2-N'-dibenzothiophen-3-yl-2-N'-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2-N,2-N-diphenyl-9,9'-spirobi[fluorene]-2,2'-diamine

C61H40N2S — CID 168791324

IUPAC2-N'-dibenzothiophen-3-yl-2-N'-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2-N,2-N-diphenyl-9,9'-spirobi[fluorene]-2,2'-diamine
SMILES[2H]c1c([2H])c([2H])c(-c2cccc(N(c3ccc4c(c3)C3(c5ccccc5-c5ccc(N(c6ccccc6)c6ccccc6)cc53)c3ccccc3-4)c3ccc4c(c3)sc3ccccc34)c2)c([2H])c1[2H]
InChIInChI=1S/C61H40N2S/c1-4-17-41(18-5-1)42-19-16-24-45(37-42)63(48-33-36-54-53-27-12-15-30-59(53)64-60(54)40-48)47-32-35-52-50-26-11-14-29-56(50)61(58(52)39-47)55-28-13-10-25-49(55)51-34-31-46(38-57(51)61)62(43-20-6-2-7-21-43)44-22-8-3-9-23-44/h1-40H/i1D,4D,5D,17D,18D
InChIKeyHSKMDYXFWAYZJM-OCAOJUBNSA-N
MW838.10 g/mol
LogP17.00
Rot. Bonds7

About 2-N'-dibenzothiophen-3-yl-2-N'-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2-N,2-N-diphenyl-9,9'-spirobi[fluorene]-2,2'-diamine

2-N'-dibenzothiophen-3-yl-2-N'-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2-N,2-N-diphenyl-9,9'-spirobi[fluorene]-2,2'-diamine (PubChem CID 168791324) has the molecular formula C61H40N2S and a molecular weight of 838.10 g/mol. Its IUPAC name is 2-N'-dibenzothiophen-3-yl-2-N'-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2-N,2-N-diphenyl-9,9'-spirobi[fluorene]-2,2'-diamine.

Molecular Properties

Compound Name2-N'-dibenzothiophen-3-yl-2-N'-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2-N,2-N-diphenyl-9,9'-spirobi[fluorene]-2,2'-diamine
PubChem CID168791324
Molecular FormulaC61H40N2S
Molecular Weight838.10 g/mol
Exact Mass837.32
IUPAC Name2-N'-dibenzothiophen-3-yl-2-N'-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2-N,2-N-diphenyl-9,9'-spirobi[fluorene]-2,2'-diamine
SMILES[2H]c1c([2H])c([2H])c(-c2cccc(N(c3ccc4c(c3)C3(c5ccccc5-c5ccc(N(c6ccccc6)c6ccccc6)cc53)c3ccccc3-4)c3ccc4c(c3)sc3ccccc34)c2)c([2H])c1[2H]
InChIInChI=1S/C61H40N2S/c1-4-17-41(18-5-1)42-19-16-24-45(37-42)63(48-33-36-54-53-27-12-15-30-59(53)64-60(54)40-48)47-32-35-52-50-26-11-14-29-56(50)61(58(52)39-47)55-28-13-10-25-49(55)51-34-31-46(38-57(51)61)62(43-20-6-2-7-21-43)44-22-8-3-9-23-44/h1-40H/i1D,4D,5D,17D,18D
InChIKeyHSKMDYXFWAYZJM-OCAOJUBNSA-N
XLogP17.00
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.10
LogP ≤ 517.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-N'-dibenzothiophen-3-yl-2-N'-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2-N,2-N-diphenyl-9,9'-spirobi[fluorene]-2,2'-diamine with MolForge

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Related Compounds

2-N'-dibenzothiophen-1-yl-2-N'-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2-N,2-N-diphenyl-9,9'-spirobi[fluorene]-2,2'-diamine
CID 168791403
3-N-dibenzothiophen-3-yl-3-N'-(2,3,4,5,6-pentadeuteriophenyl)-3-N,3-N'-diphenyl-9,9'-spirobi[fluorene]-3,3'-diamine
CID 168791648
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
3-N-dibenzothiophen-3-yl-1-N,1-N-diphenyl-3-N-spiro[fluorene-9,9'-thioxanthene]-2-ylbenzene-1,3-diamine
CID 169305086
5-(3-dibenzothiophen-2-ylphenyl)-1-N,3-N-diphenyl-1-N-(4-phenylphenyl)-3-N-(9,9'-spirobi[fluorene]-2-yl)benzene-1,3-diamine
CID 134471524
N,N-bis[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-(9,9'-spirobi[fluorene]-2-yl)aniline;N,N-bis[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]aniline;N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-phenyl-4-(9,9'-spirobi[fluorene]-2-yl)aniline;N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-phenyl-4-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]aniline;N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-phenyl-N-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]aniline;N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-phenyl-N-[4-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]phenyl]aniline
CID 160581695
N-phenyl-N-(3-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-9'-ylphenyl)dibenzothiophen-3-amine
CID 134551503
N-[4-(4-dibenzothiophen-3-ylphenyl)phenyl]-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2-amine
CID 130308714
N-(4-dibenzothiophen-1-ylphenyl)-N-(3-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)spiro[fluorene-9,9'-xanthene]-2-amine
CID 138477752
9-dibenzothiophen-3-yl-9-(2,3,4,5,6-pentadeuteriophenyl)-N,N-diphenylfluoren-3-amine
CID 156687450
N-(3-dibenzothiophen-4-ylphenyl)-N-(9,9'-spirobi[fluorene]-2-yl)-9,9'-spirobi[fluorene]-2-amine
CID 118298525
N-(3-dibenzothiophen-1-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)-9,9'-spirobi[fluorene]-2-amine
CID 168767028

Frequently Asked Questions

What is the IUPAC name of 2-N'-dibenzothiophen-3-yl-2-N'-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2-N,2-N-diphenyl-9,9'-spirobi[fluorene]-2,2'-diamine?
The IUPAC name of 2-N'-dibenzothiophen-3-yl-2-N'-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2-N,2-N-diphenyl-9,9'-spirobi[fluorene]-2,2'-diamine (CID 168791324) is 2-N'-dibenzothiophen-3-yl-2-N'-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2-N,2-N-diphenyl-9,9'-spirobi[fluorene]-2,2'-diamine.
What is the SMILES notation for 2-N'-dibenzothiophen-3-yl-2-N'-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2-N,2-N-diphenyl-9,9'-spirobi[fluorene]-2,2'-diamine?
The canonical SMILES for 2-N'-dibenzothiophen-3-yl-2-N'-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2-N,2-N-diphenyl-9,9'-spirobi[fluorene]-2,2'-diamine is [2H]c1c([2H])c([2H])c(-c2cccc(N(c3ccc4c(c3)C3(c5ccccc5-c5ccc(N(c6ccccc6)c6ccccc6)cc53)c3ccccc3-4)c3ccc4c(c3)sc3ccccc34)c2)c([2H])c1[2H].
What is the InChIKey of 2-N'-dibenzothiophen-3-yl-2-N'-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2-N,2-N-diphenyl-9,9'-spirobi[fluorene]-2,2'-diamine?
The InChIKey is HSKMDYXFWAYZJM-OCAOJUBNSA-N. The full InChI is InChI=1S/C61H40N2S/c1-4-17-41(18-5-1)42-19-16-24-45(37-42)63(48-33-36-54-53-27-12-15-30-59(53)64-60(54)40-48)47-32-35-52-50-26-11-14-29-56(50)61(58(52)39-47)55-28-13-10-25-49(55)51-34-31-46(38-57(51)61)62(43-20-6-2-7-21-43)44-22-8-3-9-23-44/h1-40H/i1D,4D,5D,17D,18D.
What are the key properties of 2-N'-dibenzothiophen-3-yl-2-N'-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2-N,2-N-diphenyl-9,9'-spirobi[fluorene]-2,2'-diamine?
2-N'-dibenzothiophen-3-yl-2-N'-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2-N,2-N-diphenyl-9,9'-spirobi[fluorene]-2,2'-diamine has a molecular weight of 838.10 g/mol, XLogP of 17.00, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N'-dibenzothiophen-3-yl-2-N'-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2-N,2-N-diphenyl-9,9'-spirobi[fluorene]-2,2'-diamine is sourced from PubChem (CID 168791324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).