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

C61H40N2S — CID 168791403

IUPAC2-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
SMILES[2H]c1c([2H])c([2H])c(-c2cccc(N(c3ccc4c(c3)C3(c5ccccc5-c5ccc(N(c6ccccc6)c6ccccc6)cc53)c3ccccc3-4)c3cccc4sc5ccccc5c34)c2)c([2H])c1[2H]
InChIInChI=1S/C61H40N2S/c1-4-18-41(19-5-1)42-20-16-25-45(38-42)63(57-31-17-33-59-60(57)52-28-12-15-32-58(52)64-59)47-35-37-51-49-27-11-14-30-54(49)61(56(51)40-47)53-29-13-10-26-48(53)50-36-34-46(39-55(50)61)62(43-21-6-2-7-22-43)44-23-8-3-9-24-44/h1-40H/i1D,4D,5D,18D,19D
InChIKeyUMEYJPKKGGLVOS-BRRJAKNXSA-N
MW838.10 g/mol
LogP17.00
Rot. Bonds7

About 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

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 (PubChem CID 168791403) has the molecular formula C61H40N2S and a molecular weight of 838.10 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID168791403
Molecular FormulaC61H40N2S
Molecular Weight838.10 g/mol
Exact Mass837.32
IUPAC Name2-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
SMILES[2H]c1c([2H])c([2H])c(-c2cccc(N(c3ccc4c(c3)C3(c5ccccc5-c5ccc(N(c6ccccc6)c6ccccc6)cc53)c3ccccc3-4)c3cccc4sc5ccccc5c34)c2)c([2H])c1[2H]
InChIInChI=1S/C61H40N2S/c1-4-18-41(19-5-1)42-20-16-25-45(38-42)63(57-31-17-33-59-60(57)52-28-12-15-32-58(52)64-59)47-35-37-51-49-27-11-14-30-54(49)61(56(51)40-47)53-29-13-10-26-48(53)50-36-34-46(39-55(50)61)62(43-21-6-2-7-22-43)44-23-8-3-9-24-44/h1-40H/i1D,4D,5D,18D,19D
InChIKeyUMEYJPKKGGLVOS-BRRJAKNXSA-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-1-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-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
N-(2-dibenzothiophen-1-ylphenyl)-N-(3-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine
CID 176583107
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-1-amine
CID 156664835
N-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2-yl)-N-(3-phenylphenyl)dibenzothiophen-1-amine
CID 167177582
N-(2-dibenzothiophen-1-ylphenyl)-N-[3-(2-phenylphenyl)phenyl]-9,9'-spirobi[fluorene]-2-amine
CID 176583138
N-(2-dibenzothiophen-1-yl-3-phenylphenyl)-N-phenyl-9,9'-spirobi[fluorene]-2-amine
CID 167293356
N-[4-(4-dibenzothiophen-1-ylphenyl)phenyl]-N-triphenylen-1-yl-9,9'-spirobi[fluorene]-2-amine
CID 130309086
N-(3-dibenzothiophen-1-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)-9,9'-spirobi[fluorene]-2-amine
CID 168767028
2-N-naphthalen-1-yl-2-N'-(2,3,4,5,6-pentadeuteriophenyl)-2-N,2-N'-diphenyl-9,9'-spirobi[fluorene]-2,2'-diamine
CID 168791654
2-N'-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2-N,2-N-diphenyl-2-N'-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2,2'-diamine
CID 168791398
N-(3-phenylphenyl)-N-(4-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)dibenzothiophen-1-amine
CID 167177336
2-N'-dibenzothiophen-4-yl-2-N'-(9,9-dimethylfluoren-2-yl)-2-N-(2,3,4,5,6-pentadeuteriophenyl)-2-N-phenyl-9,9'-spirobi[fluorene]-2,2'-diamine
CID 168791436

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]c1c([2H])c([2H])c(-c2cccc(N(c3ccc4c(c3)C3(c5ccccc5-c5ccc(N(c6ccccc6)c6ccccc6)cc53)c3ccccc3-4)c3cccc4sc5ccccc5c34)c2)c([2H])c1[2H].
What is the InChIKey of 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?
The InChIKey is UMEYJPKKGGLVOS-BRRJAKNXSA-N. The full InChI is InChI=1S/C61H40N2S/c1-4-18-41(19-5-1)42-20-16-25-45(38-42)63(57-31-17-33-59-60(57)52-28-12-15-32-58(52)64-59)47-35-37-51-49-27-11-14-30-54(49)61(56(51)40-47)53-29-13-10-26-48(53)50-36-34-46(39-55(50)61)62(43-21-6-2-7-22-43)44-23-8-3-9-24-44/h1-40H/i1D,4D,5D,18D,19D.
What are the key properties of 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?
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 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-1-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 168791403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).