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

C64H44N2S — CID 168791436

IUPAC2-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
SMILES[2H]c1c([2H])c([2H])c(N(c2ccccc2)c2ccc3c(c2)C2(c4ccccc4-3)c3ccccc3-c3ccc(N(c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4cccc5c4sc4ccccc45)cc32)c([2H])c1[2H]
InChIInChI=1S/C64H44N2S/c1-63(2)54-27-13-9-22-46(54)49-35-33-44(38-57(49)63)66(60-30-17-26-53-52-25-12-16-31-61(52)67-62(53)60)45-34-37-51-48-24-11-15-29-56(48)64(59(51)40-45)55-28-14-10-23-47(55)50-36-32-43(39-58(50)64)65(41-18-5-3-6-19-41)42-20-7-4-8-21-42/h3-40H,1-2H3/i3D,5D,6D,18D,19D
InChIKeyQQKFHKVMHXOIGN-DQKOYMBESA-N
MW878.17 g/mol
LogP17.64
Rot. Bonds6

About 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

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 (PubChem CID 168791436) has the molecular formula C64H44N2S and a molecular weight of 878.17 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID168791436
Molecular FormulaC64H44N2S
Molecular Weight878.17 g/mol
Exact Mass877.35
IUPAC Name2-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
SMILES[2H]c1c([2H])c([2H])c(N(c2ccccc2)c2ccc3c(c2)C2(c4ccccc4-3)c3ccccc3-c3ccc(N(c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4cccc5c4sc4ccccc45)cc32)c([2H])c1[2H]
InChIInChI=1S/C64H44N2S/c1-63(2)54-27-13-9-22-46(54)49-35-33-44(38-57(49)63)66(60-30-17-26-53-52-25-12-16-31-61(52)67-62(53)60)45-34-37-51-48-24-11-15-29-56(48)64(59(51)40-45)55-28-14-10-23-47(55)50-36-32-43(39-58(50)64)65(41-18-5-3-6-19-41)42-20-7-4-8-21-42/h3-40H,1-2H3/i3D,5D,6D,18D,19D
InChIKeyQQKFHKVMHXOIGN-DQKOYMBESA-N
XLogP17.64
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500878.17
LogP ≤ 517.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

N-(9,9-dimethylfluoren-2-yl)-N-(9,9'-spirobi[fluorene]-4-yl)dibenzothiophen-4-amine
CID 167176690
N-(9,9-dimethylfluoren-2-yl)-N-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)dibenzothiophen-1-amine;N-(9,9-dimethylfluoren-2-yl)-N-(9,9-diphenylspiro[anthracene-10,9'-fluorene]-2'-yl)dibenzothiophen-1-amine;N-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)-N-(4-phenylphenyl)dibenzothiophen-4-amine;N-(9,9-diphenylspiro[anthracene-10,9'-fluorene]-2'-yl)-N-(4-phenylphenyl)dibenzothiophen-4-amine
CID 158728666
N-[2-(9,9-dimethylfluoren-4-yl)phenyl]-N-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-amine
CID 170138695
2-N-(9,9-dimethylfluoren-3-yl)-2-N'-(2,3,4,5,6-pentadeuteriophenyl)-2-N,2-N'-diphenyl-9,9'-spirobi[fluorene]-2,2'-diamine
CID 168791512
2-N'-(9,9-dimethylfluoren-2-yl)-2-N'-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2-N,2-N-diphenyl-9,9'-spirobi[fluorene]-2,2'-diamine
CID 168791349
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
N-(2-dibenzothiophen-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-9,9'-spirobi[fluorene]-3-amine
CID 167176515
N-(3-dibenzothiophen-4-ylphenyl)-9,9-dimethyl-N-phenylfluoren-2-amine
CID 121323910
2-N',7-N'-di(dibenzothiophen-4-yl)-2-N',7-N'-diphenylspiro[fluorene-9,9'-xanthene]-2',7'-diamine
CID 167178046
N-(4-dibenzothiophen-4-ylphenyl)-9,9-dimethyl-N-[4-(9-phenylfluoren-9-yl)phenyl]fluoren-2-amine
CID 121381453
N-(9,9-diphenylfluoren-2-yl)-N-(3-phenylphenyl)dibenzothiophen-4-amine
CID 118298078
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]c1c([2H])c([2H])c(N(c2ccccc2)c2ccc3c(c2)C2(c4ccccc4-3)c3ccccc3-c3ccc(N(c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4cccc5c4sc4ccccc45)cc32)c([2H])c1[2H].
What is the InChIKey of 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?
The InChIKey is QQKFHKVMHXOIGN-DQKOYMBESA-N. The full InChI is InChI=1S/C64H44N2S/c1-63(2)54-27-13-9-22-46(54)49-35-33-44(38-57(49)63)66(60-30-17-26-53-52-25-12-16-31-61(52)67-62(53)60)45-34-37-51-48-24-11-15-29-56(48)64(59(51)40-45)55-28-14-10-23-47(55)50-36-32-43(39-58(50)64)65(41-18-5-3-6-19-41)42-20-7-4-8-21-42/h3-40H,1-2H3/i3D,5D,6D,18D,19D.
What are the key properties of 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?
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 has a molecular weight of 878.17 g/mol, XLogP of 17.64, 6 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'-(9,9-dimethylfluoren-2-yl)-2-N-(2,3,4,5,6-pentadeuteriophenyl)-2-N-phenyl-9,9'-spirobi[fluorene]-2,2'-diamine is sourced from PubChem (CID 168791436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).