2-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-[3-[9-[4-phenyl-3,5-bis(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]aniline

C55H41N3O — CID 171474756

IUPAC2-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-[3-[9-[4-phenyl-3,5-bis(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]aniline
SMILES[2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2-c2ccccc2Nc2cccc(Oc3ccc4c5ccccc5n(-c5ncc(C([2H])([2H])[2H])c(-c6ccccc6)c5C([2H])([2H])[2H])c4c3)c2)c([2H])c1[2H]
InChIInChI=1S/C55H41N3O/c1-37-36-56-55(38(2)53(37)41-22-10-5-11-23-41)58-51-31-15-13-26-47(51)48-33-32-44(35-52(48)58)59-43-25-16-24-42(34-43)57-50-30-14-12-27-49(50)54-45(39-18-6-3-7-19-39)28-17-29-46(54)40-20-8-4-9-21-40/h3-36,57H,1-2H3/i1D3,2D3,3D,4D,6D,7D,8D,9D,18D,19D,20D,21D
InChIKeyCGYYLHYRSCKOPN-HNLRQOKXSA-N
MW776.05 g/mol
LogP15.00
Rot. Bonds11

About 2-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-[3-[9-[4-phenyl-3,5-bis(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]aniline

2-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-[3-[9-[4-phenyl-3,5-bis(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]aniline (PubChem CID 171474756) has the molecular formula C55H41N3O and a molecular weight of 776.05 g/mol. Its IUPAC name is 2-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-[3-[9-[4-phenyl-3,5-bis(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]aniline.

Molecular Properties

Compound Name2-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-[3-[9-[4-phenyl-3,5-bis(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]aniline
PubChem CID171474756
Molecular FormulaC55H41N3O
Molecular Weight776.05 g/mol
Exact Mass775.43
IUPAC Name2-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-[3-[9-[4-phenyl-3,5-bis(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]aniline
SMILES[2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2-c2ccccc2Nc2cccc(Oc3ccc4c5ccccc5n(-c5ncc(C([2H])([2H])[2H])c(-c6ccccc6)c5C([2H])([2H])[2H])c4c3)c2)c([2H])c1[2H]
InChIInChI=1S/C55H41N3O/c1-37-36-56-55(38(2)53(37)41-22-10-5-11-23-41)58-51-31-15-13-26-47(51)48-33-32-44(35-52(48)58)59-43-25-16-24-42(34-43)57-50-30-14-12-27-49(50)54-45(39-18-6-3-7-19-39)28-17-29-46(54)40-20-8-4-9-21-40/h3-36,57H,1-2H3/i1D3,2D3,3D,4D,6D,7D,8D,9D,18D,19D,20D,21D
InChIKeyCGYYLHYRSCKOPN-HNLRQOKXSA-N
XLogP15.00
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.05
LogP ≤ 515.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-[3-[9-[4-phenyl-3,5-bis(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]aniline with MolForge

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Related Compounds

2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-[4-phenyl-3,5-bis(trideuteriomethyl)-2-pyridinyl]carbazole
CID 171721554
2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[3,4,5-tris(trideuteriomethyl)-2-pyridinyl]carbazole
CID 176754187
2-N-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-N-[3-[9-(5,5-dimethylindeno[1,2-c]pyridin-3-yl)carbazol-2-yl]oxyphenyl]benzene-1,2-diamine
CID 162460796
2-bromo-9-[4-phenyl-3,5-bis(trideuteriomethyl)-2-pyridinyl]carbazole
CID 171474747
2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[4-phenyl-3,5-bis(trideuteriomethyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum
CID 171721553
2-N-(2,6-diphenylphenyl)-1-N-[3-[9-(5-pyridin-3-yl-2-pyridinyl)carbazol-2-yl]oxyphenyl]benzene-1,2-diamine
CID 165167854
2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazole
CID 176797781
[1-[4-carbazol-9-yl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-3-[3-[9-[4-(2,6-diphenylphenyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]benzimidazol-2-ylidene]platinum
CID 164804293
2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]-5-(2,3,4,5,6-pentadeuteriophenyl)phenoxy]-9-[4-phenyl-5-(trideuteriomethyl)-2-pyridinyl]carbazole
CID 171721531
1-N-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-2-N-(trideuteriomethyl)benzene-1,2-diamine
CID 164725490
2-(3-bromophenoxy)-9-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]-6-phenylcarbazole
CID 168780563
CID 171048278
CID 171048278

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-[3-[9-[4-phenyl-3,5-bis(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]aniline?
The IUPAC name of 2-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-[3-[9-[4-phenyl-3,5-bis(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]aniline (CID 171474756) is 2-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-[3-[9-[4-phenyl-3,5-bis(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]aniline.
What is the SMILES notation for 2-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-[3-[9-[4-phenyl-3,5-bis(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]aniline?
The canonical SMILES for 2-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-[3-[9-[4-phenyl-3,5-bis(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]aniline is [2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2-c2ccccc2Nc2cccc(Oc3ccc4c5ccccc5n(-c5ncc(C([2H])([2H])[2H])c(-c6ccccc6)c5C([2H])([2H])[2H])c4c3)c2)c([2H])c1[2H].
What is the InChIKey of 2-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-[3-[9-[4-phenyl-3,5-bis(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]aniline?
The InChIKey is CGYYLHYRSCKOPN-HNLRQOKXSA-N. The full InChI is InChI=1S/C55H41N3O/c1-37-36-56-55(38(2)53(37)41-22-10-5-11-23-41)58-51-31-15-13-26-47(51)48-33-32-44(35-52(48)58)59-43-25-16-24-42(34-43)57-50-30-14-12-27-49(50)54-45(39-18-6-3-7-19-39)28-17-29-46(54)40-20-8-4-9-21-40/h3-36,57H,1-2H3/i1D3,2D3,3D,4D,6D,7D,8D,9D,18D,19D,20D,21D.
What are the key properties of 2-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-[3-[9-[4-phenyl-3,5-bis(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]aniline?
2-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-[3-[9-[4-phenyl-3,5-bis(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]aniline has a molecular weight of 776.05 g/mol, XLogP of 15.00, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-[3-[9-[4-phenyl-3,5-bis(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]aniline is sourced from PubChem (CID 171474756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).