4-[[4-(dimethylamino)phenyl]-[[4-(dimethylamino)phenyl]-[4-(dimethylamino)-2-phenylphenyl]methyl]sulfonylmethyl]-N,N-dimethyl-3-phenylaniline

C46H50N4O2S — CID 70469106

IUPAC4-[[4-(dimethylamino)phenyl]-[[4-(dimethylamino)phenyl]-[4-(dimethylamino)-2-phenylphenyl]methyl]sulfonylmethyl]-N,N-dimethyl-3-phenylaniline
SMILESCN(C)c1ccc(C(c2ccc(N(C)C)cc2-c2ccccc2)S(=O)(=O)C(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2-c2ccccc2)cc1
InChIInChI=1S/C46H50N4O2S/c1-47(2)37-23-19-35(20-24-37)45(41-29-27-39(49(5)6)31-43(41)33-15-11-9-12-16-33)53(51,52)46(36-21-25-38(26-22-36)48(3)4)42-30-28-40(50(7)8)32-44(42)34-17-13-10-14-18-34/h9-32,45-46H,1-8H3
InChIKeyARNDDYZLWDCJIO-UHFFFAOYSA-N
MW723.00 g/mol
LogP9.58
Rot. Bonds12

About 4-[[4-(dimethylamino)phenyl]-[[4-(dimethylamino)phenyl]-[4-(dimethylamino)-2-phenylphenyl]methyl]sulfonylmethyl]-N,N-dimethyl-3-phenylaniline

4-[[4-(dimethylamino)phenyl]-[[4-(dimethylamino)phenyl]-[4-(dimethylamino)-2-phenylphenyl]methyl]sulfonylmethyl]-N,N-dimethyl-3-phenylaniline (PubChem CID 70469106) has the molecular formula C46H50N4O2S and a molecular weight of 723.00 g/mol. Its IUPAC name is 4-[[4-(dimethylamino)phenyl]-[[4-(dimethylamino)phenyl]-[4-(dimethylamino)-2-phenylphenyl]methyl]sulfonylmethyl]-N,N-dimethyl-3-phenylaniline.

Molecular Properties

Compound Name4-[[4-(dimethylamino)phenyl]-[[4-(dimethylamino)phenyl]-[4-(dimethylamino)-2-phenylphenyl]methyl]sulfonylmethyl]-N,N-dimethyl-3-phenylaniline
PubChem CID70469106
Molecular FormulaC46H50N4O2S
Molecular Weight723.00 g/mol
Exact Mass722.37
IUPAC Name4-[[4-(dimethylamino)phenyl]-[[4-(dimethylamino)phenyl]-[4-(dimethylamino)-2-phenylphenyl]methyl]sulfonylmethyl]-N,N-dimethyl-3-phenylaniline
SMILESCN(C)c1ccc(C(c2ccc(N(C)C)cc2-c2ccccc2)S(=O)(=O)C(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2-c2ccccc2)cc1
InChIInChI=1S/C46H50N4O2S/c1-47(2)37-23-19-35(20-24-37)45(41-29-27-39(49(5)6)31-43(41)33-15-11-9-12-16-33)53(51,52)46(36-21-25-38(26-22-36)48(3)4)42-30-28-40(50(7)8)32-44(42)34-17-13-10-14-18-34/h9-32,45-46H,1-8H3
InChIKeyARNDDYZLWDCJIO-UHFFFAOYSA-N
XLogP9.58
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.00
LogP ≤ 59.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}

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Related Compounds

4-N,4-N-dimethyl-2-phenylbenzene-1,4-diamine
CID 18371357
5-(dimethylamino)-2-[4-(dimethylamino)phenyl]benzenesulfonic acid
CID 154409585
5-(dimethylamino)-2-[(S)-[4-(dimethylamino)phenyl]-hydroxymethyl]benzenesulfonic acid
CID 124635156
N,N-dimethyl-4-phenyl-3-pyridin-2-ylaniline
CID 139252241
2-[bis[4-(dimethylamino)phenyl]methyl]-5-(dimethylamino)benzoic acid;ethane
CID 143579320
4-(dimethylamino)benzaldehyde;4-phenylbenzaldehyde
CID 19981020
4-[[4-(dimethylamino)phenyl]-(4-methylphenyl)sulfonylmethyl]-N,N,3-triethylaniline
CID 139636963
N,N-dimethylaniline
CID 70392672
4-[[[4-(dimethylamino)phenyl]-phenylmethoxy]-phenylmethyl]-N,N-dimethylaniline
CID 102127317
5-[methylsulfonyl(phenyl)methyl]-2-phenylbenzonitrile
CID 174262740
7-(dimethylamino)-3-phenylchromen-2-one
CID 10611726
N,N-dimethyl-3-phenyl-4-(2,3,4-trimethylcyclopenta-1,3-dien-1-yl)aniline
CID 141067030

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(dimethylamino)phenyl]-[[4-(dimethylamino)phenyl]-[4-(dimethylamino)-2-phenylphenyl]methyl]sulfonylmethyl]-N,N-dimethyl-3-phenylaniline?
The IUPAC name of 4-[[4-(dimethylamino)phenyl]-[[4-(dimethylamino)phenyl]-[4-(dimethylamino)-2-phenylphenyl]methyl]sulfonylmethyl]-N,N-dimethyl-3-phenylaniline (CID 70469106) is 4-[[4-(dimethylamino)phenyl]-[[4-(dimethylamino)phenyl]-[4-(dimethylamino)-2-phenylphenyl]methyl]sulfonylmethyl]-N,N-dimethyl-3-phenylaniline.
What is the SMILES notation for 4-[[4-(dimethylamino)phenyl]-[[4-(dimethylamino)phenyl]-[4-(dimethylamino)-2-phenylphenyl]methyl]sulfonylmethyl]-N,N-dimethyl-3-phenylaniline?
The canonical SMILES for 4-[[4-(dimethylamino)phenyl]-[[4-(dimethylamino)phenyl]-[4-(dimethylamino)-2-phenylphenyl]methyl]sulfonylmethyl]-N,N-dimethyl-3-phenylaniline is CN(C)c1ccc(C(c2ccc(N(C)C)cc2-c2ccccc2)S(=O)(=O)C(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2-c2ccccc2)cc1.
What is the InChIKey of 4-[[4-(dimethylamino)phenyl]-[[4-(dimethylamino)phenyl]-[4-(dimethylamino)-2-phenylphenyl]methyl]sulfonylmethyl]-N,N-dimethyl-3-phenylaniline?
The InChIKey is ARNDDYZLWDCJIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H50N4O2S/c1-47(2)37-23-19-35(20-24-37)45(41-29-27-39(49(5)6)31-43(41)33-15-11-9-12-16-33)53(51,52)46(36-21-25-38(26-22-36)48(3)4)42-30-28-40(50(7)8)32-44(42)34-17-13-10-14-18-34/h9-32,45-46H,1-8H3.
What are the key properties of 4-[[4-(dimethylamino)phenyl]-[[4-(dimethylamino)phenyl]-[4-(dimethylamino)-2-phenylphenyl]methyl]sulfonylmethyl]-N,N-dimethyl-3-phenylaniline?
4-[[4-(dimethylamino)phenyl]-[[4-(dimethylamino)phenyl]-[4-(dimethylamino)-2-phenylphenyl]methyl]sulfonylmethyl]-N,N-dimethyl-3-phenylaniline has a molecular weight of 723.00 g/mol, XLogP of 9.58, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(dimethylamino)phenyl]-[[4-(dimethylamino)phenyl]-[4-(dimethylamino)-2-phenylphenyl]methyl]sulfonylmethyl]-N,N-dimethyl-3-phenylaniline is sourced from PubChem (CID 70469106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).