4-(4-tert-butylphenyl)-N-[(2E,4E)-5-(4-tert-butylphenyl)hepta-2,4,6-trienylidene]-N'-[(3Z)-2-methylidene-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexa-3,5-dienimidoyl]benzenecarboximidamide

C47H56BN3O2 — CID 58412093

IUPAC4-(4-tert-butylphenyl)-N-[(2E,4E)-5-(4-tert-butylphenyl)hepta-2,4,6-trienylidene]-N'-[(3Z)-2-methylidene-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexa-3,5-dienimidoyl]benzenecarboximidamide
SMILES[H]/N=C(/N=C(/N=C/C=C/C=C(\C=C)c1ccc(C(C)(C)C)cc1)c1ccc(-c2ccc(C(C)(C)C)cc2)cc1)C(=C)/C=C\C(=C)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C47H56BN3O2/c1-14-35(36-24-28-40(29-25-36)44(4,5)6)17-15-16-32-50-43(39-22-20-37(21-23-39)38-26-30-41(31-27-38)45(7,8)9)51-42(49)33(2)18-19-34(3)48-52-46(10,11)47(12,13)53-48/h14-32,49H,1-3H2,4-13H3/b16-15+,19-18-,35-17+,49-42+,50-32+,51-43+
InChIKeyGRYXKERWQPXVPE-YPKVENGHSA-N
MW705.80 g/mol
LogP11.87
Rot. Bonds10

About 4-(4-tert-butylphenyl)-N-[(2E,4E)-5-(4-tert-butylphenyl)hepta-2,4,6-trienylidene]-N'-[(3Z)-2-methylidene-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexa-3,5-dienimidoyl]benzenecarboximidamide

4-(4-tert-butylphenyl)-N-[(2E,4E)-5-(4-tert-butylphenyl)hepta-2,4,6-trienylidene]-N'-[(3Z)-2-methylidene-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexa-3,5-dienimidoyl]benzenecarboximidamide (PubChem CID 58412093) has the molecular formula C47H56BN3O2 and a molecular weight of 705.80 g/mol. Its IUPAC name is 4-(4-tert-butylphenyl)-N-[(2E,4E)-5-(4-tert-butylphenyl)hepta-2,4,6-trienylidene]-N'-[(3Z)-2-methylidene-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexa-3,5-dienimidoyl]benzenecarboximidamide.

Molecular Properties

Compound Name4-(4-tert-butylphenyl)-N-[(2E,4E)-5-(4-tert-butylphenyl)hepta-2,4,6-trienylidene]-N'-[(3Z)-2-methylidene-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexa-3,5-dienimidoyl]benzenecarboximidamide
PubChem CID58412093
Molecular FormulaC47H56BN3O2
Molecular Weight705.80 g/mol
Exact Mass705.45
IUPAC Name4-(4-tert-butylphenyl)-N-[(2E,4E)-5-(4-tert-butylphenyl)hepta-2,4,6-trienylidene]-N'-[(3Z)-2-methylidene-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexa-3,5-dienimidoyl]benzenecarboximidamide
SMILES[H]/N=C(/N=C(/N=C/C=C/C=C(\C=C)c1ccc(C(C)(C)C)cc1)c1ccc(-c2ccc(C(C)(C)C)cc2)cc1)C(=C)/C=C\C(=C)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C47H56BN3O2/c1-14-35(36-24-28-40(29-25-36)44(4,5)6)17-15-16-32-50-43(39-22-20-37(21-23-39)38-26-30-41(31-27-38)45(7,8)9)51-42(49)33(2)18-19-34(3)48-52-46(10,11)47(12,13)53-48/h14-32,49H,1-3H2,4-13H3/b16-15+,19-18-,35-17+,49-42+,50-32+,51-43+
InChIKeyGRYXKERWQPXVPE-YPKVENGHSA-N
XLogP11.87
TPSA67.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.80
LogP ≤ 511.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenyl)-N-[(2E,4E)-5-(4-tert-butylphenyl)hepta-2,4,6-trienylidene]-N'-[(3Z)-2-methylidene-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexa-3,5-dienimidoyl]benzenecarboximidamide?
The IUPAC name of 4-(4-tert-butylphenyl)-N-[(2E,4E)-5-(4-tert-butylphenyl)hepta-2,4,6-trienylidene]-N'-[(3Z)-2-methylidene-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexa-3,5-dienimidoyl]benzenecarboximidamide (CID 58412093) is 4-(4-tert-butylphenyl)-N-[(2E,4E)-5-(4-tert-butylphenyl)hepta-2,4,6-trienylidene]-N'-[(3Z)-2-methylidene-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexa-3,5-dienimidoyl]benzenecarboximidamide.
What is the SMILES notation for 4-(4-tert-butylphenyl)-N-[(2E,4E)-5-(4-tert-butylphenyl)hepta-2,4,6-trienylidene]-N'-[(3Z)-2-methylidene-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexa-3,5-dienimidoyl]benzenecarboximidamide?
The canonical SMILES for 4-(4-tert-butylphenyl)-N-[(2E,4E)-5-(4-tert-butylphenyl)hepta-2,4,6-trienylidene]-N'-[(3Z)-2-methylidene-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexa-3,5-dienimidoyl]benzenecarboximidamide is [H]/N=C(/N=C(/N=C/C=C/C=C(\C=C)c1ccc(C(C)(C)C)cc1)c1ccc(-c2ccc(C(C)(C)C)cc2)cc1)C(=C)/C=C\C(=C)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 4-(4-tert-butylphenyl)-N-[(2E,4E)-5-(4-tert-butylphenyl)hepta-2,4,6-trienylidene]-N'-[(3Z)-2-methylidene-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexa-3,5-dienimidoyl]benzenecarboximidamide?
The InChIKey is GRYXKERWQPXVPE-YPKVENGHSA-N. The full InChI is InChI=1S/C47H56BN3O2/c1-14-35(36-24-28-40(29-25-36)44(4,5)6)17-15-16-32-50-43(39-22-20-37(21-23-39)38-26-30-41(31-27-38)45(7,8)9)51-42(49)33(2)18-19-34(3)48-52-46(10,11)47(12,13)53-48/h14-32,49H,1-3H2,4-13H3/b16-15+,19-18-,35-17+,49-42+,50-32+,51-43+.
What are the key properties of 4-(4-tert-butylphenyl)-N-[(2E,4E)-5-(4-tert-butylphenyl)hepta-2,4,6-trienylidene]-N'-[(3Z)-2-methylidene-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexa-3,5-dienimidoyl]benzenecarboximidamide?
4-(4-tert-butylphenyl)-N-[(2E,4E)-5-(4-tert-butylphenyl)hepta-2,4,6-trienylidene]-N'-[(3Z)-2-methylidene-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexa-3,5-dienimidoyl]benzenecarboximidamide has a molecular weight of 705.80 g/mol, XLogP of 11.87, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenyl)-N-[(2E,4E)-5-(4-tert-butylphenyl)hepta-2,4,6-trienylidene]-N'-[(3Z)-2-methylidene-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexa-3,5-dienimidoyl]benzenecarboximidamide is sourced from PubChem (CID 58412093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).