2-[4-[4-(N-tert-butyl-4-methoxyanilino)-N-(3-tert-butylphenyl)anilino]phenyl]acetaldehyde

C35H40N2O2 — CID 134426039

IUPAC2-[4-[4-(N-tert-butyl-4-methoxyanilino)-N-(3-tert-butylphenyl)anilino]phenyl]acetaldehyde
SMILESCOc1ccc(N(c2ccc(N(c3ccc(CC=O)cc3)c3cccc(C(C)(C)C)c3)cc2)C(C)(C)C)cc1
InChIInChI=1S/C35H40N2O2/c1-34(2,3)27-9-8-10-32(25-27)36(28-13-11-26(12-14-28)23-24-38)29-15-17-30(18-16-29)37(35(4,5)6)31-19-21-33(39-7)22-20-31/h8-22,24-25H,23H2,1-7H3
InChIKeyRXZOVLUIGJYTFA-UHFFFAOYSA-N
MW520.72 g/mol
LogP9.14
Rot. Bonds8

About 2-[4-[4-(N-tert-butyl-4-methoxyanilino)-N-(3-tert-butylphenyl)anilino]phenyl]acetaldehyde

2-[4-[4-(N-tert-butyl-4-methoxyanilino)-N-(3-tert-butylphenyl)anilino]phenyl]acetaldehyde (PubChem CID 134426039) has the molecular formula C35H40N2O2 and a molecular weight of 520.72 g/mol. Its IUPAC name is 2-[4-[4-(N-tert-butyl-4-methoxyanilino)-N-(3-tert-butylphenyl)anilino]phenyl]acetaldehyde.

Molecular Properties

Compound Name2-[4-[4-(N-tert-butyl-4-methoxyanilino)-N-(3-tert-butylphenyl)anilino]phenyl]acetaldehyde
PubChem CID134426039
Molecular FormulaC35H40N2O2
Molecular Weight520.72 g/mol
Exact Mass520.31
IUPAC Name2-[4-[4-(N-tert-butyl-4-methoxyanilino)-N-(3-tert-butylphenyl)anilino]phenyl]acetaldehyde
SMILESCOc1ccc(N(c2ccc(N(c3ccc(CC=O)cc3)c3cccc(C(C)(C)C)c3)cc2)C(C)(C)C)cc1
InChIInChI=1S/C35H40N2O2/c1-34(2,3)27-9-8-10-32(25-27)36(28-13-11-26(12-14-28)23-24-38)29-15-17-30(18-16-29)37(35(4,5)6)31-19-21-33(39-7)22-20-31/h8-22,24-25H,23H2,1-7H3
InChIKeyRXZOVLUIGJYTFA-UHFFFAOYSA-N
XLogP9.14
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.72
LogP ≤ 59.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(N-tert-butyl-4-methoxyanilino)-N-(3-tert-butylphenyl)anilino]phenyl]acetaldehyde?
The IUPAC name of 2-[4-[4-(N-tert-butyl-4-methoxyanilino)-N-(3-tert-butylphenyl)anilino]phenyl]acetaldehyde (CID 134426039) is 2-[4-[4-(N-tert-butyl-4-methoxyanilino)-N-(3-tert-butylphenyl)anilino]phenyl]acetaldehyde.
What is the SMILES notation for 2-[4-[4-(N-tert-butyl-4-methoxyanilino)-N-(3-tert-butylphenyl)anilino]phenyl]acetaldehyde?
The canonical SMILES for 2-[4-[4-(N-tert-butyl-4-methoxyanilino)-N-(3-tert-butylphenyl)anilino]phenyl]acetaldehyde is COc1ccc(N(c2ccc(N(c3ccc(CC=O)cc3)c3cccc(C(C)(C)C)c3)cc2)C(C)(C)C)cc1.
What is the InChIKey of 2-[4-[4-(N-tert-butyl-4-methoxyanilino)-N-(3-tert-butylphenyl)anilino]phenyl]acetaldehyde?
The InChIKey is RXZOVLUIGJYTFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N2O2/c1-34(2,3)27-9-8-10-32(25-27)36(28-13-11-26(12-14-28)23-24-38)29-15-17-30(18-16-29)37(35(4,5)6)31-19-21-33(39-7)22-20-31/h8-22,24-25H,23H2,1-7H3.
What are the key properties of 2-[4-[4-(N-tert-butyl-4-methoxyanilino)-N-(3-tert-butylphenyl)anilino]phenyl]acetaldehyde?
2-[4-[4-(N-tert-butyl-4-methoxyanilino)-N-(3-tert-butylphenyl)anilino]phenyl]acetaldehyde has a molecular weight of 520.72 g/mol, XLogP of 9.14, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(N-tert-butyl-4-methoxyanilino)-N-(3-tert-butylphenyl)anilino]phenyl]acetaldehyde is sourced from PubChem (CID 134426039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).