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

C47H56BN3O2 — CID 123642777

IUPACN-[(3Z)-1-amino-2-methylidene-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexa-3,5-dienylidene]-4-(4-tert-butylphenyl)-N'-[(4E)-5-(4-tert-butylphenyl)hepta-1,2,4,6-tetraenyl]benzenecarboximidamide
SMILESC=C/C(=C\C=C=C/N=C(\N=C(/N)C(=C)/C=C\C(=C)B1OC(C)(C)C(C)(C)O1)c1ccc(-c2ccc(C(C)(C)C)cc2)cc1)c1ccc(C(C)(C)C)cc1
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/h14-15,17-32H,1-3H2,4-13H3,(H2,49,50,51)/b19-18-,35-17+
InChIKeyLMASAAXRIMYFRM-QANTWJBOSA-N
MW705.80 g/mol
LogP11.29
Rot. Bonds10

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

N-[(3Z)-1-amino-2-methylidene-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexa-3,5-dienylidene]-4-(4-tert-butylphenyl)-N'-[(4E)-5-(4-tert-butylphenyl)hepta-1,2,4,6-tetraenyl]benzenecarboximidamide (PubChem CID 123642777) has the molecular formula C47H56BN3O2 and a molecular weight of 705.80 g/mol. Its IUPAC name is N-[(3Z)-1-amino-2-methylidene-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexa-3,5-dienylidene]-4-(4-tert-butylphenyl)-N'-[(4E)-5-(4-tert-butylphenyl)hepta-1,2,4,6-tetraenyl]benzenecarboximidamide.

Molecular Properties

Compound NameN-[(3Z)-1-amino-2-methylidene-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexa-3,5-dienylidene]-4-(4-tert-butylphenyl)-N'-[(4E)-5-(4-tert-butylphenyl)hepta-1,2,4,6-tetraenyl]benzenecarboximidamide
PubChem CID123642777
Molecular FormulaC47H56BN3O2
Molecular Weight705.80 g/mol
Exact Mass705.45
IUPAC NameN-[(3Z)-1-amino-2-methylidene-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexa-3,5-dienylidene]-4-(4-tert-butylphenyl)-N'-[(4E)-5-(4-tert-butylphenyl)hepta-1,2,4,6-tetraenyl]benzenecarboximidamide
SMILESC=C/C(=C\C=C=C/N=C(\N=C(/N)C(=C)/C=C\C(=C)B1OC(C)(C)C(C)(C)O1)c1ccc(-c2ccc(C(C)(C)C)cc2)cc1)c1ccc(C(C)(C)C)cc1
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/h14-15,17-32H,1-3H2,4-13H3,(H2,49,50,51)/b19-18-,35-17+
InChIKeyLMASAAXRIMYFRM-QANTWJBOSA-N
XLogP11.29
TPSA69.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.80
LogP ≤ 511.29
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 N-[(3Z)-1-amino-2-methylidene-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexa-3,5-dienylidene]-4-(4-tert-butylphenyl)-N'-[(4E)-5-(4-tert-butylphenyl)hepta-1,2,4,6-tetraenyl]benzenecarboximidamide?
The IUPAC name of N-[(3Z)-1-amino-2-methylidene-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexa-3,5-dienylidene]-4-(4-tert-butylphenyl)-N'-[(4E)-5-(4-tert-butylphenyl)hepta-1,2,4,6-tetraenyl]benzenecarboximidamide (CID 123642777) is N-[(3Z)-1-amino-2-methylidene-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexa-3,5-dienylidene]-4-(4-tert-butylphenyl)-N'-[(4E)-5-(4-tert-butylphenyl)hepta-1,2,4,6-tetraenyl]benzenecarboximidamide.
What is the SMILES notation for N-[(3Z)-1-amino-2-methylidene-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexa-3,5-dienylidene]-4-(4-tert-butylphenyl)-N'-[(4E)-5-(4-tert-butylphenyl)hepta-1,2,4,6-tetraenyl]benzenecarboximidamide?
The canonical SMILES for N-[(3Z)-1-amino-2-methylidene-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexa-3,5-dienylidene]-4-(4-tert-butylphenyl)-N'-[(4E)-5-(4-tert-butylphenyl)hepta-1,2,4,6-tetraenyl]benzenecarboximidamide is C=C/C(=C\C=C=C/N=C(\N=C(/N)C(=C)/C=C\C(=C)B1OC(C)(C)C(C)(C)O1)c1ccc(-c2ccc(C(C)(C)C)cc2)cc1)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of N-[(3Z)-1-amino-2-methylidene-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexa-3,5-dienylidene]-4-(4-tert-butylphenyl)-N'-[(4E)-5-(4-tert-butylphenyl)hepta-1,2,4,6-tetraenyl]benzenecarboximidamide?
The InChIKey is LMASAAXRIMYFRM-QANTWJBOSA-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/h14-15,17-32H,1-3H2,4-13H3,(H2,49,50,51)/b19-18-,35-17+.
What are the key properties of N-[(3Z)-1-amino-2-methylidene-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexa-3,5-dienylidene]-4-(4-tert-butylphenyl)-N'-[(4E)-5-(4-tert-butylphenyl)hepta-1,2,4,6-tetraenyl]benzenecarboximidamide?
N-[(3Z)-1-amino-2-methylidene-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexa-3,5-dienylidene]-4-(4-tert-butylphenyl)-N'-[(4E)-5-(4-tert-butylphenyl)hepta-1,2,4,6-tetraenyl]benzenecarboximidamide has a molecular weight of 705.80 g/mol, XLogP of 11.29, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3Z)-1-amino-2-methylidene-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexa-3,5-dienylidene]-4-(4-tert-butylphenyl)-N'-[(4E)-5-(4-tert-butylphenyl)hepta-1,2,4,6-tetraenyl]benzenecarboximidamide is sourced from PubChem (CID 123642777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).