N-[3-(9,9-dimethylthioxanthen-3-yl)phenyl]-N-phenyl-3-[4-(9-phenylfluoren-9-yl)phenyl]aniline

C58H43NS — CID 166679241

IUPACN-[3-(9,9-dimethylthioxanthen-3-yl)phenyl]-N-phenyl-3-[4-(9-phenylfluoren-9-yl)phenyl]aniline
SMILESCC1(C)c2ccccc2Sc2cc(-c3cccc(N(c4ccccc4)c4cccc(-c5ccc(C6(c7ccccc7)c7ccccc7-c7ccccc76)cc5)c4)c3)ccc21
InChIInChI=1S/C58H43NS/c1-57(2)53-29-13-14-30-55(53)60-56-39-43(33-36-54(56)57)42-18-16-24-48(38-42)59(46-21-7-4-8-22-46)47-23-15-17-41(37-47)40-31-34-45(35-32-40)58(44-19-5-3-6-20-44)51-27-11-9-25-49(51)50-26-10-12-28-52(50)58/h3-39H,1-2H3
InChIKeyOHCMJZNSRJRHCJ-UHFFFAOYSA-N
MW786.06 g/mol
LogP15.64
Rot. Bonds7

About N-[3-(9,9-dimethylthioxanthen-3-yl)phenyl]-N-phenyl-3-[4-(9-phenylfluoren-9-yl)phenyl]aniline

N-[3-(9,9-dimethylthioxanthen-3-yl)phenyl]-N-phenyl-3-[4-(9-phenylfluoren-9-yl)phenyl]aniline (PubChem CID 166679241) has the molecular formula C58H43NS and a molecular weight of 786.06 g/mol. Its IUPAC name is N-[3-(9,9-dimethylthioxanthen-3-yl)phenyl]-N-phenyl-3-[4-(9-phenylfluoren-9-yl)phenyl]aniline.

Molecular Properties

Compound NameN-[3-(9,9-dimethylthioxanthen-3-yl)phenyl]-N-phenyl-3-[4-(9-phenylfluoren-9-yl)phenyl]aniline
PubChem CID166679241
Molecular FormulaC58H43NS
Molecular Weight786.06 g/mol
Exact Mass785.31
IUPAC NameN-[3-(9,9-dimethylthioxanthen-3-yl)phenyl]-N-phenyl-3-[4-(9-phenylfluoren-9-yl)phenyl]aniline
SMILESCC1(C)c2ccccc2Sc2cc(-c3cccc(N(c4ccccc4)c4cccc(-c5ccc(C6(c7ccccc7)c7ccccc7-c7ccccc76)cc5)c4)c3)ccc21
InChIInChI=1S/C58H43NS/c1-57(2)53-29-13-14-30-55(53)60-56-39-43(33-36-54(56)57)42-18-16-24-48(38-42)59(46-21-7-4-8-22-46)47-23-15-17-41(37-47)40-31-34-45(35-32-40)58(44-19-5-3-6-20-44)51-27-11-9-25-49(51)50-26-10-12-28-52(50)58/h3-39H,1-2H3
InChIKeyOHCMJZNSRJRHCJ-UHFFFAOYSA-N
XLogP15.64
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.06
LogP ≤ 515.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

9,9-dimethyl-N-[4-(9-phenylfluoren-9-yl)phenyl]-N-[3-(4-phenylphenyl)phenyl]fluoren-3-amine
CID 170375601
N,7'-diphenyl-N-[4-(9-phenylfluoren-9-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2'-amine
CID 166679420
N,N-bis[3-(9,9-diphenylfluoren-3-yl)phenyl]-9,9-dimethylfluoren-3-amine
CID 154972931
1-N,3-N'-bis(9,9-dimethylfluoren-2-yl)-1-N,3-N'-diphenylspiro[fluorene-9,9'-thioxanthene]-1,3'-diamine;N,N-bis(9,9-dimethylfluoren-2-yl)-3'-phenylspiro[fluorene-9,9'-thioxanthene]-1-amine;1-N,1-N,3-N'-tris(9,9-dimethylfluoren-2-yl)-3-N'-phenylspiro[fluorene-9,9'-thioxanthene]-1,3'-diamine
CID 157143133
N,N-bis[3-(9,9-diphenylfluoren-3-yl)phenyl]-3-phenylaniline
CID 162510714
3-(9,9-diphenylfluoren-3-yl)-N-[3-(9,9-diphenylfluoren-3-yl)phenyl]-N-phenylaniline
CID 162510737
N-[3-(9,9-dimethylfluoren-2-yl)phenyl]-N-(9,9-diphenylfluoren-2-yl)-9,9-dimethylfluoren-2-amine;N-[3-(9,9-dimethylfluoren-2-yl)phenyl]-N-(9,9-diphenylfluoren-2-yl)-9,9-diphenylfluoren-2-amine;N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-N-(9,9-diphenylfluoren-2-yl)-9,9-diphenylfluoren-2-amine
CID 159624987
N-[3-(9,9-dimethylfluoren-2-yl)phenyl]-3-[3-(9-phenylfluoren-9-yl)phenyl]-N-(4-phenylphenyl)aniline
CID 175618041
N-[4-(9,9-diphenylfluoren-2-yl)phenyl]-3'-[4-[3-(9,9-diphenylfluoren-2-yl)-N-spiro[fluorene-9,9'-thioxanthene]-3-ylanilino]spiro[fluorene-9,9'-thioxanthene]-3'-yl]-N-spiro[fluorene-9,9'-thioxanthene]-4-ylspiro[fluorene-9,9'-thioxanthene]-3-amine
CID 138476640
N-(3-dibenzothiophen-4-ylphenyl)-N-[3-(9,9-dimethylthioxanthen-2-yl)phenyl]-3-[3-(9-phenylfluoren-9-yl)phenyl]aniline
CID 166678979
N-(9,9-diphenylfluoren-2-yl)-10,10-dimethyl-N-(3-phenylphenyl)spiro[anthracene-9,9'-fluorene]-2-amine
CID 167176307
N-[4-(9-phenylfluoren-9-yl)phenyl]-N,3-bis(4-phenylphenyl)aniline;2-phenyl-N-[4-(9-phenylfluoren-9-yl)phenyl]-N-[3-(4-phenylphenyl)phenyl]aniline;3-phenyl-N-[4-(9-phenylfluoren-9-yl)phenyl]-N-[3-(4-phenylphenyl)phenyl]aniline
CID 158825710

Frequently Asked Questions

What is the IUPAC name of N-[3-(9,9-dimethylthioxanthen-3-yl)phenyl]-N-phenyl-3-[4-(9-phenylfluoren-9-yl)phenyl]aniline?
The IUPAC name of N-[3-(9,9-dimethylthioxanthen-3-yl)phenyl]-N-phenyl-3-[4-(9-phenylfluoren-9-yl)phenyl]aniline (CID 166679241) is N-[3-(9,9-dimethylthioxanthen-3-yl)phenyl]-N-phenyl-3-[4-(9-phenylfluoren-9-yl)phenyl]aniline.
What is the SMILES notation for N-[3-(9,9-dimethylthioxanthen-3-yl)phenyl]-N-phenyl-3-[4-(9-phenylfluoren-9-yl)phenyl]aniline?
The canonical SMILES for N-[3-(9,9-dimethylthioxanthen-3-yl)phenyl]-N-phenyl-3-[4-(9-phenylfluoren-9-yl)phenyl]aniline is CC1(C)c2ccccc2Sc2cc(-c3cccc(N(c4ccccc4)c4cccc(-c5ccc(C6(c7ccccc7)c7ccccc7-c7ccccc76)cc5)c4)c3)ccc21.
What is the InChIKey of N-[3-(9,9-dimethylthioxanthen-3-yl)phenyl]-N-phenyl-3-[4-(9-phenylfluoren-9-yl)phenyl]aniline?
The InChIKey is OHCMJZNSRJRHCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H43NS/c1-57(2)53-29-13-14-30-55(53)60-56-39-43(33-36-54(56)57)42-18-16-24-48(38-42)59(46-21-7-4-8-22-46)47-23-15-17-41(37-47)40-31-34-45(35-32-40)58(44-19-5-3-6-20-44)51-27-11-9-25-49(51)50-26-10-12-28-52(50)58/h3-39H,1-2H3.
What are the key properties of N-[3-(9,9-dimethylthioxanthen-3-yl)phenyl]-N-phenyl-3-[4-(9-phenylfluoren-9-yl)phenyl]aniline?
N-[3-(9,9-dimethylthioxanthen-3-yl)phenyl]-N-phenyl-3-[4-(9-phenylfluoren-9-yl)phenyl]aniline has a molecular weight of 786.06 g/mol, XLogP of 15.64, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(9,9-dimethylthioxanthen-3-yl)phenyl]-N-phenyl-3-[4-(9-phenylfluoren-9-yl)phenyl]aniline is sourced from PubChem (CID 166679241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).