4-bromo-N-(4-bromo-2-methylphenyl)-N-[4-[1,1,2,2,3,3-hexakis(trideuteriomethyl)inden-5-yl]phenyl]-2-methylaniline

C35H37Br2N — CID 154592954

IUPAC4-bromo-N-(4-bromo-2-methylphenyl)-N-[4-[1,1,2,2,3,3-hexakis(trideuteriomethyl)inden-5-yl]phenyl]-2-methylaniline
SMILES[2H]C([2H])([2H])C1(C([2H])([2H])[2H])c2ccc(-c3ccc(N(c4ccc(Br)cc4C)c4ccc(Br)cc4C)cc3)cc2C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C1(C([2H])([2H])[2H])C([2H])([2H])[2H]
InChIInChI=1S/C35H37Br2N/c1-22-19-26(36)12-17-31(22)38(32-18-13-27(37)20-23(32)2)28-14-9-24(10-15-28)25-11-16-29-30(21-25)34(5,6)35(7,8)33(29,3)4/h9-21H,1-8H3/i3D3,4D3,5D3,6D3,7D3,8D3
InChIKeyNGCMIBGBWQECOC-KJWDNGDUSA-N
MW649.61 g/mol
LogP11.56
Rot. Bonds10

About 4-bromo-N-(4-bromo-2-methylphenyl)-N-[4-[1,1,2,2,3,3-hexakis(trideuteriomethyl)inden-5-yl]phenyl]-2-methylaniline

4-bromo-N-(4-bromo-2-methylphenyl)-N-[4-[1,1,2,2,3,3-hexakis(trideuteriomethyl)inden-5-yl]phenyl]-2-methylaniline (PubChem CID 154592954) has the molecular formula C35H37Br2N and a molecular weight of 649.61 g/mol. Its IUPAC name is 4-bromo-N-(4-bromo-2-methylphenyl)-N-[4-[1,1,2,2,3,3-hexakis(trideuteriomethyl)inden-5-yl]phenyl]-2-methylaniline.

Molecular Properties

Compound Name4-bromo-N-(4-bromo-2-methylphenyl)-N-[4-[1,1,2,2,3,3-hexakis(trideuteriomethyl)inden-5-yl]phenyl]-2-methylaniline
PubChem CID154592954
Molecular FormulaC35H37Br2N
Molecular Weight649.61 g/mol
Exact Mass647.24
IUPAC Name4-bromo-N-(4-bromo-2-methylphenyl)-N-[4-[1,1,2,2,3,3-hexakis(trideuteriomethyl)inden-5-yl]phenyl]-2-methylaniline
SMILES[2H]C([2H])([2H])C1(C([2H])([2H])[2H])c2ccc(-c3ccc(N(c4ccc(Br)cc4C)c4ccc(Br)cc4C)cc3)cc2C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C1(C([2H])([2H])[2H])C([2H])([2H])[2H]
InChIInChI=1S/C35H37Br2N/c1-22-19-26(36)12-17-31(22)38(32-18-13-27(37)20-23(32)2)28-14-9-24(10-15-28)25-11-16-29-30(21-25)34(5,6)35(7,8)33(29,3)4/h9-21H,1-8H3/i3D3,4D3,5D3,6D3,7D3,8D3
InChIKeyNGCMIBGBWQECOC-KJWDNGDUSA-N
XLogP11.56
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.61
LogP ≤ 511.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-[1,1,2,2,3,3-hexakis(trideuteriomethyl)inden-5-yl]-N,N-diphenylaniline
CID 154592827
2-methyl-4-phenyl-N,N-bis(4-phenylphenyl)aniline
CID 90277832
2-methyl-4-[3-methyl-4-(4-methyl-N-(4-phenylphenyl)anilino)phenyl]-N,N-bis(4-methylphenyl)aniline
CID 71277286
3-(1,1,2,2,3,3-hexamethylinden-5-yl)-4-methyl-N,N-diphenylaniline
CID 142500857
2-methyl-N-(2-methylphenyl)-N-[4-(1,1,3,3-tetrafluoro-2-benzofuran-5-yl)phenyl]aniline
CID 142500531
N,N-bis(4-bromophenyl)-3-(2,2-difluoro-1,1,3,3-tetramethylinden-5-yl)aniline
CID 142500772
N-[4-(1,8-dimethyl-4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)phenyl]-2-methyl-N-(2-methylphenyl)aniline;N-[4-(1,8-dimethyl-4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)phenyl]-2-methyl-N-(2-methylphenyl)aniline;methane
CID 158552847
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
1,1,2,2,3,3-hexamethyl-N-[2-methyl-4-[9-[4-(N-phenylanilino)phenyl]carbazol-3-yl]phenyl]-N-phenylinden-5-amine
CID 145257422
1-N,6-N-bis(4-methylphenyl)-1-N,6-N-bis(2-methyl-4-phenylphenyl)pyrene-1,6-diamine
CID 129062606
N-[4-[4-[N-(2,4-dimethylphenyl)-4-[4-(N-(2,4-dimethylphenyl)-4-methylanilino)phenyl]anilino]phenyl]phenyl]-N,2,4-trimethylaniline
CID 23594446
N,2-dimethyl-4-[3-methyl-4-(N-(4-methylphenyl)anilino)phenyl]-N-phenylaniline
CID 58038455

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(4-bromo-2-methylphenyl)-N-[4-[1,1,2,2,3,3-hexakis(trideuteriomethyl)inden-5-yl]phenyl]-2-methylaniline?
The IUPAC name of 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) is 4-bromo-N-(4-bromo-2-methylphenyl)-N-[4-[1,1,2,2,3,3-hexakis(trideuteriomethyl)inden-5-yl]phenyl]-2-methylaniline.
What is the SMILES notation for 4-bromo-N-(4-bromo-2-methylphenyl)-N-[4-[1,1,2,2,3,3-hexakis(trideuteriomethyl)inden-5-yl]phenyl]-2-methylaniline?
The canonical SMILES for 4-bromo-N-(4-bromo-2-methylphenyl)-N-[4-[1,1,2,2,3,3-hexakis(trideuteriomethyl)inden-5-yl]phenyl]-2-methylaniline is [2H]C([2H])([2H])C1(C([2H])([2H])[2H])c2ccc(-c3ccc(N(c4ccc(Br)cc4C)c4ccc(Br)cc4C)cc3)cc2C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C1(C([2H])([2H])[2H])C([2H])([2H])[2H].
What is the InChIKey of 4-bromo-N-(4-bromo-2-methylphenyl)-N-[4-[1,1,2,2,3,3-hexakis(trideuteriomethyl)inden-5-yl]phenyl]-2-methylaniline?
The InChIKey is NGCMIBGBWQECOC-KJWDNGDUSA-N. The full InChI is InChI=1S/C35H37Br2N/c1-22-19-26(36)12-17-31(22)38(32-18-13-27(37)20-23(32)2)28-14-9-24(10-15-28)25-11-16-29-30(21-25)34(5,6)35(7,8)33(29,3)4/h9-21H,1-8H3/i3D3,4D3,5D3,6D3,7D3,8D3.
What are the key properties of 4-bromo-N-(4-bromo-2-methylphenyl)-N-[4-[1,1,2,2,3,3-hexakis(trideuteriomethyl)inden-5-yl]phenyl]-2-methylaniline?
4-bromo-N-(4-bromo-2-methylphenyl)-N-[4-[1,1,2,2,3,3-hexakis(trideuteriomethyl)inden-5-yl]phenyl]-2-methylaniline has a molecular weight of 649.61 g/mol, XLogP of 11.56, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(4-bromo-2-methylphenyl)-N-[4-[1,1,2,2,3,3-hexakis(trideuteriomethyl)inden-5-yl]phenyl]-2-methylaniline is sourced from PubChem (CID 154592954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).