2-N'-dibenzothiophen-4-yl-2-N,2-N,2-N',3,3'-pentakis-phenyl-9,9'-spirobi[fluorene]-2,2'-diamine

C67H44N2S — CID 168791741

IUPAC2-N'-dibenzothiophen-4-yl-2-N,2-N,2-N',3,3'-pentakis-phenyl-9,9'-spirobi[fluorene]-2,2'-diamine
SMILESc1ccc(-c2cc3c(cc2N(c2ccccc2)c2ccccc2)C2(c4ccccc4-3)c3ccccc3-c3cc(-c4ccccc4)c(N(c4ccccc4)c4cccc5c4sc4ccccc45)cc32)cc1
InChIInChI=1S/C67H44N2S/c1-6-23-45(24-7-1)54-41-56-50-33-16-19-37-58(50)67(60(56)43-63(54)68(47-27-10-3-11-28-47)48-29-12-4-13-30-48)59-38-20-17-34-51(59)57-42-55(46-25-8-2-9-26-46)64(44-61(57)67)69(49-31-14-5-15-32-49)62-39-22-36-53-52-35-18-21-40-65(52)70-66(53)62/h1-44H
InChIKeyDYXKLVAIZLGIQI-UHFFFAOYSA-N
MW909.17 g/mol
LogP18.67
Rot. Bonds8

About 2-N'-dibenzothiophen-4-yl-2-N,2-N,2-N',3,3'-pentakis-phenyl-9,9'-spirobi[fluorene]-2,2'-diamine

2-N'-dibenzothiophen-4-yl-2-N,2-N,2-N',3,3'-pentakis-phenyl-9,9'-spirobi[fluorene]-2,2'-diamine (PubChem CID 168791741) has the molecular formula C67H44N2S and a molecular weight of 909.17 g/mol. Its IUPAC name is 2-N'-dibenzothiophen-4-yl-2-N,2-N,2-N',3,3'-pentakis-phenyl-9,9'-spirobi[fluorene]-2,2'-diamine.

Molecular Properties

Compound Name2-N'-dibenzothiophen-4-yl-2-N,2-N,2-N',3,3'-pentakis-phenyl-9,9'-spirobi[fluorene]-2,2'-diamine
PubChem CID168791741
Molecular FormulaC67H44N2S
Molecular Weight909.17 g/mol
Exact Mass908.32
IUPAC Name2-N'-dibenzothiophen-4-yl-2-N,2-N,2-N',3,3'-pentakis-phenyl-9,9'-spirobi[fluorene]-2,2'-diamine
SMILESc1ccc(-c2cc3c(cc2N(c2ccccc2)c2ccccc2)C2(c4ccccc4-3)c3ccccc3-c3cc(-c4ccccc4)c(N(c4ccccc4)c4cccc5c4sc4ccccc45)cc32)cc1
InChIInChI=1S/C67H44N2S/c1-6-23-45(24-7-1)54-41-56-50-33-16-19-37-58(50)67(60(56)43-63(54)68(47-27-10-3-11-28-47)48-29-12-4-13-30-48)59-38-20-17-34-51(59)57-42-55(46-25-8-2-9-26-46)64(44-61(57)67)69(49-31-14-5-15-32-49)62-39-22-36-53-52-35-18-21-40-65(52)70-66(53)62/h1-44H
InChIKeyDYXKLVAIZLGIQI-UHFFFAOYSA-N
XLogP18.67
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500909.17
LogP ≤ 518.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-phenylphenyl)-N-[3'-(5,6,7,8-tetrahydronaphthalen-2-yl)-9,9'-spirobi[fluorene]-2'-yl]dibenzothiophen-4-amine
CID 170448631
N-[4-phenyl-3-(2-phenylphenyl)phenyl]-N-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-amine
CID 168788810
N-(4-dibenzothiophen-4-ylphenyl)-N-(9,9-diphenylfluoren-2-yl)-3,9,9-triphenylfluoren-2-amine
CID 153433797
2-N'-dibenzothiophen-4-yl-2-N',4-N-diphenyl-4-N-(3-phenylphenyl)-9,9'-spirobi[fluorene]-2',4-diamine
CID 140915366
N-(4-naphthalen-1-ylphenyl)-N-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-amine
CID 147331845
2-N',7-N'-di(dibenzothiophen-4-yl)-2-N',7-N'-diphenylspiro[fluorene-9,9'-xanthene]-2',7'-diamine
CID 167178046
N-phenyl-N-(3-phenylnaphthalen-2-yl)dibenzothiophen-4-amine
CID 155133247
N-(9,9-diphenylfluoren-2-yl)-N-(3-phenylphenyl)dibenzothiophen-4-amine
CID 118298078
N-(9,9-dimethyl-1-phenylfluoren-3-yl)-N-phenyldibenzothiophen-4-amine
CID 167197274
3'-dibenzothiophen-4-yl-N,N-di(triphenylen-2-yl)-9,9'-spirobi[fluorene]-2'-amine
CID 138728990
N-(9,9-diphenylfluoren-2-yl)-N-(2,4-diphenylphenyl)dibenzothiophen-4-amine
CID 122675244
4-N-dibenzothiophen-1-yl-2-N'-dibenzothiophen-4-yl-2-N',4-N-diphenyl-9,9'-spirobi[fluorene]-2',4-diamine
CID 167177170

Frequently Asked Questions

What is the IUPAC name of 2-N'-dibenzothiophen-4-yl-2-N,2-N,2-N',3,3'-pentakis-phenyl-9,9'-spirobi[fluorene]-2,2'-diamine?
The IUPAC name of 2-N'-dibenzothiophen-4-yl-2-N,2-N,2-N',3,3'-pentakis-phenyl-9,9'-spirobi[fluorene]-2,2'-diamine (CID 168791741) is 2-N'-dibenzothiophen-4-yl-2-N,2-N,2-N',3,3'-pentakis-phenyl-9,9'-spirobi[fluorene]-2,2'-diamine.
What is the SMILES notation for 2-N'-dibenzothiophen-4-yl-2-N,2-N,2-N',3,3'-pentakis-phenyl-9,9'-spirobi[fluorene]-2,2'-diamine?
The canonical SMILES for 2-N'-dibenzothiophen-4-yl-2-N,2-N,2-N',3,3'-pentakis-phenyl-9,9'-spirobi[fluorene]-2,2'-diamine is c1ccc(-c2cc3c(cc2N(c2ccccc2)c2ccccc2)C2(c4ccccc4-3)c3ccccc3-c3cc(-c4ccccc4)c(N(c4ccccc4)c4cccc5c4sc4ccccc45)cc32)cc1.
What is the InChIKey of 2-N'-dibenzothiophen-4-yl-2-N,2-N,2-N',3,3'-pentakis-phenyl-9,9'-spirobi[fluorene]-2,2'-diamine?
The InChIKey is DYXKLVAIZLGIQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H44N2S/c1-6-23-45(24-7-1)54-41-56-50-33-16-19-37-58(50)67(60(56)43-63(54)68(47-27-10-3-11-28-47)48-29-12-4-13-30-48)59-38-20-17-34-51(59)57-42-55(46-25-8-2-9-26-46)64(44-61(57)67)69(49-31-14-5-15-32-49)62-39-22-36-53-52-35-18-21-40-65(52)70-66(53)62/h1-44H.
What are the key properties of 2-N'-dibenzothiophen-4-yl-2-N,2-N,2-N',3,3'-pentakis-phenyl-9,9'-spirobi[fluorene]-2,2'-diamine?
2-N'-dibenzothiophen-4-yl-2-N,2-N,2-N',3,3'-pentakis-phenyl-9,9'-spirobi[fluorene]-2,2'-diamine has a molecular weight of 909.17 g/mol, XLogP of 18.67, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N'-dibenzothiophen-4-yl-2-N,2-N,2-N',3,3'-pentakis-phenyl-9,9'-spirobi[fluorene]-2,2'-diamine is sourced from PubChem (CID 168791741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).