N-[4-(1,1-dioxo-5-phenylthiophen-2-yl)phenyl]-N-(4-naphthalen-2-ylphenyl)-9,9'-spirobi[fluorene]-2-amine

C57H37NO2S — CID 163922498

IUPACN-[4-(1,1-dioxo-5-phenylthiophen-2-yl)phenyl]-N-(4-naphthalen-2-ylphenyl)-9,9'-spirobi[fluorene]-2-amine
SMILESO=S1(=O)C(c2ccccc2)=CC=C1c1ccc(N(c2ccc(-c3ccc4ccccc4c3)cc2)c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2ccccc2-3)cc1
InChIInChI=1S/C57H37NO2S/c59-61(60)55(40-13-2-1-3-14-40)34-35-56(61)41-26-30-45(31-27-41)58(44-28-24-39(25-29-44)43-23-22-38-12-4-5-15-42(38)36-43)46-32-33-50-49-18-8-11-21-53(49)57(54(50)37-46)51-19-9-6-16-47(51)48-17-7-10-20-52(48)57/h1-37H
InChIKeyRBPUIACOABHBBD-UHFFFAOYSA-N
MW800.00 g/mol
LogP14.13
Rot. Bonds6

About N-[4-(1,1-dioxo-5-phenylthiophen-2-yl)phenyl]-N-(4-naphthalen-2-ylphenyl)-9,9'-spirobi[fluorene]-2-amine

N-[4-(1,1-dioxo-5-phenylthiophen-2-yl)phenyl]-N-(4-naphthalen-2-ylphenyl)-9,9'-spirobi[fluorene]-2-amine (PubChem CID 163922498) has the molecular formula C57H37NO2S and a molecular weight of 800.00 g/mol. Its IUPAC name is N-[4-(1,1-dioxo-5-phenylthiophen-2-yl)phenyl]-N-(4-naphthalen-2-ylphenyl)-9,9'-spirobi[fluorene]-2-amine.

Molecular Properties

Compound NameN-[4-(1,1-dioxo-5-phenylthiophen-2-yl)phenyl]-N-(4-naphthalen-2-ylphenyl)-9,9'-spirobi[fluorene]-2-amine
PubChem CID163922498
Molecular FormulaC57H37NO2S
Molecular Weight800.00 g/mol
Exact Mass799.25
IUPAC NameN-[4-(1,1-dioxo-5-phenylthiophen-2-yl)phenyl]-N-(4-naphthalen-2-ylphenyl)-9,9'-spirobi[fluorene]-2-amine
SMILESO=S1(=O)C(c2ccccc2)=CC=C1c1ccc(N(c2ccc(-c3ccc4ccccc4c3)cc2)c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2ccccc2-3)cc1
InChIInChI=1S/C57H37NO2S/c59-61(60)55(40-13-2-1-3-14-40)34-35-56(61)41-26-30-45(31-27-41)58(44-28-24-39(25-29-44)43-23-22-38-12-4-5-15-42(38)36-43)46-32-33-50-49-18-8-11-21-53(49)57(54(50)37-46)51-19-9-6-16-47(51)48-17-7-10-20-52(48)57/h1-37H
InChIKeyRBPUIACOABHBBD-UHFFFAOYSA-N
XLogP14.13
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.00
LogP ≤ 514.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-(1,1-dioxo-5-phenylthiophen-2-yl)phenyl]-N,9,9-triphenylfluoren-2-amine
CID 163920472
N-(4-naphthalen-2-ylphenyl)-9,9-diphenyl-N-(4-phenylphenyl)spiro[anthracene-10,9'-fluorene]-2'-amine
CID 146540100
N-(4-naphthalen-2-ylphenyl)-N-[3-phenyl-4-(3-phenylphenyl)phenyl]-9,9'-spirobi[fluorene]-2-amine
CID 122470393
N-[4-[3-(3-naphthalen-2-ylphenyl)phenyl]phenyl]-9,9-diphenyl-N-(4-phenylphenyl)fluoren-2-amine
CID 166566308
N-(4-phenylphenyl)-N-(9,9'-spirobi[fluorene]-2-yl)-9,9'-spirobi[fluorene]-2-amine
CID 118641092
N-[4-[4-(3-naphthalen-2-ylphenyl)phenyl]phenyl]-9,9-diphenyl-N-(3-phenylphenyl)fluoren-2-amine
CID 166565630
N-[4-(1,1-dioxo-5-phenylthiophen-2-yl)phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine
CID 163638104
2-N,2-N,2-N'-tris(4-phenylphenyl)-2-N'-[4-[3-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]phenyl]phenyl]-9,9'-spirobi[fluorene]-2,2'-diamine
CID 138662093
N-(4-phenylphenyl)-N-(9,9'-spirobi[fluorene]-2-yl)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 121391582
N-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)-N-(3-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine
CID 118298615
N-[4-[4-[(9,9-diphenylfluoren-2-yl)-naphthalen-2-ylamino]phenyl]phenyl]-N-naphthalen-2-yl-9,9-diphenylfluoren-2-amine
CID 122448831
N-[4-[4-[4-(dinaphthalen-2-ylamino)phenyl]phenyl]phenyl]-N-phenyl-9,9'-spirobi[fluorene]-2-amine;N-[4-[4-[4-(N-naphthalen-2-yl-2-phenylanilino)phenyl]phenyl]phenyl]-N-phenyl-9,9'-spirobi[fluorene]-2-amine;N-[4-[4-[4-(N-naphthalen-2-yl-4-phenylanilino)phenyl]phenyl]phenyl]-N-phenyl-9,9'-spirobi[fluorene]-2-amine
CID 158116026

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,1-dioxo-5-phenylthiophen-2-yl)phenyl]-N-(4-naphthalen-2-ylphenyl)-9,9'-spirobi[fluorene]-2-amine?
The IUPAC name of N-[4-(1,1-dioxo-5-phenylthiophen-2-yl)phenyl]-N-(4-naphthalen-2-ylphenyl)-9,9'-spirobi[fluorene]-2-amine (CID 163922498) is N-[4-(1,1-dioxo-5-phenylthiophen-2-yl)phenyl]-N-(4-naphthalen-2-ylphenyl)-9,9'-spirobi[fluorene]-2-amine.
What is the SMILES notation for N-[4-(1,1-dioxo-5-phenylthiophen-2-yl)phenyl]-N-(4-naphthalen-2-ylphenyl)-9,9'-spirobi[fluorene]-2-amine?
The canonical SMILES for N-[4-(1,1-dioxo-5-phenylthiophen-2-yl)phenyl]-N-(4-naphthalen-2-ylphenyl)-9,9'-spirobi[fluorene]-2-amine is O=S1(=O)C(c2ccccc2)=CC=C1c1ccc(N(c2ccc(-c3ccc4ccccc4c3)cc2)c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2ccccc2-3)cc1.
What is the InChIKey of N-[4-(1,1-dioxo-5-phenylthiophen-2-yl)phenyl]-N-(4-naphthalen-2-ylphenyl)-9,9'-spirobi[fluorene]-2-amine?
The InChIKey is RBPUIACOABHBBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H37NO2S/c59-61(60)55(40-13-2-1-3-14-40)34-35-56(61)41-26-30-45(31-27-41)58(44-28-24-39(25-29-44)43-23-22-38-12-4-5-15-42(38)36-43)46-32-33-50-49-18-8-11-21-53(49)57(54(50)37-46)51-19-9-6-16-47(51)48-17-7-10-20-52(48)57/h1-37H.
What are the key properties of N-[4-(1,1-dioxo-5-phenylthiophen-2-yl)phenyl]-N-(4-naphthalen-2-ylphenyl)-9,9'-spirobi[fluorene]-2-amine?
N-[4-(1,1-dioxo-5-phenylthiophen-2-yl)phenyl]-N-(4-naphthalen-2-ylphenyl)-9,9'-spirobi[fluorene]-2-amine has a molecular weight of 800.00 g/mol, XLogP of 14.13, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,1-dioxo-5-phenylthiophen-2-yl)phenyl]-N-(4-naphthalen-2-ylphenyl)-9,9'-spirobi[fluorene]-2-amine is sourced from PubChem (CID 163922498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).