4-(9,9-dimethylthioxanthen-4-yl)-N-[4-(9,9-dimethylthioxanthen-4-yl)phenyl]-N-(4-thianthren-1-ylphenyl)aniline

C60H45NS4 — CID 118133987

IUPAC4-(9,9-dimethylthioxanthen-4-yl)-N-[4-(9,9-dimethylthioxanthen-4-yl)phenyl]-N-(4-thianthren-1-ylphenyl)aniline
SMILESCC1(C)c2ccccc2Sc2c(-c3ccc(N(c4ccc(-c5cccc6c5Sc5ccccc5S6)cc4)c4ccc(-c5cccc6c5Sc5ccccc5C6(C)C)cc4)cc3)cccc21
InChIInChI=1S/C60H45NS4/c1-59(2)47-17-5-7-21-51(47)63-56-44(14-11-19-49(56)59)38-26-32-41(33-27-38)61(43-36-30-40(31-37-43)46-16-13-25-55-58(46)65-54-24-10-9-23-53(54)62-55)42-34-28-39(29-35-42)45-15-12-20-50-57(45)64-52-22-8-6-18-48(52)60(50,3)4/h5-37H,1-4H3
InChIKeyZRUHWNQYTGARKI-UHFFFAOYSA-N
MW908.30 g/mol
LogP18.35
Rot. Bonds6

About 4-(9,9-dimethylthioxanthen-4-yl)-N-[4-(9,9-dimethylthioxanthen-4-yl)phenyl]-N-(4-thianthren-1-ylphenyl)aniline

4-(9,9-dimethylthioxanthen-4-yl)-N-[4-(9,9-dimethylthioxanthen-4-yl)phenyl]-N-(4-thianthren-1-ylphenyl)aniline (PubChem CID 118133987) has the molecular formula C60H45NS4 and a molecular weight of 908.30 g/mol. Its IUPAC name is 4-(9,9-dimethylthioxanthen-4-yl)-N-[4-(9,9-dimethylthioxanthen-4-yl)phenyl]-N-(4-thianthren-1-ylphenyl)aniline.

Molecular Properties

Compound Name4-(9,9-dimethylthioxanthen-4-yl)-N-[4-(9,9-dimethylthioxanthen-4-yl)phenyl]-N-(4-thianthren-1-ylphenyl)aniline
PubChem CID118133987
Molecular FormulaC60H45NS4
Molecular Weight908.30 g/mol
Exact Mass907.24
IUPAC Name4-(9,9-dimethylthioxanthen-4-yl)-N-[4-(9,9-dimethylthioxanthen-4-yl)phenyl]-N-(4-thianthren-1-ylphenyl)aniline
SMILESCC1(C)c2ccccc2Sc2c(-c3ccc(N(c4ccc(-c5cccc6c5Sc5ccccc5S6)cc4)c4ccc(-c5cccc6c5Sc5ccccc5C6(C)C)cc4)cc3)cccc21
InChIInChI=1S/C60H45NS4/c1-59(2)47-17-5-7-21-51(47)63-56-44(14-11-19-49(56)59)38-26-32-41(33-27-38)61(43-36-30-40(31-37-43)46-16-13-25-55-58(46)65-54-24-10-9-23-53(54)62-55)42-34-28-39(29-35-42)45-15-12-20-50-57(45)64-52-22-8-6-18-48(52)60(50,3)4/h5-37H,1-4H3
InChIKeyZRUHWNQYTGARKI-UHFFFAOYSA-N
XLogP18.35
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500908.30
LogP ≤ 518.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

9,9-dimethyl-N-(4-phenylphenyl)-N-(4-thianthren-1-ylphenyl)fluoren-2-amine
CID 118134212
4-dibenzo-p-dioxin-1-yl-N,N-bis[4-(9,9-dimethylthioxanthen-4-yl)phenyl]aniline;4-(9,9-dimethylthioxanthen-4-yl)-N-[4-(9,9-dimethylthioxanthen-4-yl)phenyl]-N-(4-thianthren-1-ylphenyl)aniline;4-(9,9-dimethylxanthen-4-yl)-N-[4-(9,9-dimethylxanthen-4-yl)phenyl]-N-(4-phenoxathiin-1-ylphenyl)aniline
CID 159730276
4-(10,10-dimethylbenzo[b][1,4]benzoxasilin-4-yl)-N-[4-(9,9-dimethylthioxanthen-4-yl)phenyl]-N-(4-phenoxathiin-1-ylphenyl)aniline
CID 123864613
10,10-dimethyl-N-(4-phenylphenyl)-N-(4-thianthren-1-ylphenyl)benzo[b][1,4]benzothiasilin-4-amine
CID 123217941
N-[4-(12,12-dimethylspiro[benzo[a]anthracene-7,9'-thioxanthene]-4'-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 158479969
9,9-dimethyl-N-naphthalen-1-yl-N-(4-phenylphenyl)thioxanthen-4-amine
CID 118134144
N-(4-dibenzo-p-dioxin-1-ylphenyl)-9,9-dimethyl-N-naphthalen-1-ylthioxanthen-4-amine
CID 118134091
N-[4-(12,12-dimethylspiro[benzo[a]anthracene-7,9'-thioxanthene]-4'-yl)phenyl]-2-phenyl-N-(4-phenylphenyl)aniline
CID 158479968
N-(8,8-dimethylindeno[1,2-a]thianthren-10-yl)-8,8-dimethyl-N-[4-(5,5,8,8-tetramethylfluoreno[4,3-b][1,4]benzoxasilin-1-yl)phenyl]indeno[1,2-a]oxanthren-10-amine
CID 123954499
N-(9,9-dimethylthioxanthen-4-yl)-10,10-dimethyl-N-thianthren-1-ylbenzo[b][1,4]benzothiasilin-4-amine
CID 123390215
N-[3-(9,9-dimethylthioxanthen-3-yl)phenyl]-N-phenyl-3-[4-(9-phenylfluoren-9-yl)phenyl]aniline
CID 166679241
N-[4-[2-[4-(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]phenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine
CID 121298487

Frequently Asked Questions

What is the IUPAC name of 4-(9,9-dimethylthioxanthen-4-yl)-N-[4-(9,9-dimethylthioxanthen-4-yl)phenyl]-N-(4-thianthren-1-ylphenyl)aniline?
The IUPAC name of 4-(9,9-dimethylthioxanthen-4-yl)-N-[4-(9,9-dimethylthioxanthen-4-yl)phenyl]-N-(4-thianthren-1-ylphenyl)aniline (CID 118133987) is 4-(9,9-dimethylthioxanthen-4-yl)-N-[4-(9,9-dimethylthioxanthen-4-yl)phenyl]-N-(4-thianthren-1-ylphenyl)aniline.
What is the SMILES notation for 4-(9,9-dimethylthioxanthen-4-yl)-N-[4-(9,9-dimethylthioxanthen-4-yl)phenyl]-N-(4-thianthren-1-ylphenyl)aniline?
The canonical SMILES for 4-(9,9-dimethylthioxanthen-4-yl)-N-[4-(9,9-dimethylthioxanthen-4-yl)phenyl]-N-(4-thianthren-1-ylphenyl)aniline is CC1(C)c2ccccc2Sc2c(-c3ccc(N(c4ccc(-c5cccc6c5Sc5ccccc5S6)cc4)c4ccc(-c5cccc6c5Sc5ccccc5C6(C)C)cc4)cc3)cccc21.
What is the InChIKey of 4-(9,9-dimethylthioxanthen-4-yl)-N-[4-(9,9-dimethylthioxanthen-4-yl)phenyl]-N-(4-thianthren-1-ylphenyl)aniline?
The InChIKey is ZRUHWNQYTGARKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H45NS4/c1-59(2)47-17-5-7-21-51(47)63-56-44(14-11-19-49(56)59)38-26-32-41(33-27-38)61(43-36-30-40(31-37-43)46-16-13-25-55-58(46)65-54-24-10-9-23-53(54)62-55)42-34-28-39(29-35-42)45-15-12-20-50-57(45)64-52-22-8-6-18-48(52)60(50,3)4/h5-37H,1-4H3.
What are the key properties of 4-(9,9-dimethylthioxanthen-4-yl)-N-[4-(9,9-dimethylthioxanthen-4-yl)phenyl]-N-(4-thianthren-1-ylphenyl)aniline?
4-(9,9-dimethylthioxanthen-4-yl)-N-[4-(9,9-dimethylthioxanthen-4-yl)phenyl]-N-(4-thianthren-1-ylphenyl)aniline has a molecular weight of 908.30 g/mol, XLogP of 18.35, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(9,9-dimethylthioxanthen-4-yl)-N-[4-(9,9-dimethylthioxanthen-4-yl)phenyl]-N-(4-thianthren-1-ylphenyl)aniline is sourced from PubChem (CID 118133987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).