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

C61H39NS — CID 168788810

IUPACN-[4-phenyl-3-(2-phenylphenyl)phenyl]-N-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-amine
SMILESc1ccc(-c2ccccc2-c2cc(N(c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)c3cccc4c3sc3ccccc34)ccc2-c2ccccc2)cc1
InChIInChI=1S/C61H39NS/c1-3-18-40(19-4-1)44-22-7-8-23-46(44)53-38-42(34-36-45(53)41-20-5-2-6-21-41)62(58-32-17-28-52-51-27-12-16-33-59(51)63-60(52)58)43-35-37-50-49-26-11-15-31-56(49)61(57(50)39-43)54-29-13-9-24-47(54)48-25-10-14-30-55(48)61/h1-39H
InChIKeyLARMBXXYGKXPGL-UHFFFAOYSA-N
MW818.06 g/mol
LogP16.87
Rot. Bonds6

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

N-[4-phenyl-3-(2-phenylphenyl)phenyl]-N-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-amine (PubChem CID 168788810) has the molecular formula C61H39NS and a molecular weight of 818.06 g/mol. Its IUPAC name is N-[4-phenyl-3-(2-phenylphenyl)phenyl]-N-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-amine.

Molecular Properties

Compound NameN-[4-phenyl-3-(2-phenylphenyl)phenyl]-N-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-amine
PubChem CID168788810
Molecular FormulaC61H39NS
Molecular Weight818.06 g/mol
Exact Mass817.28
IUPAC NameN-[4-phenyl-3-(2-phenylphenyl)phenyl]-N-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-amine
SMILESc1ccc(-c2ccccc2-c2cc(N(c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)c3cccc4c3sc3ccccc34)ccc2-c2ccccc2)cc1
InChIInChI=1S/C61H39NS/c1-3-18-40(19-4-1)44-22-7-8-23-46(44)53-38-42(34-36-45(53)41-20-5-2-6-21-41)62(58-32-17-28-52-51-27-12-16-33-59(51)63-60(52)58)43-35-37-50-49-26-11-15-31-56(49)61(57(50)39-43)54-29-13-9-24-47(54)48-25-10-14-30-55(48)61/h1-39H
InChIKeyLARMBXXYGKXPGL-UHFFFAOYSA-N
XLogP16.87
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.06
LogP ≤ 516.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-(4-dibenzothiophen-4-ylphenyl)-N-[3-phenyl-2-(2-phenylphenyl)phenyl]-9,9'-spirobi[fluorene]-2-amine
CID 168789441
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
N-(2-dibenzothiophen-4-ylphenyl)-N-[3-phenyl-2-(2-phenylphenyl)phenyl]-9,9'-spirobi[fluorene]-2-amine
CID 168790604
N-(9,9-diphenylfluoren-2-yl)-N-(3-phenylphenyl)dibenzothiophen-4-amine
CID 118298078
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-(4-dibenzothiophen-4-ylphenyl)-N-[2-(3-phenylphenyl)phenyl]-9,9'-spirobi[fluorene]-2-amine
CID 122675301
N-(4-phenylphenyl)-N-(6-phenylspiro[benzo[a]phenalene-7,9'-fluorene]-2'-yl)dibenzothiophen-4-amine
CID 168812209
2',7'-ditert-butyl-N-(4-dibenzothiophen-4-ylphenyl)-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]-9,9'-spirobi[fluorene]-2-amine
CID 170113057
2-N'-dibenzothiophen-4-yl-2-N,2-N,2-N',3,3'-pentakis-phenyl-9,9'-spirobi[fluorene]-2,2'-diamine
CID 168791741
N-dibenzothiophen-4-yl-10-phenyl-N-(4-phenylphenyl)spiro[acridine-9,9'-fluorene]-2'-amine
CID 147879368
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 N-[4-phenyl-3-(2-phenylphenyl)phenyl]-N-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-amine?
The IUPAC name of N-[4-phenyl-3-(2-phenylphenyl)phenyl]-N-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-amine (CID 168788810) is N-[4-phenyl-3-(2-phenylphenyl)phenyl]-N-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-amine.
What is the SMILES notation for N-[4-phenyl-3-(2-phenylphenyl)phenyl]-N-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-amine?
The canonical SMILES for N-[4-phenyl-3-(2-phenylphenyl)phenyl]-N-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-amine is c1ccc(-c2ccccc2-c2cc(N(c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)c3cccc4c3sc3ccccc34)ccc2-c2ccccc2)cc1.
What is the InChIKey of N-[4-phenyl-3-(2-phenylphenyl)phenyl]-N-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-amine?
The InChIKey is LARMBXXYGKXPGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H39NS/c1-3-18-40(19-4-1)44-22-7-8-23-46(44)53-38-42(34-36-45(53)41-20-5-2-6-21-41)62(58-32-17-28-52-51-27-12-16-33-59(51)63-60(52)58)43-35-37-50-49-26-11-15-31-56(49)61(57(50)39-43)54-29-13-9-24-47(54)48-25-10-14-30-55(48)61/h1-39H.
What are the key properties of N-[4-phenyl-3-(2-phenylphenyl)phenyl]-N-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-amine?
N-[4-phenyl-3-(2-phenylphenyl)phenyl]-N-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-amine has a molecular weight of 818.06 g/mol, XLogP of 16.87, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-phenyl-3-(2-phenylphenyl)phenyl]-N-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-amine is sourced from PubChem (CID 168788810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).