N-(4-naphtho[1,2-b][1]benzothiol-5-ylphenyl)-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine

C59H37NS — CID 118910861

IUPACN-(4-naphtho[1,2-b][1]benzothiol-5-ylphenyl)-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4cc5c6ccccc6sc5c5ccccc45)cc3)c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)cc2)cc1
InChIInChI=1S/C59H37NS/c1-2-14-38(15-3-1)39-26-30-41(31-27-39)60(42-32-28-40(29-33-42)51-37-52-49-20-9-13-25-57(49)61-58(52)50-21-5-4-16-44(50)51)43-34-35-48-47-19-8-12-24-55(47)59(56(48)36-43)53-22-10-6-17-45(53)46-18-7-11-23-54(46)59/h1-37H
InChIKeyCPSIKHYICHXNIM-UHFFFAOYSA-N
MW792.02 g/mol
LogP16.35
Rot. Bonds5

About N-(4-naphtho[1,2-b][1]benzothiol-5-ylphenyl)-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine

N-(4-naphtho[1,2-b][1]benzothiol-5-ylphenyl)-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine (PubChem CID 118910861) has the molecular formula C59H37NS and a molecular weight of 792.02 g/mol. Its IUPAC name is N-(4-naphtho[1,2-b][1]benzothiol-5-ylphenyl)-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine.

Molecular Properties

Compound NameN-(4-naphtho[1,2-b][1]benzothiol-5-ylphenyl)-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine
PubChem CID118910861
Molecular FormulaC59H37NS
Molecular Weight792.02 g/mol
Exact Mass791.26
IUPAC NameN-(4-naphtho[1,2-b][1]benzothiol-5-ylphenyl)-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4cc5c6ccccc6sc5c5ccccc45)cc3)c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)cc2)cc1
InChIInChI=1S/C59H37NS/c1-2-14-38(15-3-1)39-26-30-41(31-27-39)60(42-32-28-40(29-33-42)51-37-52-49-20-9-13-25-57(49)61-58(52)50-21-5-4-16-44(50)51)43-34-35-48-47-19-8-12-24-55(47)59(56(48)36-43)53-22-10-6-17-45(53)46-18-7-11-23-54(46)59/h1-37H
InChIKeyCPSIKHYICHXNIM-UHFFFAOYSA-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 ≤ 500792.02
LogP ≤ 516.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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,N-bis(4-phenylphenyl)spiro[fluoreno[4,3-b][1]benzothiole-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-amine
CID 130462449
N,4-diphenyl-N-[4-[2-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-yl]phenyl]aniline;4-phenyl-N-(4-phenylphenyl)-N-[4-[2-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-yl]phenyl]aniline
CID 159227024
N-(4-dibenzofuran-2-ylphenyl)-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine;N-(4-dibenzothiophen-2-ylphenyl)-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine;N-(4-naphtho[1,2-b][1]benzothiol-5-ylphenyl)-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine;N-(4-naphtho[2,1-b][1]benzothiol-5-ylphenyl)-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine
CID 157223222
N-(4-dibenzothiophen-4-ylphenyl)-N-[2-(3-phenylphenyl)phenyl]-9,9'-spirobi[fluorene]-2-amine
CID 122675301
5-phenyl-N,N-bis(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-3-amine
CID 169280531
N-(3-dibenzothiophen-4-ylphenyl)-N-(9,9'-spirobi[fluorene]-2-yl)-9,9'-spirobi[fluorene]-2-amine
CID 118298525
N-(4-dibenzothiophen-2-ylphenyl)-N-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-9,9'-spirobi[fluorene]-2-amine
CID 139404238
N-(4-dibenzothiophen-4-ylphenyl)-N-[3-phenyl-2-(2-phenylphenyl)phenyl]-9,9'-spirobi[fluorene]-2-amine
CID 168789441
N-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-9,9'-spirobi[fluorene]-2-amine
CID 137392661
N-(2-phenylphenyl)-N-(4-phenylphenyl)spiro[fluoreno[2,3-b][1]benzothiole-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-amine
CID 130463372
N-(4-dibenzothiophen-4-ylphenyl)-N-(2,5-diphenylphenyl)-9,9-diphenylfluoren-2-amine
CID 122675334

Frequently Asked Questions

What is the IUPAC name of N-(4-naphtho[1,2-b][1]benzothiol-5-ylphenyl)-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine?
The IUPAC name of N-(4-naphtho[1,2-b][1]benzothiol-5-ylphenyl)-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine (CID 118910861) is N-(4-naphtho[1,2-b][1]benzothiol-5-ylphenyl)-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine.
What is the SMILES notation for N-(4-naphtho[1,2-b][1]benzothiol-5-ylphenyl)-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine?
The canonical SMILES for N-(4-naphtho[1,2-b][1]benzothiol-5-ylphenyl)-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine is c1ccc(-c2ccc(N(c3ccc(-c4cc5c6ccccc6sc5c5ccccc45)cc3)c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)cc2)cc1.
What is the InChIKey of N-(4-naphtho[1,2-b][1]benzothiol-5-ylphenyl)-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine?
The InChIKey is CPSIKHYICHXNIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H37NS/c1-2-14-38(15-3-1)39-26-30-41(31-27-39)60(42-32-28-40(29-33-42)51-37-52-49-20-9-13-25-57(49)61-58(52)50-21-5-4-16-44(50)51)43-34-35-48-47-19-8-12-24-55(47)59(56(48)36-43)53-22-10-6-17-45(53)46-18-7-11-23-54(46)59/h1-37H.
What are the key properties of N-(4-naphtho[1,2-b][1]benzothiol-5-ylphenyl)-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine?
N-(4-naphtho[1,2-b][1]benzothiol-5-ylphenyl)-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine has a molecular weight of 792.02 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-(4-naphtho[1,2-b][1]benzothiol-5-ylphenyl)-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine is sourced from PubChem (CID 118910861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).