4-[4-(4-ethynylphenyl)-2,6-dimethylphenyl]-N,N-bis(4-methoxyphenyl)-3,5-dimethylaniline

C38H35NO2 — CID 102101116

IUPAC4-[4-(4-ethynylphenyl)-2,6-dimethylphenyl]-N,N-bis(4-methoxyphenyl)-3,5-dimethylaniline
SMILESC#Cc1ccc(-c2cc(C)c(-c3c(C)cc(N(c4ccc(OC)cc4)c4ccc(OC)cc4)cc3C)c(C)c2)cc1
InChIInChI=1S/C38H35NO2/c1-8-29-9-11-30(12-10-29)31-21-25(2)37(26(3)22-31)38-27(4)23-34(24-28(38)5)39(32-13-17-35(40-6)18-14-32)33-15-19-36(41-7)20-16-33/h1,9-24H,2-7H3
InChIKeyBVSHUODYLVSJFP-UHFFFAOYSA-N
MW537.70 g/mol
LogP9.72
Rot. Bonds7

About 4-[4-(4-ethynylphenyl)-2,6-dimethylphenyl]-N,N-bis(4-methoxyphenyl)-3,5-dimethylaniline

4-[4-(4-ethynylphenyl)-2,6-dimethylphenyl]-N,N-bis(4-methoxyphenyl)-3,5-dimethylaniline (PubChem CID 102101116) has the molecular formula C38H35NO2 and a molecular weight of 537.70 g/mol. Its IUPAC name is 4-[4-(4-ethynylphenyl)-2,6-dimethylphenyl]-N,N-bis(4-methoxyphenyl)-3,5-dimethylaniline.

Molecular Properties

Compound Name4-[4-(4-ethynylphenyl)-2,6-dimethylphenyl]-N,N-bis(4-methoxyphenyl)-3,5-dimethylaniline
PubChem CID102101116
Molecular FormulaC38H35NO2
Molecular Weight537.70 g/mol
Exact Mass537.27
IUPAC Name4-[4-(4-ethynylphenyl)-2,6-dimethylphenyl]-N,N-bis(4-methoxyphenyl)-3,5-dimethylaniline
SMILESC#Cc1ccc(-c2cc(C)c(-c3c(C)cc(N(c4ccc(OC)cc4)c4ccc(OC)cc4)cc3C)c(C)c2)cc1
InChIInChI=1S/C38H35NO2/c1-8-29-9-11-30(12-10-29)31-21-25(2)37(26(3)22-31)38-27(4)23-34(24-28(38)5)39(32-13-17-35(40-6)18-14-32)33-15-19-36(41-7)20-16-33/h1,9-24H,2-7H3
InChIKeyBVSHUODYLVSJFP-UHFFFAOYSA-N
XLogP9.72
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.70
LogP ≤ 59.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-ethynylphenyl)-2,6-dimethylphenyl]-N,N-bis(4-methoxyphenyl)-3,5-dimethylaniline?
The IUPAC name of 4-[4-(4-ethynylphenyl)-2,6-dimethylphenyl]-N,N-bis(4-methoxyphenyl)-3,5-dimethylaniline (CID 102101116) is 4-[4-(4-ethynylphenyl)-2,6-dimethylphenyl]-N,N-bis(4-methoxyphenyl)-3,5-dimethylaniline.
What is the SMILES notation for 4-[4-(4-ethynylphenyl)-2,6-dimethylphenyl]-N,N-bis(4-methoxyphenyl)-3,5-dimethylaniline?
The canonical SMILES for 4-[4-(4-ethynylphenyl)-2,6-dimethylphenyl]-N,N-bis(4-methoxyphenyl)-3,5-dimethylaniline is C#Cc1ccc(-c2cc(C)c(-c3c(C)cc(N(c4ccc(OC)cc4)c4ccc(OC)cc4)cc3C)c(C)c2)cc1.
What is the InChIKey of 4-[4-(4-ethynylphenyl)-2,6-dimethylphenyl]-N,N-bis(4-methoxyphenyl)-3,5-dimethylaniline?
The InChIKey is BVSHUODYLVSJFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35NO2/c1-8-29-9-11-30(12-10-29)31-21-25(2)37(26(3)22-31)38-27(4)23-34(24-28(38)5)39(32-13-17-35(40-6)18-14-32)33-15-19-36(41-7)20-16-33/h1,9-24H,2-7H3.
What are the key properties of 4-[4-(4-ethynylphenyl)-2,6-dimethylphenyl]-N,N-bis(4-methoxyphenyl)-3,5-dimethylaniline?
4-[4-(4-ethynylphenyl)-2,6-dimethylphenyl]-N,N-bis(4-methoxyphenyl)-3,5-dimethylaniline has a molecular weight of 537.70 g/mol, XLogP of 9.72, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-ethynylphenyl)-2,6-dimethylphenyl]-N,N-bis(4-methoxyphenyl)-3,5-dimethylaniline is sourced from PubChem (CID 102101116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).