3-[[5,6-bis(3,3-dimethylbut-1-ynyl)-3-methoxyisoindol-1-ylidene]amino]-5,6-bis(3,3-dimethylbut-1-ynyl)isoindol-1-imine

C41H44N4O — CID 134871565

IUPAC3-[[5,6-bis(3,3-dimethylbut-1-ynyl)-3-methoxyisoindol-1-ylidene]amino]-5,6-bis(3,3-dimethylbut-1-ynyl)isoindol-1-imine
SMILES[H]/N=C1\N=C(/N=C2\N=C(OC)c3cc(C#CC(C)(C)C)c(C#CC(C)(C)C)cc32)c2cc(C#CC(C)(C)C)c(C#CC(C)(C)C)cc21
InChIInChI=1S/C41H44N4O/c1-38(2,3)18-14-26-22-30-31(23-27(26)15-19-39(4,5)6)35(43-34(30)42)44-36-32-24-28(16-20-40(7,8)9)29(17-21-41(10,11)12)25-33(32)37(45-36)46-13/h22-25,42H,1-13H3/b42-34-,44-36-
InChIKeyILDPNQFGAZFUGH-QRJMTNRESA-N
MW608.83 g/mol
LogP8.22
Rot. Bonds

About 3-[[5,6-bis(3,3-dimethylbut-1-ynyl)-3-methoxyisoindol-1-ylidene]amino]-5,6-bis(3,3-dimethylbut-1-ynyl)isoindol-1-imine

3-[[5,6-bis(3,3-dimethylbut-1-ynyl)-3-methoxyisoindol-1-ylidene]amino]-5,6-bis(3,3-dimethylbut-1-ynyl)isoindol-1-imine (PubChem CID 134871565) has the molecular formula C41H44N4O and a molecular weight of 608.83 g/mol. Its IUPAC name is 3-[[5,6-bis(3,3-dimethylbut-1-ynyl)-3-methoxyisoindol-1-ylidene]amino]-5,6-bis(3,3-dimethylbut-1-ynyl)isoindol-1-imine.

Molecular Properties

Compound Name3-[[5,6-bis(3,3-dimethylbut-1-ynyl)-3-methoxyisoindol-1-ylidene]amino]-5,6-bis(3,3-dimethylbut-1-ynyl)isoindol-1-imine
PubChem CID134871565
Molecular FormulaC41H44N4O
Molecular Weight608.83 g/mol
Exact Mass608.35
IUPAC Name3-[[5,6-bis(3,3-dimethylbut-1-ynyl)-3-methoxyisoindol-1-ylidene]amino]-5,6-bis(3,3-dimethylbut-1-ynyl)isoindol-1-imine
SMILES[H]/N=C1\N=C(/N=C2\N=C(OC)c3cc(C#CC(C)(C)C)c(C#CC(C)(C)C)cc32)c2cc(C#CC(C)(C)C)c(C#CC(C)(C)C)cc21
InChIInChI=1S/C41H44N4O/c1-38(2,3)18-14-26-22-30-31(23-27(26)15-19-39(4,5)6)35(43-34(30)42)44-36-32-24-28(16-20-40(7,8)9)29(17-21-41(10,11)12)25-33(32)37(45-36)46-13/h22-25,42H,1-13H3/b42-34-,44-36-
InChIKeyILDPNQFGAZFUGH-QRJMTNRESA-N
XLogP8.22
TPSA70.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.83
LogP ≤ 58.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[[5,6-bis(3,3-dimethylbut-1-ynyl)-3-methoxyisoindol-1-ylidene]amino]-5,6-bis(3,3-dimethylbut-1-ynyl)isoindol-1-imine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-Imino-5,6-bis(octoxymethyl)isoindol-1-amine
CID 86163181
[3-[(3-Methoxyisoindol-1-ylidene)amino]isoindol-1-ylidene]azanide
CID 101540746
Lithium [3-[[5,6-bis(3,3-dimethylbut-1-ynyl)-3-methoxyisoindol-1-ylidene]amino]-5,6-bis(3,3-dimethylbut-1-ynyl)isoindol-1-ylidene]azanide
CID 134871564
3-Imino-4,7-bis(4-phenylmethoxybutyl)isoindol-1-amine
CID 153557308
3-[(3-Methoxyisoindol-1-ylidene)amino]isoindol-1-imine
CID 11044596
3,5-Dimethoxypyrrolo[3,4-f]isoindole-1,7-diimine
CID 23995174
3-Methyl-4-(phenylmethoxymethyl)benzenecarboximidamide
CID 114483697
3-Methyl-4-(3-phenylpropoxymethyl)benzenecarboximidamide
CID 114483781
3-[(3-Butoxyisoindol-1-ylidene)amino]isoindol-1-imine
CID 177390914
3-[(3-Ethoxyisoindol-1-ylidene)amino]isoindol-1-imine
CID 177503912
3-[(3-Propoxyisoindol-1-ylidene)amino]isoindol-1-imine
CID 177530010
3-[(1-Methoxybenzo[f]isoindol-3-ylidene)amino]benzo[f]isoindol-1-imine
CID 177616190

Frequently Asked Questions

What is the IUPAC name of 3-[[5,6-bis(3,3-dimethylbut-1-ynyl)-3-methoxyisoindol-1-ylidene]amino]-5,6-bis(3,3-dimethylbut-1-ynyl)isoindol-1-imine?
The IUPAC name of 3-[[5,6-bis(3,3-dimethylbut-1-ynyl)-3-methoxyisoindol-1-ylidene]amino]-5,6-bis(3,3-dimethylbut-1-ynyl)isoindol-1-imine (CID 134871565) is 3-[[5,6-bis(3,3-dimethylbut-1-ynyl)-3-methoxyisoindol-1-ylidene]amino]-5,6-bis(3,3-dimethylbut-1-ynyl)isoindol-1-imine.
What is the SMILES notation for 3-[[5,6-bis(3,3-dimethylbut-1-ynyl)-3-methoxyisoindol-1-ylidene]amino]-5,6-bis(3,3-dimethylbut-1-ynyl)isoindol-1-imine?
The canonical SMILES for 3-[[5,6-bis(3,3-dimethylbut-1-ynyl)-3-methoxyisoindol-1-ylidene]amino]-5,6-bis(3,3-dimethylbut-1-ynyl)isoindol-1-imine is [H]/N=C1\N=C(/N=C2\N=C(OC)c3cc(C#CC(C)(C)C)c(C#CC(C)(C)C)cc32)c2cc(C#CC(C)(C)C)c(C#CC(C)(C)C)cc21.
What is the InChIKey of 3-[[5,6-bis(3,3-dimethylbut-1-ynyl)-3-methoxyisoindol-1-ylidene]amino]-5,6-bis(3,3-dimethylbut-1-ynyl)isoindol-1-imine?
The InChIKey is ILDPNQFGAZFUGH-QRJMTNRESA-N. The full InChI is InChI=1S/C41H44N4O/c1-38(2,3)18-14-26-22-30-31(23-27(26)15-19-39(4,5)6)35(43-34(30)42)44-36-32-24-28(16-20-40(7,8)9)29(17-21-41(10,11)12)25-33(32)37(45-36)46-13/h22-25,42H,1-13H3/b42-34-,44-36-.
What are the key properties of 3-[[5,6-bis(3,3-dimethylbut-1-ynyl)-3-methoxyisoindol-1-ylidene]amino]-5,6-bis(3,3-dimethylbut-1-ynyl)isoindol-1-imine?
3-[[5,6-bis(3,3-dimethylbut-1-ynyl)-3-methoxyisoindol-1-ylidene]amino]-5,6-bis(3,3-dimethylbut-1-ynyl)isoindol-1-imine has a molecular weight of 608.83 g/mol, XLogP of 8.22, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5,6-bis(3,3-dimethylbut-1-ynyl)-3-methoxyisoindol-1-ylidene]amino]-5,6-bis(3,3-dimethylbut-1-ynyl)isoindol-1-imine is sourced from PubChem (CID 134871565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).