[8-(9-phenylphenanthren-2-yl)dibenzothiophen-2-yl]benzene-1,3-diamine?
3-N-dibenzothiophen-2-yl-1-N-naphthalen-1-yl-1-N-(4-naphthalen-1-ylphenyl)-3-N-[8-(9-phenylphenanthren-2-yl)dibenzothiophen-2-yl]benzene-1,3-diamine has a molecular weight of 1053.37 g/mol, XLogP of 22.98, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-dibenzothiophen-2-yl-1-N-naphthalen-1-yl-1-N-(4-naphthalen-1-ylphenyl)-3-N-[8-(9-phenylphenanthren-2-yl)dibenzothiophen-2-yl]benzene-1,3-diamine is sourced from PubChem (CID 153243030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).