N-[4-(12,12-dimethylspiro[benzo[a]anthracene-7,9'-thioxanthene]-4'-yl)phenyl]-2-phenyl-N-(4-phenylphenyl)aniline

C62H45NS — CID 158479968

IUPACN-[4-(12,12-dimethylspiro[benzo[a]anthracene-7,9'-thioxanthene]-4'-yl)phenyl]-2-phenyl-N-(4-phenylphenyl)aniline
SMILESCC1(C)c2ccccc2C2(c3ccccc3Sc3c(-c4ccc(N(c5ccc(-c6ccccc6)cc5)c5ccccc5-c5ccccc5)cc4)cccc32)c2ccc3ccccc3c21
InChIInChI=1S/C62H45NS/c1-61(2)52-26-12-13-27-53(52)62(55-41-36-45-22-9-10-24-50(45)59(55)61)54-28-14-16-31-58(54)64-60-51(25-17-29-56(60)62)46-34-39-48(40-35-46)63(47-37-32-43(33-38-47)42-18-5-3-6-19-42)57-30-15-11-23-49(57)44-20-7-4-8-21-44/h3-41H,1-2H3
InChIKeyUJJSTLJFJZZXBI-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]-2-phenyl-N-(4-phenylphenyl)aniline

N-[4-(12,12-dimethylspiro[benzo[a]anthracene-7,9'-thioxanthene]-4'-yl)phenyl]-2-phenyl-N-(4-phenylphenyl)aniline (PubChem CID 158479968) 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]-2-phenyl-N-(4-phenylphenyl)aniline.

Molecular Properties

Compound NameN-[4-(12,12-dimethylspiro[benzo[a]anthracene-7,9'-thioxanthene]-4'-yl)phenyl]-2-phenyl-N-(4-phenylphenyl)aniline
PubChem CID158479968
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]-2-phenyl-N-(4-phenylphenyl)aniline
SMILESCC1(C)c2ccccc2C2(c3ccccc3Sc3c(-c4ccc(N(c5ccc(-c6ccccc6)cc5)c5ccccc5-c5ccccc5)cc4)cccc32)c2ccc3ccccc3c21
InChIInChI=1S/C62H45NS/c1-61(2)52-26-12-13-27-53(52)62(55-41-36-45-22-9-10-24-50(45)59(55)61)54-28-14-16-31-58(54)64-60-51(25-17-29-56(60)62)46-34-39-48(40-35-46)63(47-37-32-43(33-38-47)42-18-5-3-6-19-42)57-30-15-11-23-49(57)44-20-7-4-8-21-44/h3-41H,1-2H3
InChIKeyUJJSTLJFJZZXBI-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]-4-phenyl-N-(4-phenylphenyl)aniline
CID 158479969
10,10-dimethyl-N,N-bis(4-phenylphenyl)spiro[anthracene-9,7'-benzo[c]thioxanthene]-2-amine
CID 159614176
9,9-dimethyl-N-naphthalen-1-yl-N-(4-phenylphenyl)thioxanthen-4-amine
CID 118134144
N-(9,9-dimethylfluoren-2-yl)-N-(2-phenylphenyl)spiro[benzo[a]fluorene-11,9'-thioxanthene]-9-amine
CID 164730805
12,12-dimethyl-N,N-bis(4-phenylphenyl)spiro[benzo[a]anthracene-7,9'-xanthene]-4'-amine
CID 161304661
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
2-[3-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-4'-yl)phenyl]-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine
CID 146494903
N-(4-phenylphenyl)-N-[4-(5,8,8-trimethyl-5-phenylindeno[2,1-c]thioxanthen-1-yl)phenyl]naphthalen-1-amine
CID 118081266
N-(4-chrysen-3-ylphenyl)-9,9-dimethyl-N-(2-phenylphenyl)fluoren-3-amine
CID 170675902
9,9-dimethyl-N-[4-(4-naphthalen-1-ylphenyl)phenyl]-N-[2-(4-phenylphenyl)phenyl]fluoren-4-amine
CID 169020491
N-(2-phenylphenyl)-N-(4-phenylphenyl)spiro[benzo[b]thioxanthene-12,9'-fluorene]-4-amine
CID 160623391
9,9-dimethyl-N-(4-naphthalen-1-ylphenyl)-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]spiro[anthracene-10,9'-fluorene]-4'-amine
CID 170117389

Frequently Asked Questions

What is the IUPAC name of N-[4-(12,12-dimethylspiro[benzo[a]anthracene-7,9'-thioxanthene]-4'-yl)phenyl]-2-phenyl-N-(4-phenylphenyl)aniline?
The IUPAC name of N-[4-(12,12-dimethylspiro[benzo[a]anthracene-7,9'-thioxanthene]-4'-yl)phenyl]-2-phenyl-N-(4-phenylphenyl)aniline (CID 158479968) is N-[4-(12,12-dimethylspiro[benzo[a]anthracene-7,9'-thioxanthene]-4'-yl)phenyl]-2-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]-2-phenyl-N-(4-phenylphenyl)aniline?
The canonical SMILES for N-[4-(12,12-dimethylspiro[benzo[a]anthracene-7,9'-thioxanthene]-4'-yl)phenyl]-2-phenyl-N-(4-phenylphenyl)aniline is CC1(C)c2ccccc2C2(c3ccccc3Sc3c(-c4ccc(N(c5ccc(-c6ccccc6)cc5)c5ccccc5-c5ccccc5)cc4)cccc32)c2ccc3ccccc3c21.
What is the InChIKey of N-[4-(12,12-dimethylspiro[benzo[a]anthracene-7,9'-thioxanthene]-4'-yl)phenyl]-2-phenyl-N-(4-phenylphenyl)aniline?
The InChIKey is UJJSTLJFJZZXBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H45NS/c1-61(2)52-26-12-13-27-53(52)62(55-41-36-45-22-9-10-24-50(45)59(55)61)54-28-14-16-31-58(54)64-60-51(25-17-29-56(60)62)46-34-39-48(40-35-46)63(47-37-32-43(33-38-47)42-18-5-3-6-19-42)57-30-15-11-23-49(57)44-20-7-4-8-21-44/h3-41H,1-2H3.
What are the key properties of N-[4-(12,12-dimethylspiro[benzo[a]anthracene-7,9'-thioxanthene]-4'-yl)phenyl]-2-phenyl-N-(4-phenylphenyl)aniline?
N-[4-(12,12-dimethylspiro[benzo[a]anthracene-7,9'-thioxanthene]-4'-yl)phenyl]-2-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]-2-phenyl-N-(4-phenylphenyl)aniline is sourced from PubChem (CID 158479968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).