N-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-N-(4-naphthalen-1-ylphenyl)-9,9'-spirobi[fluorene]-2-amine

C65H41NS — CID 168767516

IUPACN-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-N-(4-naphthalen-1-ylphenyl)-9,9'-spirobi[fluorene]-2-amine
SMILESc1cc(-c2cccc(N(c3ccc(-c4cccc5ccccc45)cc3)c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)c2)cc(-c2cccc3c2sc2ccccc23)c1
InChIInChI=1S/C65H41NS/c1-2-21-50-42(15-1)16-13-26-51(50)43-33-35-47(36-34-43)66(48-20-12-18-45(40-48)44-17-11-19-46(39-44)52-27-14-28-58-57-25-6-10-32-63(57)67-64(52)58)49-37-38-56-55-24-5-9-31-61(55)65(62(56)41-49)59-29-7-3-22-53(59)54-23-4-8-30-60(54)65/h1-41H
InChIKeyCOOWQNUQFMLLMC-UHFFFAOYSA-N
MW868.12 g/mol
LogP18.02
Rot. Bonds6

About N-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-N-(4-naphthalen-1-ylphenyl)-9,9'-spirobi[fluorene]-2-amine

N-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-N-(4-naphthalen-1-ylphenyl)-9,9'-spirobi[fluorene]-2-amine (PubChem CID 168767516) has the molecular formula C65H41NS and a molecular weight of 868.12 g/mol. Its IUPAC name is N-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-N-(4-naphthalen-1-ylphenyl)-9,9'-spirobi[fluorene]-2-amine.

Molecular Properties

Compound NameN-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-N-(4-naphthalen-1-ylphenyl)-9,9'-spirobi[fluorene]-2-amine
PubChem CID168767516
Molecular FormulaC65H41NS
Molecular Weight868.12 g/mol
Exact Mass867.30
IUPAC NameN-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-N-(4-naphthalen-1-ylphenyl)-9,9'-spirobi[fluorene]-2-amine
SMILESc1cc(-c2cccc(N(c3ccc(-c4cccc5ccccc45)cc3)c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)c2)cc(-c2cccc3c2sc2ccccc23)c1
InChIInChI=1S/C65H41NS/c1-2-21-50-42(15-1)16-13-26-51(50)43-33-35-47(36-34-43)66(48-20-12-18-45(40-48)44-17-11-19-46(39-44)52-27-14-28-58-57-25-6-10-32-63(57)67-64(52)58)49-37-38-56-55-24-5-9-31-61(55)65(62(56)41-49)59-29-7-3-22-53(59)54-23-4-8-30-60(54)65/h1-41H
InChIKeyCOOWQNUQFMLLMC-UHFFFAOYSA-N
XLogP18.02
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500868.12
LogP ≤ 518.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-(3-dibenzothiophen-4-ylphenyl)-N-(3-naphthalen-1-ylphenyl)-9,9'-spirobi[fluorene]-2-amine
CID 168766671
N-(3-dibenzothiophen-4-ylphenyl)-N-(9,9'-spirobi[fluorene]-2-yl)-9,9'-spirobi[fluorene]-2-amine
CID 118298525
3-dibenzothiophen-4-yl-N,N-bis(4-naphthalen-1-ylphenyl)aniline
CID 168766727
N-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-9-methyl-N-(4-naphthalen-1-ylphenyl)-9-phenylfluoren-2-amine
CID 168766674
N-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-9,9'-spirobi[fluorene]-2-amine
CID 137392661
N-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenylphenyl)spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene]-2-amine
CID 121391793
N-(4-naphthalen-1-ylphenyl)-N-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-amine
CID 147331845
N-(3-dibenzothiophen-4-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2-amine
CID 130308696
N-(4-dibenzothiophen-4-ylphenyl)-N-[2-(3-phenylphenyl)phenyl]-9,9'-spirobi[fluorene]-2-amine
CID 122675301
N-(4-dibenzothiophen-4-ylphenyl)-N-(4-naphthalen-1-ylphenyl)-9,9-diphenylfluoren-2-amine;N-(4-dibenzothiophen-4-ylphenyl)-N-(4-naphthalen-2-ylphenyl)-9,9-diphenylfluoren-2-amine
CID 165010154
N-(3-dibenzothiophen-4-ylphenyl)-N,9,9-triphenylfluoren-2-amine
CID 118298289
N-(4-naphthalen-1-ylphenyl)-N-(3-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine
CID 170421393

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-N-(4-naphthalen-1-ylphenyl)-9,9'-spirobi[fluorene]-2-amine?
The IUPAC name of N-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-N-(4-naphthalen-1-ylphenyl)-9,9'-spirobi[fluorene]-2-amine (CID 168767516) is N-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-N-(4-naphthalen-1-ylphenyl)-9,9'-spirobi[fluorene]-2-amine.
What is the SMILES notation for N-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-N-(4-naphthalen-1-ylphenyl)-9,9'-spirobi[fluorene]-2-amine?
The canonical SMILES for N-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-N-(4-naphthalen-1-ylphenyl)-9,9'-spirobi[fluorene]-2-amine is c1cc(-c2cccc(N(c3ccc(-c4cccc5ccccc45)cc3)c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)c2)cc(-c2cccc3c2sc2ccccc23)c1.
What is the InChIKey of N-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-N-(4-naphthalen-1-ylphenyl)-9,9'-spirobi[fluorene]-2-amine?
The InChIKey is COOWQNUQFMLLMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H41NS/c1-2-21-50-42(15-1)16-13-26-51(50)43-33-35-47(36-34-43)66(48-20-12-18-45(40-48)44-17-11-19-46(39-44)52-27-14-28-58-57-25-6-10-32-63(57)67-64(52)58)49-37-38-56-55-24-5-9-31-61(55)65(62(56)41-49)59-29-7-3-22-53(59)54-23-4-8-30-60(54)65/h1-41H.
What are the key properties of N-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-N-(4-naphthalen-1-ylphenyl)-9,9'-spirobi[fluorene]-2-amine?
N-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-N-(4-naphthalen-1-ylphenyl)-9,9'-spirobi[fluorene]-2-amine has a molecular weight of 868.12 g/mol, XLogP of 18.02, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-N-(4-naphthalen-1-ylphenyl)-9,9'-spirobi[fluorene]-2-amine is sourced from PubChem (CID 168767516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).