4-[2,5-dihexyl-4-(2-methyl-4-phenylphenyl)phenyl]-3-methyl-N-[4-(4-propylphenyl)phenyl]aniline

C53H61N — CID 134560044

IUPAC4-[2,5-dihexyl-4-(2-methyl-4-phenylphenyl)phenyl]-3-methyl-N-[4-(4-propylphenyl)phenyl]aniline
SMILESCCCCCCc1cc(-c2ccc(-c3ccccc3)cc2C)c(CCCCCC)cc1-c1ccc(Nc2ccc(-c3ccc(CCC)cc3)cc2)cc1C
InChIInChI=1S/C53H61N/c1-6-9-11-14-21-46-38-53(47(22-15-12-10-7-2)37-52(46)50-33-29-45(35-39(50)4)42-19-16-13-17-20-42)51-34-32-49(36-40(51)5)54-48-30-27-44(28-31-48)43-25-23-41(18-8-3)24-26-43/h13,16-17,19-20,23-38,54H,6-12,14-15,18,21-22H2,1-5H3
InChIKeyWWQGWZJGHDXBSB-UHFFFAOYSA-N
MW712.08 g/mol
LogP15.91
Rot. Bonds18

About 4-[2,5-dihexyl-4-(2-methyl-4-phenylphenyl)phenyl]-3-methyl-N-[4-(4-propylphenyl)phenyl]aniline

4-[2,5-dihexyl-4-(2-methyl-4-phenylphenyl)phenyl]-3-methyl-N-[4-(4-propylphenyl)phenyl]aniline (PubChem CID 134560044) has the molecular formula C53H61N and a molecular weight of 712.08 g/mol. Its IUPAC name is 4-[2,5-dihexyl-4-(2-methyl-4-phenylphenyl)phenyl]-3-methyl-N-[4-(4-propylphenyl)phenyl]aniline.

Molecular Properties

Compound Name4-[2,5-dihexyl-4-(2-methyl-4-phenylphenyl)phenyl]-3-methyl-N-[4-(4-propylphenyl)phenyl]aniline
PubChem CID134560044
Molecular FormulaC53H61N
Molecular Weight712.08 g/mol
Exact Mass711.48
IUPAC Name4-[2,5-dihexyl-4-(2-methyl-4-phenylphenyl)phenyl]-3-methyl-N-[4-(4-propylphenyl)phenyl]aniline
SMILESCCCCCCc1cc(-c2ccc(-c3ccccc3)cc2C)c(CCCCCC)cc1-c1ccc(Nc2ccc(-c3ccc(CCC)cc3)cc2)cc1C
InChIInChI=1S/C53H61N/c1-6-9-11-14-21-46-38-53(47(22-15-12-10-7-2)37-52(46)50-33-29-45(35-39(50)4)42-19-16-13-17-20-42)51-34-32-49(36-40(51)5)54-48-30-27-44(28-31-48)43-25-23-41(18-8-3)24-26-43/h13,16-17,19-20,23-38,54H,6-12,14-15,18,21-22H2,1-5H3
InChIKeyWWQGWZJGHDXBSB-UHFFFAOYSA-N
XLogP15.91
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.08
LogP ≤ 515.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1,4-dihexyl-2,5-bis[4-(4-propylphenyl)phenyl]benzene;N-[4-[2,5-dihexyl-4-[2-methyl-4-[4-(4-methylphenyl)-N-(3-methyl-4-phenylphenyl)anilino]phenyl]phenyl]-3-methylphenyl]-3-methyl-N-[4-(4-methylphenyl)phenyl]-4-phenylaniline
CID 161089163
4-hexyl-N-[4-[4-(4-hexylanilino)phenyl]phenyl]aniline
CID 102049508
4-(4-butylphenyl)-1-[4-(4-butylphenyl)-2-methylphenyl]-2-propylbenzene
CID 159588973
1,4-dihexyl-2,5-bis[2-methyl-4-[[4-(3-methylphenyl)phenyl]-[4-(4-phenylphenyl)phenyl]methyl]phenyl]benzene
CID 161236469
3-methyl-4-[4-[2-methyl-4-[4-(4-methylphenyl)-N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino]phenyl]-2,5-dioctylphenyl]-N-[4-(4-methylphenyl)phenyl]-N-[4-[4-(N-phenylanilino)phenyl]phenyl]aniline
CID 177093097
4-(4-pentylphenyl)-N-[4-(4-pentylphenyl)phenyl]aniline
CID 70991869
4-(4-butylphenyl)-N-phenylaniline
CID 141426915
1-pentadecyl-4-phenylbenzene
CID 57166115
2-methyl-1-pentyl-4-[4-(4-pentylphenyl)phenyl]benzene
CID 173354909
1,3-bis[4-[2-[4-(4-hexylphenyl)phenyl]ethyl]phenyl]benzene
CID 58085049
4-methyl-N-(4-nonylphenyl)aniline
CID 71021938
1,3-bis[4-[2-(4-hexylphenyl)ethyl]phenyl]benzene
CID 58085021

Frequently Asked Questions

What is the IUPAC name of 4-[2,5-dihexyl-4-(2-methyl-4-phenylphenyl)phenyl]-3-methyl-N-[4-(4-propylphenyl)phenyl]aniline?
The IUPAC name of 4-[2,5-dihexyl-4-(2-methyl-4-phenylphenyl)phenyl]-3-methyl-N-[4-(4-propylphenyl)phenyl]aniline (CID 134560044) is 4-[2,5-dihexyl-4-(2-methyl-4-phenylphenyl)phenyl]-3-methyl-N-[4-(4-propylphenyl)phenyl]aniline.
What is the SMILES notation for 4-[2,5-dihexyl-4-(2-methyl-4-phenylphenyl)phenyl]-3-methyl-N-[4-(4-propylphenyl)phenyl]aniline?
The canonical SMILES for 4-[2,5-dihexyl-4-(2-methyl-4-phenylphenyl)phenyl]-3-methyl-N-[4-(4-propylphenyl)phenyl]aniline is CCCCCCc1cc(-c2ccc(-c3ccccc3)cc2C)c(CCCCCC)cc1-c1ccc(Nc2ccc(-c3ccc(CCC)cc3)cc2)cc1C.
What is the InChIKey of 4-[2,5-dihexyl-4-(2-methyl-4-phenylphenyl)phenyl]-3-methyl-N-[4-(4-propylphenyl)phenyl]aniline?
The InChIKey is WWQGWZJGHDXBSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H61N/c1-6-9-11-14-21-46-38-53(47(22-15-12-10-7-2)37-52(46)50-33-29-45(35-39(50)4)42-19-16-13-17-20-42)51-34-32-49(36-40(51)5)54-48-30-27-44(28-31-48)43-25-23-41(18-8-3)24-26-43/h13,16-17,19-20,23-38,54H,6-12,14-15,18,21-22H2,1-5H3.
What are the key properties of 4-[2,5-dihexyl-4-(2-methyl-4-phenylphenyl)phenyl]-3-methyl-N-[4-(4-propylphenyl)phenyl]aniline?
4-[2,5-dihexyl-4-(2-methyl-4-phenylphenyl)phenyl]-3-methyl-N-[4-(4-propylphenyl)phenyl]aniline has a molecular weight of 712.08 g/mol, XLogP of 15.91, 18 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,5-dihexyl-4-(2-methyl-4-phenylphenyl)phenyl]-3-methyl-N-[4-(4-propylphenyl)phenyl]aniline is sourced from PubChem (CID 134560044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).