N-[4-(12,12-dimethylspiro[benzo[a]anthracene-7,9'-thioxanthene]-4'-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline

C62H45NS — CID 158479969

IUPACN-[4-(12,12-dimethylspiro[benzo[a]anthracene-7,9'-thioxanthene]-4'-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
SMILESCC1(C)c2ccccc2C2(c3ccccc3Sc3c(-c4ccc(N(c5ccc(-c6ccccc6)cc5)c5ccc(-c6ccccc6)cc5)cc4)cccc32)c2ccc3ccccc3c21
InChIInChI=1S/C62H45NS/c1-61(2)53-23-11-12-24-54(53)62(56-41-34-46-20-9-10-21-51(46)59(56)61)55-25-13-14-27-58(55)64-60-52(22-15-26-57(60)62)47-32-39-50(40-33-47)63(48-35-28-44(29-36-48)42-16-5-3-6-17-42)49-37-30-45(31-38-49)43-18-7-4-8-19-43/h3-41H,1-2H3
InChIKeyZBPZVFBYXMFXGU-UHFFFAOYSA-N
MW836.12 g/mol
LogP16.80
Rot. Bonds6

About N-[4-(12,12-dimethylspiro[benzo[a]anthracene-7,9'-thioxanthene]-4'-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline

N-[4-(12,12-dimethylspiro[benzo[a]anthracene-7,9'-thioxanthene]-4'-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline (PubChem CID 158479969) has the molecular formula C62H45NS and a molecular weight of 836.12 g/mol. Its IUPAC name is N-[4-(12,12-dimethylspiro[benzo[a]anthracene-7,9'-thioxanthene]-4'-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline.

Molecular Properties

Compound NameN-[4-(12,12-dimethylspiro[benzo[a]anthracene-7,9'-thioxanthene]-4'-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
PubChem CID158479969
Molecular FormulaC62H45NS
Molecular Weight836.12 g/mol
Exact Mass835.33
IUPAC NameN-[4-(12,12-dimethylspiro[benzo[a]anthracene-7,9'-thioxanthene]-4'-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
SMILESCC1(C)c2ccccc2C2(c3ccccc3Sc3c(-c4ccc(N(c5ccc(-c6ccccc6)cc5)c5ccc(-c6ccccc6)cc5)cc4)cccc32)c2ccc3ccccc3c21
InChIInChI=1S/C62H45NS/c1-61(2)53-23-11-12-24-54(53)62(56-41-34-46-20-9-10-21-51(46)59(56)61)55-25-13-14-27-58(55)64-60-52(22-15-26-57(60)62)47-32-39-50(40-33-47)63(48-35-28-44(29-36-48)42-16-5-3-6-17-42)49-37-30-45(31-38-49)43-18-7-4-8-19-43/h3-41H,1-2H3
InChIKeyZBPZVFBYXMFXGU-UHFFFAOYSA-N
XLogP16.80
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.12
LogP ≤ 516.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-[4-(12,12-dimethylspiro[benzo[a]anthracene-7,9'-thioxanthene]-4'-yl)phenyl]-2-phenyl-N-(4-phenylphenyl)aniline
CID 158479968
10,10-dimethyl-N,N-bis(4-phenylphenyl)spiro[anthracene-9,7'-benzo[c]thioxanthene]-2-amine
CID 159614176
2-[3-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-4'-yl)phenyl]-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine
CID 146494903
9,9-dimethyl-N-naphthalen-1-yl-N-(4-phenylphenyl)thioxanthen-4-amine
CID 118134144
12,12-dimethyl-N,N-bis(4-phenylphenyl)spiro[benzo[a]anthracene-7,9'-xanthene]-4'-amine
CID 161304661
4-(9,9-dimethylthioxanthen-4-yl)-N-[4-(9,9-dimethylthioxanthen-4-yl)phenyl]-N-(4-thianthren-1-ylphenyl)aniline
CID 118133987
N-phenyl-N-(4-phenylphenyl)spiro[benzo[g]fluorene-7,9'-thioxanthene]-9-amine
CID 164730880
N-[4-[4-(11,11-dimethylbenzo[a]fluoren-6-yl)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 164929419
2-phenyl-4-(4-phenylphenyl)-6-(4-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)-1,3,5-triazine
CID 142469864
4',5'-diphenyl-9,9'-spirobi[thioxanthene]
CID 118698141
11,11,12,12-tetramethyl-N-phenanthren-3-yl-N-(4-phenylphenyl)indeno[2,1-a]fluoren-2-amine
CID 118122816
N,N-bis(9,9-dimethylfluoren-2-yl)spiro[benzo[a]thioxanthene-12,9'-fluorene]-9-amine;N-(9,9-dimethylfluoren-2-yl)-N-(2-phenylphenyl)spiro[benzo[a]thioxanthene-12,9'-fluorene]-9-amine;N,N-diphenyl-4-spiro[benzo[a]thioxanthene-12,9'-fluorene]-9-ylaniline;N,4-diphenyl-N-(4-spiro[benzo[a]thioxanthene-12,9'-fluorene]-9-ylphenyl)aniline
CID 158976914

Frequently Asked Questions

What is the IUPAC name of N-[4-(12,12-dimethylspiro[benzo[a]anthracene-7,9'-thioxanthene]-4'-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline?
The IUPAC name of N-[4-(12,12-dimethylspiro[benzo[a]anthracene-7,9'-thioxanthene]-4'-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline (CID 158479969) is N-[4-(12,12-dimethylspiro[benzo[a]anthracene-7,9'-thioxanthene]-4'-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline.
What is the SMILES notation for N-[4-(12,12-dimethylspiro[benzo[a]anthracene-7,9'-thioxanthene]-4'-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline?
The canonical SMILES for N-[4-(12,12-dimethylspiro[benzo[a]anthracene-7,9'-thioxanthene]-4'-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline is CC1(C)c2ccccc2C2(c3ccccc3Sc3c(-c4ccc(N(c5ccc(-c6ccccc6)cc5)c5ccc(-c6ccccc6)cc5)cc4)cccc32)c2ccc3ccccc3c21.
What is the InChIKey of N-[4-(12,12-dimethylspiro[benzo[a]anthracene-7,9'-thioxanthene]-4'-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline?
The InChIKey is ZBPZVFBYXMFXGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H45NS/c1-61(2)53-23-11-12-24-54(53)62(56-41-34-46-20-9-10-21-51(46)59(56)61)55-25-13-14-27-58(55)64-60-52(22-15-26-57(60)62)47-32-39-50(40-33-47)63(48-35-28-44(29-36-48)42-16-5-3-6-17-42)49-37-30-45(31-38-49)43-18-7-4-8-19-43/h3-41H,1-2H3.
What are the key properties of N-[4-(12,12-dimethylspiro[benzo[a]anthracene-7,9'-thioxanthene]-4'-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline?
N-[4-(12,12-dimethylspiro[benzo[a]anthracene-7,9'-thioxanthene]-4'-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline has a molecular weight of 836.12 g/mol, XLogP of 16.80, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(12,12-dimethylspiro[benzo[a]anthracene-7,9'-thioxanthene]-4'-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline is sourced from PubChem (CID 158479969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).