N-[3-(3-phenylphenyl)phenyl]-N-(9,9'-spirobi[fluorene]-4-yl)naphtho[2,1-b][1]benzothiol-6-amine

C59H37NS — CID 171444423

IUPACN-[3-(3-phenylphenyl)phenyl]-N-(9,9'-spirobi[fluorene]-4-yl)naphtho[2,1-b][1]benzothiol-6-amine
SMILESc1ccc(-c2cccc(-c3cccc(N(c4cccc5c4-c4ccccc4C54c5ccccc5-c5ccccc54)c4cc5ccccc5c5c4sc4ccccc45)c3)c2)cc1
InChIInChI=1S/C59H37NS/c1-2-17-38(18-3-1)39-20-14-21-40(35-39)41-22-15-23-43(36-41)60(54-37-42-19-4-5-24-44(42)56-48-28-9-13-34-55(48)61-58(54)56)53-33-16-32-52-57(53)47-27-8-12-31-51(47)59(52)49-29-10-6-25-45(49)46-26-7-11-30-50(46)59/h1-37H
InChIKeyHIRSJTMRPNAXBS-UHFFFAOYSA-N
MW792.02 g/mol
LogP16.35
Rot. Bonds5

About N-[3-(3-phenylphenyl)phenyl]-N-(9,9'-spirobi[fluorene]-4-yl)naphtho[2,1-b][1]benzothiol-6-amine

N-[3-(3-phenylphenyl)phenyl]-N-(9,9'-spirobi[fluorene]-4-yl)naphtho[2,1-b][1]benzothiol-6-amine (PubChem CID 171444423) has the molecular formula C59H37NS and a molecular weight of 792.02 g/mol. Its IUPAC name is N-[3-(3-phenylphenyl)phenyl]-N-(9,9'-spirobi[fluorene]-4-yl)naphtho[2,1-b][1]benzothiol-6-amine.

Molecular Properties

Compound NameN-[3-(3-phenylphenyl)phenyl]-N-(9,9'-spirobi[fluorene]-4-yl)naphtho[2,1-b][1]benzothiol-6-amine
PubChem CID171444423
Molecular FormulaC59H37NS
Molecular Weight792.02 g/mol
Exact Mass791.26
IUPAC NameN-[3-(3-phenylphenyl)phenyl]-N-(9,9'-spirobi[fluorene]-4-yl)naphtho[2,1-b][1]benzothiol-6-amine
SMILESc1ccc(-c2cccc(-c3cccc(N(c4cccc5c4-c4ccccc4C54c5ccccc5-c5ccccc54)c4cc5ccccc5c5c4sc4ccccc45)c3)c2)cc1
InChIInChI=1S/C59H37NS/c1-2-17-38(18-3-1)39-20-14-21-40(35-39)41-22-15-23-43(36-41)60(54-37-42-19-4-5-24-44(42)56-48-28-9-13-34-55(48)61-58(54)56)53-33-16-32-52-57(53)47-27-8-12-31-51(47)59(52)49-29-10-6-25-45(49)46-26-7-11-30-50(46)59/h1-37H
InChIKeyHIRSJTMRPNAXBS-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-dibenzothiophen-4-yl-N-(9,9'-spirobi[fluorene]-4-yl)naphtho[2,1-b][1]benzothiol-6-amine
CID 171444444
2-N'-dibenzothiophen-4-yl-2-N',4-N-diphenyl-4-N-(3-phenylphenyl)-9,9'-spirobi[fluorene]-2',4-diamine
CID 140915366
N-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-N-(9,9-dimethylfluoren-2-yl)naphtho[2,1-b][1]benzothiol-6-amine
CID 171444456
N-(9,9-dimethylfluoren-2-yl)-N-(9,9-dimethylfluoren-4-yl)naphtho[2,1-b][1]benzothiol-6-amine
CID 166028578
N-(4-naphthalen-2-ylphenyl)-N-(9,9'-spirobi[fluorene]-1-yl)naphtho[2,1-b][1]benzothiol-6-amine
CID 171444487
N-(3-dibenzothiophen-4-ylphenyl)-N-[4-(9-phenylfluoren-9-yl)phenyl]-9,9'-spirobi[fluorene]-4-amine
CID 121381523
N-(3-dibenzothiophen-1-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-4-amine
CID 130308853
3-N-dibenzothiophen-3-yl-3-N-naphthalen-1-yl-6-N-phenyl-6-N-(9,9'-spirobi[fluorene]-4-yl)dibenzothiophene-3,6-diamine
CID 167230322
N-(3-dibenzothiophen-4-ylphenyl)-N-(4-dibenzothiophen-4-ylphenyl)-9,9-diphenylfluoren-4-amine
CID 121424236
N-(3-dibenzothiophen-1-ylphenyl)-N-(4-naphthalen-1-ylphenyl)-9,9-diphenylfluoren-4-amine
CID 168767241
N-(4-dibenzothiophen-1-ylphenyl)-N-phenyl-9,9'-spirobi[fluorene]-4-amine
CID 126538536
N-(3-dibenzothiophen-2-ylphenyl)-N-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]-9,9-diphenylfluoren-4-amine
CID 121424569

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-phenylphenyl)phenyl]-N-(9,9'-spirobi[fluorene]-4-yl)naphtho[2,1-b][1]benzothiol-6-amine?
The IUPAC name of N-[3-(3-phenylphenyl)phenyl]-N-(9,9'-spirobi[fluorene]-4-yl)naphtho[2,1-b][1]benzothiol-6-amine (CID 171444423) is N-[3-(3-phenylphenyl)phenyl]-N-(9,9'-spirobi[fluorene]-4-yl)naphtho[2,1-b][1]benzothiol-6-amine.
What is the SMILES notation for N-[3-(3-phenylphenyl)phenyl]-N-(9,9'-spirobi[fluorene]-4-yl)naphtho[2,1-b][1]benzothiol-6-amine?
The canonical SMILES for N-[3-(3-phenylphenyl)phenyl]-N-(9,9'-spirobi[fluorene]-4-yl)naphtho[2,1-b][1]benzothiol-6-amine is c1ccc(-c2cccc(-c3cccc(N(c4cccc5c4-c4ccccc4C54c5ccccc5-c5ccccc54)c4cc5ccccc5c5c4sc4ccccc45)c3)c2)cc1.
What is the InChIKey of N-[3-(3-phenylphenyl)phenyl]-N-(9,9'-spirobi[fluorene]-4-yl)naphtho[2,1-b][1]benzothiol-6-amine?
The InChIKey is HIRSJTMRPNAXBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H37NS/c1-2-17-38(18-3-1)39-20-14-21-40(35-39)41-22-15-23-43(36-41)60(54-37-42-19-4-5-24-44(42)56-48-28-9-13-34-55(48)61-58(54)56)53-33-16-32-52-57(53)47-27-8-12-31-51(47)59(52)49-29-10-6-25-45(49)46-26-7-11-30-50(46)59/h1-37H.
What are the key properties of N-[3-(3-phenylphenyl)phenyl]-N-(9,9'-spirobi[fluorene]-4-yl)naphtho[2,1-b][1]benzothiol-6-amine?
N-[3-(3-phenylphenyl)phenyl]-N-(9,9'-spirobi[fluorene]-4-yl)naphtho[2,1-b][1]benzothiol-6-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-[3-(3-phenylphenyl)phenyl]-N-(9,9'-spirobi[fluorene]-4-yl)naphtho[2,1-b][1]benzothiol-6-amine is sourced from PubChem (CID 171444423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).