N-(3-dibenzothiophen-1-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)-9,9'-spirobi[fluorene]-2-amine

C59H37NS — CID 168767028

IUPACN-(3-dibenzothiophen-1-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)-9,9'-spirobi[fluorene]-2-amine
SMILES[2H]c1c([2H])c(N(c2cccc(-c3cccc4sc5ccccc5c34)c2)c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2ccccc2-3)c([2H])c([2H])c1-c1cccc2ccccc12
InChIInChI=1S/C59H37NS/c1-2-18-44-38(14-1)15-12-23-45(44)39-30-32-41(33-31-39)60(42-17-11-16-40(36-42)46-24-13-29-57-58(46)51-22-6-10-28-56(51)61-57)43-34-35-50-49-21-5-9-27-54(49)59(55(50)37-43)52-25-7-3-19-47(52)48-20-4-8-26-53(48)59/h1-37H/i30D,31D,32D,33D
InChIKeyPGAJTLRPFNZDKF-YQIIQSNWSA-N
MW796.04 g/mol
LogP16.35
Rot. Bonds5

About N-(3-dibenzothiophen-1-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)-9,9'-spirobi[fluorene]-2-amine

N-(3-dibenzothiophen-1-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)-9,9'-spirobi[fluorene]-2-amine (PubChem CID 168767028) has the molecular formula C59H37NS and a molecular weight of 796.04 g/mol. Its IUPAC name is N-(3-dibenzothiophen-1-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)-9,9'-spirobi[fluorene]-2-amine.

Molecular Properties

Compound NameN-(3-dibenzothiophen-1-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)-9,9'-spirobi[fluorene]-2-amine
PubChem CID168767028
Molecular FormulaC59H37NS
Molecular Weight796.04 g/mol
Exact Mass795.29
IUPAC NameN-(3-dibenzothiophen-1-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)-9,9'-spirobi[fluorene]-2-amine
SMILES[2H]c1c([2H])c(N(c2cccc(-c3cccc4sc5ccccc5c34)c2)c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2ccccc2-3)c([2H])c([2H])c1-c1cccc2ccccc12
InChIInChI=1S/C59H37NS/c1-2-18-44-38(14-1)15-12-23-45(44)39-30-32-41(33-31-39)60(42-17-11-16-40(36-42)46-24-13-29-57-58(46)51-22-6-10-28-56(51)61-57)43-34-35-50-49-21-5-9-27-54(49)59(55(50)37-43)52-25-7-3-19-47(52)48-20-4-8-26-53(48)59/h1-37H/i30D,31D,32D,33D
InChIKeyPGAJTLRPFNZDKF-YQIIQSNWSA-N
XLogP16.35
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.04
LogP ≤ 516.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,3,5,6-tetradeuterio-N-(3-dibenzothiophen-1-ylphenyl)-4-(3-naphthalen-1-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)aniline
CID 168767708
N-(3-dibenzothiophen-4-ylphenyl)-N-(3-naphthalen-1-ylphenyl)-9,9'-spirobi[fluorene]-2-amine
CID 168766671
N-(3-dibenzothiophen-2-ylphenyl)-N-(3-naphthalen-1-ylphenyl)-9,9-diphenylfluoren-2-amine
CID 168767225
N-(3-naphtho[2,1-b][1]benzothiol-1-ylphenyl)-9,9-diphenyl-N-(4-phenylphenyl)fluoren-2-amine
CID 168807272
N-(4-dibenzothiophen-4-ylphenyl)-9,9-diphenyl-N-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)fluoren-2-amine
CID 171451843
N-(9,9-diphenylfluoren-2-yl)-N-(4-naphthalen-1-ylphenyl)-9-(2-phenylphenyl)dibenzothiophen-3-amine
CID 176630483
3-dibenzothiophen-1-yl-N-(3-naphthalen-1-ylphenyl)-N-(4-naphthalen-1-ylphenyl)aniline
CID 168767639
2-N'-dibenzothiophen-1-yl-2-N'-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2-N,2-N-diphenyl-9,9'-spirobi[fluorene]-2,2'-diamine
CID 168791403
N-(2-dibenzothiophen-1-ylphenyl)-N-[3-(2-phenylphenyl)phenyl]-9,9'-spirobi[fluorene]-2-amine
CID 176583138
N-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-N-(4-naphthalen-1-ylphenyl)-9,9'-spirobi[fluorene]-2-amine
CID 168767516
N-(3-dibenzothiophen-1-ylphenyl)-N-(4-naphthalen-1-ylphenyl)-9,9-diphenylfluoren-4-amine
CID 168767241
N-(3-naphthalen-1-ylphenyl)-9,9-diphenyl-N-[4-(4-phenylphenyl)phenyl]fluoren-2-amine
CID 167323845

Frequently Asked Questions

What is the IUPAC name of N-(3-dibenzothiophen-1-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)-9,9'-spirobi[fluorene]-2-amine?
The IUPAC name of N-(3-dibenzothiophen-1-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)-9,9'-spirobi[fluorene]-2-amine (CID 168767028) is N-(3-dibenzothiophen-1-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)-9,9'-spirobi[fluorene]-2-amine.
What is the SMILES notation for N-(3-dibenzothiophen-1-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)-9,9'-spirobi[fluorene]-2-amine?
The canonical SMILES for N-(3-dibenzothiophen-1-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)-9,9'-spirobi[fluorene]-2-amine is [2H]c1c([2H])c(N(c2cccc(-c3cccc4sc5ccccc5c34)c2)c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2ccccc2-3)c([2H])c([2H])c1-c1cccc2ccccc12.
What is the InChIKey of N-(3-dibenzothiophen-1-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)-9,9'-spirobi[fluorene]-2-amine?
The InChIKey is PGAJTLRPFNZDKF-YQIIQSNWSA-N. The full InChI is InChI=1S/C59H37NS/c1-2-18-44-38(14-1)15-12-23-45(44)39-30-32-41(33-31-39)60(42-17-11-16-40(36-42)46-24-13-29-57-58(46)51-22-6-10-28-56(51)61-57)43-34-35-50-49-21-5-9-27-54(49)59(55(50)37-43)52-25-7-3-19-47(52)48-20-4-8-26-53(48)59/h1-37H/i30D,31D,32D,33D.
What are the key properties of N-(3-dibenzothiophen-1-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)-9,9'-spirobi[fluorene]-2-amine?
N-(3-dibenzothiophen-1-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)-9,9'-spirobi[fluorene]-2-amine has a molecular weight of 796.04 g/mol, XLogP of 16.35, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-dibenzothiophen-1-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)-9,9'-spirobi[fluorene]-2-amine is sourced from PubChem (CID 168767028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).