2-[1,1,2,2,3,3-hexakis(trideuteriomethyl)inden-5-yl]-N,N-diphenylaniline

C33H35N — CID 154592827

IUPAC2-[1,1,2,2,3,3-hexakis(trideuteriomethyl)inden-5-yl]-N,N-diphenylaniline
SMILES[2H]C([2H])([2H])C1(C([2H])([2H])[2H])c2ccc(-c3ccccc3N(c3ccccc3)c3ccccc3)cc2C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C1(C([2H])([2H])[2H])C([2H])([2H])[2H]
InChIInChI=1S/C33H35N/c1-31(2)28-22-21-24(23-29(28)32(3,4)33(31,5)6)27-19-13-14-20-30(27)34(25-15-9-7-10-16-25)26-17-11-8-12-18-26/h7-23H,1-6H3/i1D3,2D3,3D3,4D3,5D3,6D3
InChIKeyJAOOSMCTBYHHLR-NBDUPMGQSA-N
MW463.76 g/mol
LogP9.42
Rot. Bonds10

About 2-[1,1,2,2,3,3-hexakis(trideuteriomethyl)inden-5-yl]-N,N-diphenylaniline

2-[1,1,2,2,3,3-hexakis(trideuteriomethyl)inden-5-yl]-N,N-diphenylaniline (PubChem CID 154592827) has the molecular formula C33H35N and a molecular weight of 463.76 g/mol. Its IUPAC name is 2-[1,1,2,2,3,3-hexakis(trideuteriomethyl)inden-5-yl]-N,N-diphenylaniline.

Molecular Properties

Compound Name2-[1,1,2,2,3,3-hexakis(trideuteriomethyl)inden-5-yl]-N,N-diphenylaniline
PubChem CID154592827
Molecular FormulaC33H35N
Molecular Weight463.76 g/mol
Exact Mass463.39
IUPAC Name2-[1,1,2,2,3,3-hexakis(trideuteriomethyl)inden-5-yl]-N,N-diphenylaniline
SMILES[2H]C([2H])([2H])C1(C([2H])([2H])[2H])c2ccc(-c3ccccc3N(c3ccccc3)c3ccccc3)cc2C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C1(C([2H])([2H])[2H])C([2H])([2H])[2H]
InChIInChI=1S/C33H35N/c1-31(2)28-22-21-24(23-29(28)32(3,4)33(31,5)6)27-19-13-14-20-30(27)34(25-15-9-7-10-16-25)26-17-11-8-12-18-26/h7-23H,1-6H3/i1D3,2D3,3D3,4D3,5D3,6D3
InChIKeyJAOOSMCTBYHHLR-NBDUPMGQSA-N
XLogP9.42
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.76
LogP ≤ 59.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2,5-bis(2,2-difluoro-1,1,3,3-tetramethylinden-5-yl)-N,N-diphenylaniline
CID 142500552
N-[4-(1,1,2,2,3,3-hexamethyl-6-phenylinden-5-yl)phenyl]-2-phenyl-N-(4-phenylphenyl)aniline
CID 170567774
3-(1,8-dimethyl-4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-N,N-diphenylnaphthalen-2-amine;N,N-diphenyl-3-(4,6,7-trideuterio-1,1,2,2,3,3-hexamethylinden-5-yl)naphthalen-2-amine;3-[1,1,2,2,3,3-hexakis(trideuteriomethyl)inden-5-yl]-N,N-diphenylnaphthalen-2-amine
CID 158034573
N-phenyl-N-[3-(3-phenylphenyl)phenyl]-2-(9,9,10,10-tetramethylphenanthren-2-yl)aniline
CID 176764801
4-bromo-N-(4-bromo-2-methylphenyl)-N-[4-[1,1,2,2,3,3-hexakis(trideuteriomethyl)inden-5-yl]phenyl]-2-methylaniline
CID 154592954
N,N-bis(4-bromophenyl)-2-(1,1,2,2,3,3-hexamethylinden-5-yl)aniline;1-bromopyrrolidine-2,5-dione;2-(1,1,2,3,3-pentamethyl-2-methylinden-5-yl)-N,N-diphenylaniline
CID 159155214
N,N-bis(4-bromophenyl)-2-(1,8-dimethyl-4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)aniline;N,N-bis(4-bromophenyl)-2-(1,8-dimethyl-4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)aniline;N,N-bis(4-bromophenyl)-2-[1,1,2,2,3,3-hexakis(trideuteriomethyl)inden-5-yl]aniline;N,N-bis(4-bromophenyl)-2-(2,2,3,3-tetramethyl-1-benzofuran-5-yl)aniline;N,N-bis(4-bromophenyl)-2-(4,6,7-trideuterio-1,1,2,2,3,3-hexamethylinden-5-yl)aniline
CID 162194947
N,N-bis(3-phenylphenyl)-2-(1,1,3,3-tetramethyl-2H-inden-5-yl)aniline
CID 167260382
N-phenyl-N-[2-(9,9,10,10-tetramethylphenanthren-3-yl)phenyl]-2-triphenylen-2-ylaniline
CID 176764727
3-(1,1,2,2,3,3-hexamethylinden-5-yl)-4-methyl-N,N-diphenylaniline
CID 142500857
2-N,7-N-bis[2-(2,2-difluoro-1,1,3,3-tetramethylinden-5-yl)phenyl]-9,10-dioctyl-2-N,7-N-diphenylphenanthrene-2,7-diamine
CID 154592904
N-[2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2-yl)phenyl]-9,9-dimethyl-N-phenylfluoren-4-amine
CID 167177633

Frequently Asked Questions

What is the IUPAC name of 2-[1,1,2,2,3,3-hexakis(trideuteriomethyl)inden-5-yl]-N,N-diphenylaniline?
The IUPAC name of 2-[1,1,2,2,3,3-hexakis(trideuteriomethyl)inden-5-yl]-N,N-diphenylaniline (CID 154592827) is 2-[1,1,2,2,3,3-hexakis(trideuteriomethyl)inden-5-yl]-N,N-diphenylaniline.
What is the SMILES notation for 2-[1,1,2,2,3,3-hexakis(trideuteriomethyl)inden-5-yl]-N,N-diphenylaniline?
The canonical SMILES for 2-[1,1,2,2,3,3-hexakis(trideuteriomethyl)inden-5-yl]-N,N-diphenylaniline is [2H]C([2H])([2H])C1(C([2H])([2H])[2H])c2ccc(-c3ccccc3N(c3ccccc3)c3ccccc3)cc2C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C1(C([2H])([2H])[2H])C([2H])([2H])[2H].
What is the InChIKey of 2-[1,1,2,2,3,3-hexakis(trideuteriomethyl)inden-5-yl]-N,N-diphenylaniline?
The InChIKey is JAOOSMCTBYHHLR-NBDUPMGQSA-N. The full InChI is InChI=1S/C33H35N/c1-31(2)28-22-21-24(23-29(28)32(3,4)33(31,5)6)27-19-13-14-20-30(27)34(25-15-9-7-10-16-25)26-17-11-8-12-18-26/h7-23H,1-6H3/i1D3,2D3,3D3,4D3,5D3,6D3.
What are the key properties of 2-[1,1,2,2,3,3-hexakis(trideuteriomethyl)inden-5-yl]-N,N-diphenylaniline?
2-[1,1,2,2,3,3-hexakis(trideuteriomethyl)inden-5-yl]-N,N-diphenylaniline has a molecular weight of 463.76 g/mol, XLogP of 9.42, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,1,2,2,3,3-hexakis(trideuteriomethyl)inden-5-yl]-N,N-diphenylaniline is sourced from PubChem (CID 154592827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).