5-[3-(N-dibenzothiophen-4-yl-4-phenylanilino)phenyl]-2-spiro[adamantane-2,9'-fluorene]-3'-ylbenzonitrile

C59H44N2S — CID 156573613

IUPAC5-[3-(N-dibenzothiophen-4-yl-4-phenylanilino)phenyl]-2-spiro[adamantane-2,9'-fluorene]-3'-ylbenzonitrile
SMILESN#Cc1cc(-c2cccc(N(c3ccc(-c4ccccc4)cc3)c3cccc4c3sc3ccccc34)c2)ccc1-c1ccc2c(c1)-c1ccccc1C21C2CC3CC(C2)CC1C3
InChIInChI=1S/C59H44N2S/c60-36-44-33-42(22-26-49(44)43-23-27-55-53(35-43)50-14-4-6-17-54(50)59(55)45-29-37-28-38(31-45)32-46(59)30-37)41-12-8-13-48(34-41)61(47-24-20-40(21-25-47)39-10-2-1-3-11-39)56-18-9-16-52-51-15-5-7-19-57(51)62-58(52)56/h1-27,33-35,37-38,45-46H,28-32H2
InChIKeyGPMBCJAGUVNZCA-UHFFFAOYSA-N
MW813.08 g/mol
LogP16.12
Rot. Bonds6

About 5-[3-(N-dibenzothiophen-4-yl-4-phenylanilino)phenyl]-2-spiro[adamantane-2,9'-fluorene]-3'-ylbenzonitrile

5-[3-(N-dibenzothiophen-4-yl-4-phenylanilino)phenyl]-2-spiro[adamantane-2,9'-fluorene]-3'-ylbenzonitrile (PubChem CID 156573613) has the molecular formula C59H44N2S and a molecular weight of 813.08 g/mol. Its IUPAC name is 5-[3-(N-dibenzothiophen-4-yl-4-phenylanilino)phenyl]-2-spiro[adamantane-2,9'-fluorene]-3'-ylbenzonitrile.

Molecular Properties

Compound Name5-[3-(N-dibenzothiophen-4-yl-4-phenylanilino)phenyl]-2-spiro[adamantane-2,9'-fluorene]-3'-ylbenzonitrile
PubChem CID156573613
Molecular FormulaC59H44N2S
Molecular Weight813.08 g/mol
Exact Mass812.32
IUPAC Name5-[3-(N-dibenzothiophen-4-yl-4-phenylanilino)phenyl]-2-spiro[adamantane-2,9'-fluorene]-3'-ylbenzonitrile
SMILESN#Cc1cc(-c2cccc(N(c3ccc(-c4ccccc4)cc3)c3cccc4c3sc3ccccc34)c2)ccc1-c1ccc2c(c1)-c1ccccc1C21C2CC3CC(C2)CC1C3
InChIInChI=1S/C59H44N2S/c60-36-44-33-42(22-26-49(44)43-23-27-55-53(35-43)50-14-4-6-17-54(50)59(55)45-29-37-28-38(31-45)32-46(59)30-37)41-12-8-13-48(34-41)61(47-24-20-40(21-25-47)39-10-2-1-3-11-39)56-18-9-16-52-51-15-5-7-19-57(51)62-58(52)56/h1-27,33-35,37-38,45-46H,28-32H2
InChIKeyGPMBCJAGUVNZCA-UHFFFAOYSA-N
XLogP16.12
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.08
LogP ≤ 516.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-phenylphenyl)-N-spiro[adamantane-2,9'-fluorene]-3'-yldibenzothiophen-4-amine
CID 156573616
N-(3-methyl-4-spiro[adamantane-2,9'-fluorene]-3'-ylphenyl)-N-(4-phenylphenyl)dibenzothiophen-4-amine
CID 156567686
N-[2-[2-(2-phenylphenyl)phenyl]phenyl]-N-(4-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)dibenzothiophen-4-amine
CID 170118882
N-[4-(9,9-dimethylfluoren-3-yl)phenyl]-N-phenyldibenzothiophen-4-amine
CID 129085176
N-(4-dibenzothiophen-2-ylphenyl)-N-(2-phenylphenyl)spiro[adamantane-2,9'-fluorene]-2'-amine;N-(4-dibenzothiophen-3-ylphenyl)-N-(2-phenylphenyl)spiro[adamantane-2,9'-fluorene]-2'-amine;N-(4-dibenzothiophen-4-ylphenyl)-N-(2-phenylphenyl)spiro[adamantane-2,9'-fluorene]-2'-amine
CID 161287905
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
N-(3-methyl-4-spiro[adamantane-2,9'-fluorene]-3'-ylphenyl)-N-(4-phenylphenyl)dibenzothiophen-4-amine;N-(4-phenylphenyl)-N-(3-phenyl-4-spiro[adamantane-2,9'-fluorene]-3'-ylphenyl)dibenzofuran-1-amine;N-(4-phenylphenyl)-N-(3-phenyl-4-spiro[adamantane-2,9'-fluorene]-3'-ylphenyl)dibenzothiophen-1-amine
CID 163876637
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
9,9-dimethyl-N-(4-phenylphenyl)-N-(3-spiro[adamantane-2,9'-fluorene]-3'-ylphenyl)fluoren-2-amine
CID 156567598
N-(4-dibenzothiophen-2-ylphenyl)-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]spiro[adamantane-2,9'-fluorene]-2'-amine
CID 170113387
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-(9,9-dimethylfluoren-2-yl)-6'-phenyl-N-(3-phenylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine
CID 170085916

Frequently Asked Questions

What is the IUPAC name of 5-[3-(N-dibenzothiophen-4-yl-4-phenylanilino)phenyl]-2-spiro[adamantane-2,9'-fluorene]-3'-ylbenzonitrile?
The IUPAC name of 5-[3-(N-dibenzothiophen-4-yl-4-phenylanilino)phenyl]-2-spiro[adamantane-2,9'-fluorene]-3'-ylbenzonitrile (CID 156573613) is 5-[3-(N-dibenzothiophen-4-yl-4-phenylanilino)phenyl]-2-spiro[adamantane-2,9'-fluorene]-3'-ylbenzonitrile.
What is the SMILES notation for 5-[3-(N-dibenzothiophen-4-yl-4-phenylanilino)phenyl]-2-spiro[adamantane-2,9'-fluorene]-3'-ylbenzonitrile?
The canonical SMILES for 5-[3-(N-dibenzothiophen-4-yl-4-phenylanilino)phenyl]-2-spiro[adamantane-2,9'-fluorene]-3'-ylbenzonitrile is N#Cc1cc(-c2cccc(N(c3ccc(-c4ccccc4)cc3)c3cccc4c3sc3ccccc34)c2)ccc1-c1ccc2c(c1)-c1ccccc1C21C2CC3CC(C2)CC1C3.
What is the InChIKey of 5-[3-(N-dibenzothiophen-4-yl-4-phenylanilino)phenyl]-2-spiro[adamantane-2,9'-fluorene]-3'-ylbenzonitrile?
The InChIKey is GPMBCJAGUVNZCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H44N2S/c60-36-44-33-42(22-26-49(44)43-23-27-55-53(35-43)50-14-4-6-17-54(50)59(55)45-29-37-28-38(31-45)32-46(59)30-37)41-12-8-13-48(34-41)61(47-24-20-40(21-25-47)39-10-2-1-3-11-39)56-18-9-16-52-51-15-5-7-19-57(51)62-58(52)56/h1-27,33-35,37-38,45-46H,28-32H2.
What are the key properties of 5-[3-(N-dibenzothiophen-4-yl-4-phenylanilino)phenyl]-2-spiro[adamantane-2,9'-fluorene]-3'-ylbenzonitrile?
5-[3-(N-dibenzothiophen-4-yl-4-phenylanilino)phenyl]-2-spiro[adamantane-2,9'-fluorene]-3'-ylbenzonitrile has a molecular weight of 813.08 g/mol, XLogP of 16.12, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(N-dibenzothiophen-4-yl-4-phenylanilino)phenyl]-2-spiro[adamantane-2,9'-fluorene]-3'-ylbenzonitrile is sourced from PubChem (CID 156573613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).