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

C58H45NS — CID 158962304

IUPACN-[4-(2-dibenzothiophen-1-ylphenyl)phenyl]-N-(4-phenylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccccc4-c4cccc5sc6ccccc6c45)cc3)c3ccc4c(c3)-c3ccccc3C43C4CC5CC(C4)CC3C5)cc2)cc1
InChIInChI=1S/C58H45NS/c1-2-11-39(12-3-1)40-21-25-44(26-22-40)59(46-29-30-54-52(36-46)49-15-6-8-18-53(49)58(54)42-32-37-31-38(34-42)35-43(58)33-37)45-27-23-41(24-28-45)47-13-4-5-14-48(47)50-17-10-20-56-57(50)51-16-7-9-19-55(51)60-56/h1-30,36-38,42-43H,31-35H2
InChIKeySHKBQFIIAKJGIT-UHFFFAOYSA-N
MW788.07 g/mol
LogP16.25
Rot. Bonds6

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

N-[4-(2-dibenzothiophen-1-ylphenyl)phenyl]-N-(4-phenylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine (PubChem CID 158962304) has the molecular formula C58H45NS and a molecular weight of 788.07 g/mol. Its IUPAC name is N-[4-(2-dibenzothiophen-1-ylphenyl)phenyl]-N-(4-phenylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine.

Molecular Properties

Compound NameN-[4-(2-dibenzothiophen-1-ylphenyl)phenyl]-N-(4-phenylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine
PubChem CID158962304
Molecular FormulaC58H45NS
Molecular Weight788.07 g/mol
Exact Mass787.33
IUPAC NameN-[4-(2-dibenzothiophen-1-ylphenyl)phenyl]-N-(4-phenylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccccc4-c4cccc5sc6ccccc6c45)cc3)c3ccc4c(c3)-c3ccccc3C43C4CC5CC(C4)CC3C5)cc2)cc1
InChIInChI=1S/C58H45NS/c1-2-11-39(12-3-1)40-21-25-44(26-22-40)59(46-29-30-54-52(36-46)49-15-6-8-18-53(49)58(54)42-32-37-31-38(34-42)35-43(58)33-37)45-27-23-41(24-28-45)47-13-4-5-14-48(47)50-17-10-20-56-57(50)51-16-7-9-19-55(51)60-56/h1-30,36-38,42-43H,31-35H2
InChIKeySHKBQFIIAKJGIT-UHFFFAOYSA-N
XLogP16.25
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.07
LogP ≤ 516.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-[4-(2-dibenzothiophen-1-ylphenyl)phenyl]-10',10'-dioxo-N-(4-phenylphenyl)spiro[adamantane-2,9'-thioxanthene]-3'-amine
CID 158756282
N,N-di(spiro[adamantane-2,9'-fluorene]-3'-yl)dibenzothiophen-1-amine
CID 168722561
N-(4-phenylphenyl)-N-spiro[adamantane-2,9'-fluorene]-3'-yldibenzothiophen-4-amine
CID 156573616
N-phenyl-N-(4-phenylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine
CID 156567704
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-(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)-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-phenanthren-2-yl-N-[4-(4-phenylphenyl)phenyl]spiro[adamantane-2,9'-fluorene]-3'-amine
CID 156567832
N-(4-dibenzofuran-4-ylphenyl)-N-(4-phenylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine
CID 156573656
N-dibenzothiophen-3-yl-N-(4-phenylphenyl)-7-spiro[adamantane-2,9'-fluorene]-3'-yldibenzofuran-2-amine
CID 156568022
N-(4-dibenzothiophen-2-ylphenyl)-N-naphthalen-2-ylspiro[adamantane-2,9'-fluorene]-3'-amine;N-(4-dibenzothiophen-3-ylphenyl)-N-naphthalen-2-ylspiro[adamantane-2,9'-fluorene]-3'-amine;methane;N-naphthalen-2-yl-N-(3-naphthalen-2-ylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine
CID 163650615
N-[2-[2-(2-phenylphenyl)phenyl]phenyl]-N-(4-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)dibenzothiophen-4-amine
CID 170118882

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-dibenzothiophen-1-ylphenyl)phenyl]-N-(4-phenylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine?
The IUPAC name of N-[4-(2-dibenzothiophen-1-ylphenyl)phenyl]-N-(4-phenylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine (CID 158962304) is N-[4-(2-dibenzothiophen-1-ylphenyl)phenyl]-N-(4-phenylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine.
What is the SMILES notation for N-[4-(2-dibenzothiophen-1-ylphenyl)phenyl]-N-(4-phenylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine?
The canonical SMILES for N-[4-(2-dibenzothiophen-1-ylphenyl)phenyl]-N-(4-phenylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine is c1ccc(-c2ccc(N(c3ccc(-c4ccccc4-c4cccc5sc6ccccc6c45)cc3)c3ccc4c(c3)-c3ccccc3C43C4CC5CC(C4)CC3C5)cc2)cc1.
What is the InChIKey of N-[4-(2-dibenzothiophen-1-ylphenyl)phenyl]-N-(4-phenylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine?
The InChIKey is SHKBQFIIAKJGIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H45NS/c1-2-11-39(12-3-1)40-21-25-44(26-22-40)59(46-29-30-54-52(36-46)49-15-6-8-18-53(49)58(54)42-32-37-31-38(34-42)35-43(58)33-37)45-27-23-41(24-28-45)47-13-4-5-14-48(47)50-17-10-20-56-57(50)51-16-7-9-19-55(51)60-56/h1-30,36-38,42-43H,31-35H2.
What are the key properties of N-[4-(2-dibenzothiophen-1-ylphenyl)phenyl]-N-(4-phenylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine?
N-[4-(2-dibenzothiophen-1-ylphenyl)phenyl]-N-(4-phenylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine has a molecular weight of 788.07 g/mol, XLogP of 16.25, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-dibenzothiophen-1-ylphenyl)phenyl]-N-(4-phenylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine is sourced from PubChem (CID 158962304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).