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

C62H39NS — CID 165158322

IUPACN-[2-(9-phenylfluoren-9-yl)phenyl]-N-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-3-amine
SMILESc1ccc(C2(c3ccccc3N(c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)c3ccc4c(c3)sc3ccccc34)c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C62H39NS/c1-2-18-40(19-3-1)61(51-26-10-4-20-43(51)44-21-5-11-27-52(44)61)56-31-15-16-32-58(56)63(42-35-37-50-49-25-9-17-33-59(49)64-60(50)39-42)41-34-36-48-47-24-8-14-30-55(47)62(57(48)38-41)53-28-12-6-22-45(53)46-23-7-13-29-54(46)62/h1-39H
InChIKeyLIIVTOPQWPSJOJ-UHFFFAOYSA-N
MW830.07 g/mol
LogP16.23
Rot. Bonds5

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

N-[2-(9-phenylfluoren-9-yl)phenyl]-N-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-3-amine (PubChem CID 165158322) has the molecular formula C62H39NS and a molecular weight of 830.07 g/mol. Its IUPAC name is N-[2-(9-phenylfluoren-9-yl)phenyl]-N-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-3-amine.

Molecular Properties

Compound NameN-[2-(9-phenylfluoren-9-yl)phenyl]-N-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-3-amine
PubChem CID165158322
Molecular FormulaC62H39NS
Molecular Weight830.07 g/mol
Exact Mass829.28
IUPAC NameN-[2-(9-phenylfluoren-9-yl)phenyl]-N-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-3-amine
SMILESc1ccc(C2(c3ccccc3N(c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)c3ccc4c(c3)sc3ccccc34)c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C62H39NS/c1-2-18-40(19-3-1)61(51-26-10-4-20-43(51)44-21-5-11-27-52(44)61)56-31-15-16-32-58(56)63(42-35-37-50-49-25-9-17-33-59(49)64-60(50)39-42)41-34-36-48-47-24-8-14-30-55(47)62(57(48)38-41)53-28-12-6-22-45(53)46-23-7-13-29-54(46)62/h1-39H
InChIKeyLIIVTOPQWPSJOJ-UHFFFAOYSA-N
XLogP16.23
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.07
LogP ≤ 516.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

9-dibenzothiophen-3-yl-N,N,9-triphenylfluoren-2-amine
CID 122593297
8-N,22-N-di(dibenzothiophen-3-yl)-8-N,22-N-bis(9,9-diphenylfluoren-2-yl)-15-oxa-5,25-dithiaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaene-8,22-diamine
CID 170235118
N-[9,9-dimethyl-7-(9-phenylfluoren-9-yl)fluoren-2-yl]-N-phenyldibenzothiophen-3-amine
CID 140919886
N-(4-heptacyclo[11.10.1.11,8.02,7.017,24.018,23.012,25]pentacosa-2(7),3,5,8,10,12(25),13,15,17(24),18,20,22-dodecaenyl)-N-phenyldibenzothiophen-3-amine
CID 156664688
N-(9,9-diphenylfluoren-2-yl)-N-phenyldibenzothiophen-2-amine
CID 118298288
N-(9,9-diphenylfluoren-2-yl)-N-[4-(9-phenylfluoren-9-yl)phenyl]dibenzothiophen-2-amine
CID 121381480
N-(9,9-diphenylfluoren-2-yl)-N-(9,9-diphenylfluoren-3-yl)dibenzothiophen-2-amine
CID 121423623
N,N-bis(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-2-amine
CID 118298519
N-(9,9-diphenylfluoren-2-yl)-N-phenyl-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine
CID 165083626
N-(2-dibenzothiophen-2-ylphenyl)-N-phenyl-9,9'-spirobi[fluorene]-2-amine
CID 118298589
N-naphthalen-1-yl-N-(5'-phenylspiro[benzo[a]phenalene-7,9'-fluorene]-2'-yl)dibenzothiophen-3-amine
CID 168811954
3-N-dibenzothiophen-3-yl-1-N,1-N-diphenyl-3-N-spiro[fluorene-9,9'-thioxanthene]-2-ylbenzene-1,3-diamine
CID 169305086

Frequently Asked Questions

What is the IUPAC name of N-[2-(9-phenylfluoren-9-yl)phenyl]-N-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-3-amine?
The IUPAC name of N-[2-(9-phenylfluoren-9-yl)phenyl]-N-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-3-amine (CID 165158322) is N-[2-(9-phenylfluoren-9-yl)phenyl]-N-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-3-amine.
What is the SMILES notation for N-[2-(9-phenylfluoren-9-yl)phenyl]-N-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-3-amine?
The canonical SMILES for N-[2-(9-phenylfluoren-9-yl)phenyl]-N-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-3-amine is c1ccc(C2(c3ccccc3N(c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)c3ccc4c(c3)sc3ccccc34)c3ccccc3-c3ccccc32)cc1.
What is the InChIKey of N-[2-(9-phenylfluoren-9-yl)phenyl]-N-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-3-amine?
The InChIKey is LIIVTOPQWPSJOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H39NS/c1-2-18-40(19-3-1)61(51-26-10-4-20-43(51)44-21-5-11-27-52(44)61)56-31-15-16-32-58(56)63(42-35-37-50-49-25-9-17-33-59(49)64-60(50)39-42)41-34-36-48-47-24-8-14-30-55(47)62(57(48)38-41)53-28-12-6-22-45(53)46-23-7-13-29-54(46)62/h1-39H.
What are the key properties of N-[2-(9-phenylfluoren-9-yl)phenyl]-N-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-3-amine?
N-[2-(9-phenylfluoren-9-yl)phenyl]-N-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-3-amine has a molecular weight of 830.07 g/mol, XLogP of 16.23, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(9-phenylfluoren-9-yl)phenyl]-N-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-3-amine is sourced from PubChem (CID 165158322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).