N-[4-(4-tert-butylphenyl)phenyl]-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)aniline

C34H31N — CID 162698416

IUPACN-[4-(4-tert-butylphenyl)phenyl]-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)aniline
SMILES[2H]c1c([2H])c([2H])c(-c2cc(Nc3ccc(-c4ccc(C(C)(C)C)cc4)cc3)cc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2)c([2H])c1[2H]
InChIInChI=1S/C34H31N/c1-34(2,3)31-18-14-27(15-19-31)28-16-20-32(21-17-28)35-33-23-29(25-10-6-4-7-11-25)22-30(24-33)26-12-8-5-9-13-26/h4-24,35H,1-3H3/i4D,5D,6D,7D,8D,9D,10D,11D,12D,13D
InChIKeyIURQFCZVZYOVIG-MIPJZDBJSA-N
MW463.69 g/mol
LogP9.73
Rot. Bonds5

About N-[4-(4-tert-butylphenyl)phenyl]-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)aniline

N-[4-(4-tert-butylphenyl)phenyl]-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)aniline (PubChem CID 162698416) has the molecular formula C34H31N and a molecular weight of 463.69 g/mol. Its IUPAC name is N-[4-(4-tert-butylphenyl)phenyl]-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)aniline.

Molecular Properties

Compound NameN-[4-(4-tert-butylphenyl)phenyl]-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)aniline
PubChem CID162698416
Molecular FormulaC34H31N
Molecular Weight463.69 g/mol
Exact Mass463.31
IUPAC NameN-[4-(4-tert-butylphenyl)phenyl]-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)aniline
SMILES[2H]c1c([2H])c([2H])c(-c2cc(Nc3ccc(-c4ccc(C(C)(C)C)cc4)cc3)cc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2)c([2H])c1[2H]
InChIInChI=1S/C34H31N/c1-34(2,3)31-18-14-27(15-19-31)28-16-20-32(21-17-28)35-33-23-29(25-10-6-4-7-11-25)22-30(24-33)26-12-8-5-9-13-26/h4-24,35H,1-3H3/i4D,5D,6D,7D,8D,9D,10D,11D,12D,13D
InChIKeyIURQFCZVZYOVIG-MIPJZDBJSA-N
XLogP9.73
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.69
LogP ≤ 59.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze N-[4-(4-tert-butylphenyl)phenyl]-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4,6-bis[4-(4-tert-butylanilino)phenyl]-1,3,5-triazin-2-yl]-N-(4-tert-butylphenyl)aniline
CID 163749792
4-(3-dibenzofuran-2-ylphenyl)-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline
CID 129086279
4-tert-butyl-N-(4-chlorophenyl)aniline
CID 15533800
1,2,3,4,5-pentadeuterio-6-(2,5-ditert-butylphenyl)benzene
CID 166010763
1-N,3-N-bis(4-tert-butylphenyl)-2-chloro-5-phenylbenzene-1,3-diamine
CID 155425008
1-tert-butyl-4-(3-deuteriophenyl)benzene
CID 157318473
1,3-bis(4-tert-butylphenyl)-5-(trifluoromethyl)benzene
CID 91806032
4-N-(4-tert-butylphenyl)benzene-1,2,4-triamine
CID 106750291
N-[4-[4-[2,2-bis(4-tert-butylphenyl)-1-isocyanoethyl]phenyl]phenyl]-4-phenylaniline
CID 155655785
4-tert-butyl-N-(4-tert-butylphenyl)-2,6-dimethylaniline
CID 146643062
N-tert-butyl-N-(4-tert-butylphenyl)-2,3,4,5,6-pentadeuterioaniline
CID 162698540
5-tert-butyl-N-(3-tert-butylphenyl)-2-deuterioaniline
CID 165344146

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-tert-butylphenyl)phenyl]-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)aniline?
The IUPAC name of N-[4-(4-tert-butylphenyl)phenyl]-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)aniline (CID 162698416) is N-[4-(4-tert-butylphenyl)phenyl]-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)aniline.
What is the SMILES notation for N-[4-(4-tert-butylphenyl)phenyl]-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)aniline?
The canonical SMILES for N-[4-(4-tert-butylphenyl)phenyl]-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)aniline is [2H]c1c([2H])c([2H])c(-c2cc(Nc3ccc(-c4ccc(C(C)(C)C)cc4)cc3)cc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2)c([2H])c1[2H].
What is the InChIKey of N-[4-(4-tert-butylphenyl)phenyl]-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)aniline?
The InChIKey is IURQFCZVZYOVIG-MIPJZDBJSA-N. The full InChI is InChI=1S/C34H31N/c1-34(2,3)31-18-14-27(15-19-31)28-16-20-32(21-17-28)35-33-23-29(25-10-6-4-7-11-25)22-30(24-33)26-12-8-5-9-13-26/h4-24,35H,1-3H3/i4D,5D,6D,7D,8D,9D,10D,11D,12D,13D.
What are the key properties of N-[4-(4-tert-butylphenyl)phenyl]-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)aniline?
N-[4-(4-tert-butylphenyl)phenyl]-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)aniline has a molecular weight of 463.69 g/mol, XLogP of 9.73, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-tert-butylphenyl)phenyl]-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)aniline is sourced from PubChem (CID 162698416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).