N-[4-(2-dibenzothiophen-1-ylphenyl)phenyl]-10',10'-dioxo-N-(4-phenylphenyl)spiro[adamantane-2,9'-thioxanthene]-3'-amine

C58H45NO2S2 — CID 158756282

IUPACN-[4-(2-dibenzothiophen-1-ylphenyl)phenyl]-10',10'-dioxo-N-(4-phenylphenyl)spiro[adamantane-2,9'-thioxanthene]-3'-amine
SMILESO=S1(=O)c2ccccc2C2(c3ccc(N(c4ccc(-c5ccccc5)cc4)c4ccc(-c5ccccc5-c5cccc6sc7ccccc7c56)cc4)cc31)C1CC3CC(C1)CC2C3
InChIInChI=1S/C58H45NO2S2/c60-63(61)55-20-9-7-17-51(55)58(42-32-37-31-38(34-42)35-43(58)33-37)52-30-29-46(36-56(52)63)59(44-25-21-40(22-26-44)39-11-2-1-3-12-39)45-27-23-41(24-28-45)47-13-4-5-14-48(47)49-16-10-19-54-57(49)50-15-6-8-18-53(50)62-54/h1-30,36-38,42-43H,31-35H2
InChIKeyCQADJXGFGVXNHH-UHFFFAOYSA-N
MW852.14 g/mol
LogP15.41
Rot. Bonds6

About N-[4-(2-dibenzothiophen-1-ylphenyl)phenyl]-10',10'-dioxo-N-(4-phenylphenyl)spiro[adamantane-2,9'-thioxanthene]-3'-amine

N-[4-(2-dibenzothiophen-1-ylphenyl)phenyl]-10',10'-dioxo-N-(4-phenylphenyl)spiro[adamantane-2,9'-thioxanthene]-3'-amine (PubChem CID 158756282) has the molecular formula C58H45NO2S2 and a molecular weight of 852.14 g/mol. Its IUPAC name is N-[4-(2-dibenzothiophen-1-ylphenyl)phenyl]-10',10'-dioxo-N-(4-phenylphenyl)spiro[adamantane-2,9'-thioxanthene]-3'-amine.

Molecular Properties

Compound NameN-[4-(2-dibenzothiophen-1-ylphenyl)phenyl]-10',10'-dioxo-N-(4-phenylphenyl)spiro[adamantane-2,9'-thioxanthene]-3'-amine
PubChem CID158756282
Molecular FormulaC58H45NO2S2
Molecular Weight852.14 g/mol
Exact Mass851.29
IUPAC NameN-[4-(2-dibenzothiophen-1-ylphenyl)phenyl]-10',10'-dioxo-N-(4-phenylphenyl)spiro[adamantane-2,9'-thioxanthene]-3'-amine
SMILESO=S1(=O)c2ccccc2C2(c3ccc(N(c4ccc(-c5ccccc5)cc4)c4ccc(-c5ccccc5-c5cccc6sc7ccccc7c56)cc4)cc31)C1CC3CC(C1)CC2C3
InChIInChI=1S/C58H45NO2S2/c60-63(61)55-20-9-7-17-51(55)58(42-32-37-31-38(34-42)35-43(58)33-37)52-30-29-46(36-56(52)63)59(44-25-21-40(22-26-44)39-11-2-1-3-12-39)45-27-23-41(24-28-45)47-13-4-5-14-48(47)49-16-10-19-54-57(49)50-15-6-8-18-53(50)62-54/h1-30,36-38,42-43H,31-35H2
InChIKeyCQADJXGFGVXNHH-UHFFFAOYSA-N
XLogP15.41
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.14
LogP ≤ 515.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-dibenzothiophen-3-ylphenyl)-10',10'-dioxo-N-[4-(4-phenylphenyl)phenyl]spiro[adamantane-2,9'-thioxanthene]-3'-amine
CID 159080191
N-[4-(2-dibenzothiophen-1-ylphenyl)phenyl]-N-(4-phenylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine
CID 158962304
N-[4-(3-carbazol-9-ylphenyl)phenyl]-10',10'-dioxo-N-(3-phenylphenyl)spiro[adamantane-2,9'-thioxanthene]-3'-amine
CID 158173970
N-(4-dibenzothiophen-2-ylphenyl)-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]spiro[adamantane-2,9'-fluorene]-2'-amine
CID 170113387
N-(3-phenylphenyl)-N-spiro[adamantane-2,9'-fluorene]-3'-yldibenzofuran-1-amine;N-(4-phenylphenyl)-N-spiro[adamantane-2,9'-fluorene]-3'-yldibenzofuran-1-amine;N-(4-phenylphenyl)-N-spiro[adamantane-2,9'-fluorene]-3'-yldibenzothiophen-1-amine
CID 157240571
N-[2-[2-(2-phenylphenyl)phenyl]phenyl]-N-(4-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)dibenzothiophen-4-amine
CID 170118882
N-(4-phenylphenyl)-N-spiro[adamantane-2,9'-fluorene]-3'-yldibenzothiophen-4-amine
CID 156573616
N,N-di(spiro[adamantane-2,9'-fluorene]-3'-yl)dibenzothiophen-1-amine
CID 168722561
N-[4-(2-dibenzofuran-1-ylphenyl)phenyl]-9',9'-dimethyl-N-(3-phenylphenyl)spiro[adamantane-2,10'-anthracene]-2'-amine;N-(3-dibenzothiophen-4-ylphenyl)-9',9'-dimethyl-N-naphthalen-2-ylspiro[adamantane-2,10'-anthracene]-2'-amine;N-[4-(2-dibenzothiophen-1-ylphenyl)phenyl]-N-(9,9-dimethylfluoren-2-yl)-9',9'-dimethylspiro[adamantane-2,10'-anthracene]-2'-amine;N-[4-(2-dibenzothiophen-1-ylphenyl)phenyl]-9',9'-dimethyl-N-(4-phenylphenyl)spiro[adamantane-2,10'-anthracene]-2'-amine
CID 161276170
N,N-bis(4-phenylphenyl)-7-spiro[adamantane-2,9'-fluorene]-1'-yldibenzothiophen-2-amine;N,N-bis(4-phenylphenyl)-8-spiro[adamantane-2,9'-fluorene]-3'-yldibenzothiophen-2-amine
CID 159214980
N-phenyl-N-(4-phenylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine
CID 156567704
N,N-bis(4-phenylphenyl)-3-spiro[adamantane-2,9'-fluorene]-3'-ylaniline;N-(4-phenylphenyl)-N-(3-spiro[adamantane-2,9'-fluorene]-3'-ylphenyl)dibenzofuran-3-amine;N-(4-phenylphenyl)-N-(3-spiro[adamantane-2,9'-fluorene]-3'-ylphenyl)dibenzothiophen-3-amine
CID 158482387

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-dibenzothiophen-1-ylphenyl)phenyl]-10',10'-dioxo-N-(4-phenylphenyl)spiro[adamantane-2,9'-thioxanthene]-3'-amine?
The IUPAC name of N-[4-(2-dibenzothiophen-1-ylphenyl)phenyl]-10',10'-dioxo-N-(4-phenylphenyl)spiro[adamantane-2,9'-thioxanthene]-3'-amine (CID 158756282) is N-[4-(2-dibenzothiophen-1-ylphenyl)phenyl]-10',10'-dioxo-N-(4-phenylphenyl)spiro[adamantane-2,9'-thioxanthene]-3'-amine.
What is the SMILES notation for N-[4-(2-dibenzothiophen-1-ylphenyl)phenyl]-10',10'-dioxo-N-(4-phenylphenyl)spiro[adamantane-2,9'-thioxanthene]-3'-amine?
The canonical SMILES for N-[4-(2-dibenzothiophen-1-ylphenyl)phenyl]-10',10'-dioxo-N-(4-phenylphenyl)spiro[adamantane-2,9'-thioxanthene]-3'-amine is O=S1(=O)c2ccccc2C2(c3ccc(N(c4ccc(-c5ccccc5)cc4)c4ccc(-c5ccccc5-c5cccc6sc7ccccc7c56)cc4)cc31)C1CC3CC(C1)CC2C3.
What is the InChIKey of N-[4-(2-dibenzothiophen-1-ylphenyl)phenyl]-10',10'-dioxo-N-(4-phenylphenyl)spiro[adamantane-2,9'-thioxanthene]-3'-amine?
The InChIKey is CQADJXGFGVXNHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H45NO2S2/c60-63(61)55-20-9-7-17-51(55)58(42-32-37-31-38(34-42)35-43(58)33-37)52-30-29-46(36-56(52)63)59(44-25-21-40(22-26-44)39-11-2-1-3-12-39)45-27-23-41(24-28-45)47-13-4-5-14-48(47)49-16-10-19-54-57(49)50-15-6-8-18-53(50)62-54/h1-30,36-38,42-43H,31-35H2.
What are the key properties of N-[4-(2-dibenzothiophen-1-ylphenyl)phenyl]-10',10'-dioxo-N-(4-phenylphenyl)spiro[adamantane-2,9'-thioxanthene]-3'-amine?
N-[4-(2-dibenzothiophen-1-ylphenyl)phenyl]-10',10'-dioxo-N-(4-phenylphenyl)spiro[adamantane-2,9'-thioxanthene]-3'-amine has a molecular weight of 852.14 g/mol, XLogP of 15.41, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-dibenzothiophen-1-ylphenyl)phenyl]-10',10'-dioxo-N-(4-phenylphenyl)spiro[adamantane-2,9'-thioxanthene]-3'-amine is sourced from PubChem (CID 158756282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).