4-[bis[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]methyl]-N,N-diethyl-3-methylaniline

C52H53N3 — CID 91746104

IUPAC4-[bis[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]methyl]-N,N-diethyl-3-methylaniline
SMILESCCN(CC)c1ccc(C(c2ccc(N(c3ccc(C)cc3)c3ccc(C)cc3)cc2)c2ccc(N(c3ccc(C)cc3)c3ccc(C)cc3)cc2)c(C)c1
InChIInChI=1S/C52H53N3/c1-8-53(9-2)50-34-35-51(41(7)36-50)52(42-18-30-48(31-19-42)54(44-22-10-37(3)11-23-44)45-24-12-38(4)13-25-45)43-20-32-49(33-21-43)55(46-26-14-39(5)15-27-46)47-28-16-40(6)17-29-47/h10-36,52H,8-9H2,1-7H3
InChIKeyONYDVPCBWQDIDF-UHFFFAOYSA-N
MW720.02 g/mol
LogP14.19
Rot. Bonds12

About 4-[bis[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]methyl]-N,N-diethyl-3-methylaniline

4-[bis[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]methyl]-N,N-diethyl-3-methylaniline (PubChem CID 91746104) has the molecular formula C52H53N3 and a molecular weight of 720.02 g/mol. Its IUPAC name is 4-[bis[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]methyl]-N,N-diethyl-3-methylaniline.

Molecular Properties

Compound Name4-[bis[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]methyl]-N,N-diethyl-3-methylaniline
PubChem CID91746104
Molecular FormulaC52H53N3
Molecular Weight720.02 g/mol
Exact Mass719.42
IUPAC Name4-[bis[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]methyl]-N,N-diethyl-3-methylaniline
SMILESCCN(CC)c1ccc(C(c2ccc(N(c3ccc(C)cc3)c3ccc(C)cc3)cc2)c2ccc(N(c3ccc(C)cc3)c3ccc(C)cc3)cc2)c(C)c1
InChIInChI=1S/C52H53N3/c1-8-53(9-2)50-34-35-51(41(7)36-50)52(42-18-30-48(31-19-42)54(44-22-10-37(3)11-23-44)45-24-12-38(4)13-25-45)43-20-32-49(33-21-43)55(46-26-14-39(5)15-27-46)47-28-16-40(6)17-29-47/h10-36,52H,8-9H2,1-7H3
InChIKeyONYDVPCBWQDIDF-UHFFFAOYSA-N
XLogP14.19
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.02
LogP ≤ 514.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[bis[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]methyl]-N,N-diethyl-3-methylaniline?
The IUPAC name of 4-[bis[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]methyl]-N,N-diethyl-3-methylaniline (CID 91746104) is 4-[bis[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]methyl]-N,N-diethyl-3-methylaniline.
What is the SMILES notation for 4-[bis[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]methyl]-N,N-diethyl-3-methylaniline?
The canonical SMILES for 4-[bis[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]methyl]-N,N-diethyl-3-methylaniline is CCN(CC)c1ccc(C(c2ccc(N(c3ccc(C)cc3)c3ccc(C)cc3)cc2)c2ccc(N(c3ccc(C)cc3)c3ccc(C)cc3)cc2)c(C)c1.
What is the InChIKey of 4-[bis[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]methyl]-N,N-diethyl-3-methylaniline?
The InChIKey is ONYDVPCBWQDIDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H53N3/c1-8-53(9-2)50-34-35-51(41(7)36-50)52(42-18-30-48(31-19-42)54(44-22-10-37(3)11-23-44)45-24-12-38(4)13-25-45)43-20-32-49(33-21-43)55(46-26-14-39(5)15-27-46)47-28-16-40(6)17-29-47/h10-36,52H,8-9H2,1-7H3.
What are the key properties of 4-[bis[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]methyl]-N,N-diethyl-3-methylaniline?
4-[bis[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]methyl]-N,N-diethyl-3-methylaniline has a molecular weight of 720.02 g/mol, XLogP of 14.19, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]methyl]-N,N-diethyl-3-methylaniline is sourced from PubChem (CID 91746104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).