4-[[1,3-bis(4-methoxyphenyl)-5,6-dimethylisoindol-2-yl]iminomethyl]-N,N-bis(4-methoxyphenyl)aniline

C45H41N3O4 — CID 58391718

IUPAC4-[[1,3-bis(4-methoxyphenyl)-5,6-dimethylisoindol-2-yl]iminomethyl]-N,N-bis(4-methoxyphenyl)aniline
SMILESCOc1ccc(-c2c3cc(C)c(C)cc3c(-c3ccc(OC)cc3)n2N=Cc2ccc(N(c3ccc(OC)cc3)c3ccc(OC)cc3)cc2)cc1
InChIInChI=1S/C45H41N3O4/c1-30-27-42-43(28-31(30)2)45(34-11-21-39(50-4)22-12-34)48(44(42)33-9-19-38(49-3)20-10-33)46-29-32-7-13-35(14-8-32)47(36-15-23-40(51-5)24-16-36)37-17-25-41(52-6)26-18-37/h7-29H,1-6H3
InChIKeyLWZKDILMZRYOGR-UHFFFAOYSA-N
MW687.84 g/mol
LogP10.98
Rot. Bonds11

About 4-[[1,3-bis(4-methoxyphenyl)-5,6-dimethylisoindol-2-yl]iminomethyl]-N,N-bis(4-methoxyphenyl)aniline

4-[[1,3-bis(4-methoxyphenyl)-5,6-dimethylisoindol-2-yl]iminomethyl]-N,N-bis(4-methoxyphenyl)aniline (PubChem CID 58391718) has the molecular formula C45H41N3O4 and a molecular weight of 687.84 g/mol. Its IUPAC name is 4-[[1,3-bis(4-methoxyphenyl)-5,6-dimethylisoindol-2-yl]iminomethyl]-N,N-bis(4-methoxyphenyl)aniline.

Molecular Properties

Compound Name4-[[1,3-bis(4-methoxyphenyl)-5,6-dimethylisoindol-2-yl]iminomethyl]-N,N-bis(4-methoxyphenyl)aniline
PubChem CID58391718
Molecular FormulaC45H41N3O4
Molecular Weight687.84 g/mol
Exact Mass687.31
IUPAC Name4-[[1,3-bis(4-methoxyphenyl)-5,6-dimethylisoindol-2-yl]iminomethyl]-N,N-bis(4-methoxyphenyl)aniline
SMILESCOc1ccc(-c2c3cc(C)c(C)cc3c(-c3ccc(OC)cc3)n2N=Cc2ccc(N(c3ccc(OC)cc3)c3ccc(OC)cc3)cc2)cc1
InChIInChI=1S/C45H41N3O4/c1-30-27-42-43(28-31(30)2)45(34-11-21-39(50-4)22-12-34)48(44(42)33-9-19-38(49-3)20-10-33)46-29-32-7-13-35(14-8-32)47(36-15-23-40(51-5)24-16-36)37-17-25-41(52-6)26-18-37/h7-29H,1-6H3
InChIKeyLWZKDILMZRYOGR-UHFFFAOYSA-N
XLogP10.98
TPSA57.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.84
LogP ≤ 510.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[1,3-bis(4-methoxyphenyl)-5,6-dimethylisoindol-2-yl]iminomethyl]-N,N-bis(4-methoxyphenyl)aniline?
The IUPAC name of 4-[[1,3-bis(4-methoxyphenyl)-5,6-dimethylisoindol-2-yl]iminomethyl]-N,N-bis(4-methoxyphenyl)aniline (CID 58391718) is 4-[[1,3-bis(4-methoxyphenyl)-5,6-dimethylisoindol-2-yl]iminomethyl]-N,N-bis(4-methoxyphenyl)aniline.
What is the SMILES notation for 4-[[1,3-bis(4-methoxyphenyl)-5,6-dimethylisoindol-2-yl]iminomethyl]-N,N-bis(4-methoxyphenyl)aniline?
The canonical SMILES for 4-[[1,3-bis(4-methoxyphenyl)-5,6-dimethylisoindol-2-yl]iminomethyl]-N,N-bis(4-methoxyphenyl)aniline is COc1ccc(-c2c3cc(C)c(C)cc3c(-c3ccc(OC)cc3)n2N=Cc2ccc(N(c3ccc(OC)cc3)c3ccc(OC)cc3)cc2)cc1.
What is the InChIKey of 4-[[1,3-bis(4-methoxyphenyl)-5,6-dimethylisoindol-2-yl]iminomethyl]-N,N-bis(4-methoxyphenyl)aniline?
The InChIKey is LWZKDILMZRYOGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H41N3O4/c1-30-27-42-43(28-31(30)2)45(34-11-21-39(50-4)22-12-34)48(44(42)33-9-19-38(49-3)20-10-33)46-29-32-7-13-35(14-8-32)47(36-15-23-40(51-5)24-16-36)37-17-25-41(52-6)26-18-37/h7-29H,1-6H3.
What are the key properties of 4-[[1,3-bis(4-methoxyphenyl)-5,6-dimethylisoindol-2-yl]iminomethyl]-N,N-bis(4-methoxyphenyl)aniline?
4-[[1,3-bis(4-methoxyphenyl)-5,6-dimethylisoindol-2-yl]iminomethyl]-N,N-bis(4-methoxyphenyl)aniline has a molecular weight of 687.84 g/mol, XLogP of 10.98, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1,3-bis(4-methoxyphenyl)-5,6-dimethylisoindol-2-yl]iminomethyl]-N,N-bis(4-methoxyphenyl)aniline is sourced from PubChem (CID 58391718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).