2,3,4-tris(3-methylphenyl)-6-phenoxyaniline

C33H29NO — CID 142731370

IUPAC2,3,4-tris(3-methylphenyl)-6-phenoxyaniline
SMILESCc1cccc(-c2cc(Oc3ccccc3)c(N)c(-c3cccc(C)c3)c2-c2cccc(C)c2)c1
InChIInChI=1S/C33H29NO/c1-22-10-7-13-25(18-22)29-21-30(35-28-16-5-4-6-17-28)33(34)32(27-15-9-12-24(3)20-27)31(29)26-14-8-11-23(2)19-26/h4-21H,34H2,1-3H3
InChIKeyACTNFAIMBBARGP-UHFFFAOYSA-N
MW455.60 g/mol
LogP8.99
Rot. Bonds5

About 2,3,4-tris(3-methylphenyl)-6-phenoxyaniline

2,3,4-tris(3-methylphenyl)-6-phenoxyaniline (PubChem CID 142731370) has the molecular formula C33H29NO and a molecular weight of 455.60 g/mol. Its IUPAC name is 2,3,4-tris(3-methylphenyl)-6-phenoxyaniline.

Molecular Properties

Compound Name2,3,4-tris(3-methylphenyl)-6-phenoxyaniline
PubChem CID142731370
Molecular FormulaC33H29NO
Molecular Weight455.60 g/mol
Exact Mass455.22
IUPAC Name2,3,4-tris(3-methylphenyl)-6-phenoxyaniline
SMILESCc1cccc(-c2cc(Oc3ccccc3)c(N)c(-c3cccc(C)c3)c2-c2cccc(C)c2)c1
InChIInChI=1S/C33H29NO/c1-22-10-7-13-25(18-22)29-21-30(35-28-16-5-4-6-17-28)33(34)32(27-15-9-12-24(3)20-27)31(29)26-14-8-11-23(2)19-26/h4-21H,34H2,1-3H3
InChIKeyACTNFAIMBBARGP-UHFFFAOYSA-N
XLogP8.99
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.60
LogP ≤ 58.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 2302295
CID 2302295
CID 67040
CID 67040
CID 132601173
CID 132601173
CID 113167
CID 113167
CID 172433000
CID 172433000
CID 631907
CID 631907
CID 102474135
CID 102474135
CID 10947443
CID 10947443
CID 10968563
CID 10968563
CID 15093543
CID 15093543
CID 20406512
CID 20406512
CID 22184044
CID 22184044

Frequently Asked Questions

What is the IUPAC name of 2,3,4-tris(3-methylphenyl)-6-phenoxyaniline?
The IUPAC name of 2,3,4-tris(3-methylphenyl)-6-phenoxyaniline (CID 142731370) is 2,3,4-tris(3-methylphenyl)-6-phenoxyaniline.
What is the SMILES notation for 2,3,4-tris(3-methylphenyl)-6-phenoxyaniline?
The canonical SMILES for 2,3,4-tris(3-methylphenyl)-6-phenoxyaniline is Cc1cccc(-c2cc(Oc3ccccc3)c(N)c(-c3cccc(C)c3)c2-c2cccc(C)c2)c1.
What is the InChIKey of 2,3,4-tris(3-methylphenyl)-6-phenoxyaniline?
The InChIKey is ACTNFAIMBBARGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29NO/c1-22-10-7-13-25(18-22)29-21-30(35-28-16-5-4-6-17-28)33(34)32(27-15-9-12-24(3)20-27)31(29)26-14-8-11-23(2)19-26/h4-21H,34H2,1-3H3.
What are the key properties of 2,3,4-tris(3-methylphenyl)-6-phenoxyaniline?
2,3,4-tris(3-methylphenyl)-6-phenoxyaniline has a molecular weight of 455.60 g/mol, XLogP of 8.99, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-tris(3-methylphenyl)-6-phenoxyaniline is sourced from PubChem (CID 142731370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).