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

C68H41NS — CID 118298525

IUPACN-(3-dibenzothiophen-4-ylphenyl)-N-(9,9'-spirobi[fluorene]-2-yl)-9,9'-spirobi[fluorene]-2-amine
SMILESc1cc(-c2cccc3c2sc2ccccc23)cc(N(c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2ccccc2-3)c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2ccccc2-3)c1
InChIInChI=1S/C68H41NS/c1-8-28-57-47(19-1)48-20-2-9-29-58(48)67(57)61-32-12-5-23-51(61)53-37-35-44(40-63(53)67)69(43-18-15-17-42(39-43)46-26-16-27-56-55-25-7-14-34-65(55)70-66(46)56)45-36-38-54-52-24-6-13-33-62(52)68(64(54)41-45)59-30-10-3-21-49(59)50-22-4-11-31-60(50)68/h1-41H
InChIKeyZFTFXMMOVFALTD-UHFFFAOYSA-N
MW904.15 g/mol
LogP17.88
Rot. Bonds4

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

N-(3-dibenzothiophen-4-ylphenyl)-N-(9,9'-spirobi[fluorene]-2-yl)-9,9'-spirobi[fluorene]-2-amine (PubChem CID 118298525) has the molecular formula C68H41NS and a molecular weight of 904.15 g/mol. Its IUPAC name is N-(3-dibenzothiophen-4-ylphenyl)-N-(9,9'-spirobi[fluorene]-2-yl)-9,9'-spirobi[fluorene]-2-amine.

Molecular Properties

Compound NameN-(3-dibenzothiophen-4-ylphenyl)-N-(9,9'-spirobi[fluorene]-2-yl)-9,9'-spirobi[fluorene]-2-amine
PubChem CID118298525
Molecular FormulaC68H41NS
Molecular Weight904.15 g/mol
Exact Mass903.30
IUPAC NameN-(3-dibenzothiophen-4-ylphenyl)-N-(9,9'-spirobi[fluorene]-2-yl)-9,9'-spirobi[fluorene]-2-amine
SMILESc1cc(-c2cccc3c2sc2ccccc23)cc(N(c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2ccccc2-3)c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2ccccc2-3)c1
InChIInChI=1S/C68H41NS/c1-8-28-57-47(19-1)48-20-2-9-29-58(48)67(57)61-32-12-5-23-51(61)53-37-35-44(40-63(53)67)69(43-18-15-17-42(39-43)46-26-16-27-56-55-25-7-14-34-65(55)70-66(46)56)45-36-38-54-52-24-6-13-33-62(52)68(64(54)41-45)59-30-10-3-21-49(59)50-22-4-11-31-60(50)68/h1-41H
InChIKeyZFTFXMMOVFALTD-UHFFFAOYSA-N
XLogP17.88
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500904.15
LogP ≤ 517.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-(3-dibenzothiophen-4-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2-amine
CID 130308696
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-triphenylfluoren-2-amine
CID 118298289
N-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-N-(4-naphthalen-1-ylphenyl)-9,9'-spirobi[fluorene]-2-amine
CID 168767516
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-(3-dibenzothiophen-4-ylphenyl)-9,9-dimethyl-N-phenylfluoren-2-amine
CID 121323910
N-(3-dibenzothiophen-4-ylphenyl)-N-naphthalen-1-yl-9,9-diphenylfluoren-2-amine
CID 118405991
4-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophene
CID 102194736
N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(9-phenylfluoren-9-yl)phenyl]-3-(2-phenylphenyl)aniline
CID 121381502
N-(4-dibenzothiophen-4-ylphenyl)-N-[2-(3-phenylphenyl)phenyl]-9,9'-spirobi[fluorene]-2-amine
CID 122675301
N-(3-dibenzothiophen-4-ylphenyl)-N-(9,9-diphenylfluoren-3-yl)-9,9-dimethylfluoren-2-amine
CID 134487986
N-(4-naphtho[1,2-b][1]benzothiol-5-ylphenyl)-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine
CID 118910861

Frequently Asked Questions

What is the IUPAC name of N-(3-dibenzothiophen-4-ylphenyl)-N-(9,9'-spirobi[fluorene]-2-yl)-9,9'-spirobi[fluorene]-2-amine?
The IUPAC name of N-(3-dibenzothiophen-4-ylphenyl)-N-(9,9'-spirobi[fluorene]-2-yl)-9,9'-spirobi[fluorene]-2-amine (CID 118298525) is N-(3-dibenzothiophen-4-ylphenyl)-N-(9,9'-spirobi[fluorene]-2-yl)-9,9'-spirobi[fluorene]-2-amine.
What is the SMILES notation for N-(3-dibenzothiophen-4-ylphenyl)-N-(9,9'-spirobi[fluorene]-2-yl)-9,9'-spirobi[fluorene]-2-amine?
The canonical SMILES for N-(3-dibenzothiophen-4-ylphenyl)-N-(9,9'-spirobi[fluorene]-2-yl)-9,9'-spirobi[fluorene]-2-amine is c1cc(-c2cccc3c2sc2ccccc23)cc(N(c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2ccccc2-3)c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2ccccc2-3)c1.
What is the InChIKey of N-(3-dibenzothiophen-4-ylphenyl)-N-(9,9'-spirobi[fluorene]-2-yl)-9,9'-spirobi[fluorene]-2-amine?
The InChIKey is ZFTFXMMOVFALTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H41NS/c1-8-28-57-47(19-1)48-20-2-9-29-58(48)67(57)61-32-12-5-23-51(61)53-37-35-44(40-63(53)67)69(43-18-15-17-42(39-43)46-26-16-27-56-55-25-7-14-34-65(55)70-66(46)56)45-36-38-54-52-24-6-13-33-62(52)68(64(54)41-45)59-30-10-3-21-49(59)50-22-4-11-31-60(50)68/h1-41H.
What are the key properties of N-(3-dibenzothiophen-4-ylphenyl)-N-(9,9'-spirobi[fluorene]-2-yl)-9,9'-spirobi[fluorene]-2-amine?
N-(3-dibenzothiophen-4-ylphenyl)-N-(9,9'-spirobi[fluorene]-2-yl)-9,9'-spirobi[fluorene]-2-amine has a molecular weight of 904.15 g/mol, XLogP of 17.88, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-dibenzothiophen-4-ylphenyl)-N-(9,9'-spirobi[fluorene]-2-yl)-9,9'-spirobi[fluorene]-2-amine is sourced from PubChem (CID 118298525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).