N'-[(3E)-hexa-1,3,5-trien-3-yl]-4-[1-[4-methyl-4-(4-phenylquinazolin-2-yl)cyclohexa-1,5-dien-1-yl]cyclohexyl]-N-(1-phenylethylidene)benzenecarboximidamide

C48H46N4 — CID 145073473

IUPACN'-[(3E)-hexa-1,3,5-trien-3-yl]-4-[1-[4-methyl-4-(4-phenylquinazolin-2-yl)cyclohexa-1,5-dien-1-yl]cyclohexyl]-N-(1-phenylethylidene)benzenecarboximidamide
SMILESC=C/C=C(C=C)/N=C(/N=C(\C)c1ccccc1)c1ccc(C2(C3=CCC(C)(c4nc(-c5ccccc5)c5ccccc5n4)C=C3)CCCCC2)cc1
InChIInChI=1S/C48H46N4/c1-5-18-41(6-2)50-45(49-35(3)36-19-10-7-11-20-36)38-25-27-39(28-26-38)48(31-16-9-17-32-48)40-29-33-47(4,34-30-40)46-51-43-24-15-14-23-42(43)44(52-46)37-21-12-8-13-22-37/h5-8,10-15,18-30,33H,1-2,9,16-17,31-32,34H2,3-4H3/b41-18+,49-35+,50-45+
InChIKeySZLHIJYNTXIOGQ-QGSNLZKNSA-N
MW678.92 g/mol
LogP11.85
Rot. Bonds9

About N'-[(3E)-hexa-1,3,5-trien-3-yl]-4-[1-[4-methyl-4-(4-phenylquinazolin-2-yl)cyclohexa-1,5-dien-1-yl]cyclohexyl]-N-(1-phenylethylidene)benzenecarboximidamide

N'-[(3E)-hexa-1,3,5-trien-3-yl]-4-[1-[4-methyl-4-(4-phenylquinazolin-2-yl)cyclohexa-1,5-dien-1-yl]cyclohexyl]-N-(1-phenylethylidene)benzenecarboximidamide (PubChem CID 145073473) has the molecular formula C48H46N4 and a molecular weight of 678.92 g/mol. Its IUPAC name is N'-[(3E)-hexa-1,3,5-trien-3-yl]-4-[1-[4-methyl-4-(4-phenylquinazolin-2-yl)cyclohexa-1,5-dien-1-yl]cyclohexyl]-N-(1-phenylethylidene)benzenecarboximidamide.

Molecular Properties

Compound NameN'-[(3E)-hexa-1,3,5-trien-3-yl]-4-[1-[4-methyl-4-(4-phenylquinazolin-2-yl)cyclohexa-1,5-dien-1-yl]cyclohexyl]-N-(1-phenylethylidene)benzenecarboximidamide
PubChem CID145073473
Molecular FormulaC48H46N4
Molecular Weight678.92 g/mol
Exact Mass678.37
IUPAC NameN'-[(3E)-hexa-1,3,5-trien-3-yl]-4-[1-[4-methyl-4-(4-phenylquinazolin-2-yl)cyclohexa-1,5-dien-1-yl]cyclohexyl]-N-(1-phenylethylidene)benzenecarboximidamide
SMILESC=C/C=C(C=C)/N=C(/N=C(\C)c1ccccc1)c1ccc(C2(C3=CCC(C)(c4nc(-c5ccccc5)c5ccccc5n4)C=C3)CCCCC2)cc1
InChIInChI=1S/C48H46N4/c1-5-18-41(6-2)50-45(49-35(3)36-19-10-7-11-20-36)38-25-27-39(28-26-38)48(31-16-9-17-32-48)40-29-33-47(4,34-30-40)46-51-43-24-15-14-23-42(43)44(52-46)37-21-12-8-13-22-37/h5-8,10-15,18-30,33H,1-2,9,16-17,31-32,34H2,3-4H3/b41-18+,49-35+,50-45+
InChIKeySZLHIJYNTXIOGQ-QGSNLZKNSA-N
XLogP11.85
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.92
LogP ≤ 511.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N'-[(3E)-hexa-1,3,5-trien-3-yl]-4-[1-[4-methyl-4-(4-phenylquinazolin-2-yl)cyclohexa-1,5-dien-1-yl]cyclohexyl]-N-(1-phenylethylidene)benzenecarboximidamide with MolForge

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Related Compounds

N'-(1-cyclohexa-1,5-dien-1-ylethenyl)-4-phenyl-N-[1-[4-[1-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]cyclohexyl]phenyl]ethylidene]benzenecarboximidamide
CID 146384886
N-[1-(4-phenylphenyl)ethylidene]-N'-[1-[4-[1-[4-(3-phenylphenyl)phenyl]cyclohexyl]phenyl]ethenyl]cyclohexa-1,5-diene-1-carboximidamide
CID 146384812
N-[(Z)-1-[4-[1-[4-(2-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]cyclohexyl]phenyl]-3-phenylprop-1-enyl]-1-phenylethanimine
CID 146384889
N'-[1-[4-[1-[4-(4-cyclohexa-1,5-dien-1-ylphenyl)phenyl]cyclohexyl]phenyl]ethenyl]-N-(1-naphthalen-1-ylethylidene)cyclohexa-1,5-diene-1-carboximidamide
CID 146384821
2-[4-[1-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]cyclohexyl]phenyl]-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-[(3E)-hexa-1,3,5-trien-3-yl]pyrimidine
CID 146384950
4-[4-[1-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]cyclohexyl]phenyl]-2,6-dipyridin-2-ylpyridine;4-[4-[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]propan-2-yl]phenyl]-2,6-dipyridin-2-ylpyridine;4-(4-phenylphenyl)-2-[4-[1-[4-[4-(4-phenylphenyl)quinazolin-2-yl]phenyl]cyclohexyl]phenyl]quinazoline;2-phenyl-4-[4-[1-[4-(2-phenylquinazolin-4-yl)phenyl]cyclohexyl]phenyl]quinazoline;4-phenyl-2-[4-[4-[1-[4-[4-(4-phenylquinolin-2-yl)phenyl]phenyl]cyclohexyl]phenyl]phenyl]quinoline;4-pyridin-2-yl-2-[4-[1-[4-(4-pyridin-2-ylquinazolin-2-yl)phenyl]cyclohexyl]phenyl]quinazoline
CID 158963181
2-[4-ethenyl-3-[(Z)-prop-1-enyl]phenyl]-4-[4-[1-[4-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]cyclohexyl]phenyl]-6-phenyl-1,3,5-triazine
CID 146384829
2-[4-ethenyl-3-[(Z)-prop-1-enyl]phenyl]-4-[4-[1-[4-(3-naphthalen-1-ylphenyl)phenyl]cyclohexyl]phenyl]-6-phenyl-1,3,5-triazine
CID 146384801
2-(1-tert-butyl-3-methylpiperidin-3-yl)-4-phenylquinazoline
CID 91608320
2-[4-ethenyl-3-[(Z)-prop-1-enyl]phenyl]-4-[4-[1-(4-naphthalen-2-ylphenyl)cyclohexyl]phenyl]-6-phenyl-1,3,5-triazine
CID 146384808
2,4-diphenyl-6-[4-[1-(4-pyridin-2-ylphenyl)cyclohexyl]phenyl]-1,3,5-triazine
CID 130392322
4-cyclohexa-1,5-dien-1-yl-2-[4-[1-[4-(3,4-dihydronaphthalen-1-yl)phenyl]cyclohexyl]phenyl]-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyrimidine
CID 146384735

Frequently Asked Questions

What is the IUPAC name of N'-[(3E)-hexa-1,3,5-trien-3-yl]-4-[1-[4-methyl-4-(4-phenylquinazolin-2-yl)cyclohexa-1,5-dien-1-yl]cyclohexyl]-N-(1-phenylethylidene)benzenecarboximidamide?
The IUPAC name of N'-[(3E)-hexa-1,3,5-trien-3-yl]-4-[1-[4-methyl-4-(4-phenylquinazolin-2-yl)cyclohexa-1,5-dien-1-yl]cyclohexyl]-N-(1-phenylethylidene)benzenecarboximidamide (CID 145073473) is N'-[(3E)-hexa-1,3,5-trien-3-yl]-4-[1-[4-methyl-4-(4-phenylquinazolin-2-yl)cyclohexa-1,5-dien-1-yl]cyclohexyl]-N-(1-phenylethylidene)benzenecarboximidamide.
What is the SMILES notation for N'-[(3E)-hexa-1,3,5-trien-3-yl]-4-[1-[4-methyl-4-(4-phenylquinazolin-2-yl)cyclohexa-1,5-dien-1-yl]cyclohexyl]-N-(1-phenylethylidene)benzenecarboximidamide?
The canonical SMILES for N'-[(3E)-hexa-1,3,5-trien-3-yl]-4-[1-[4-methyl-4-(4-phenylquinazolin-2-yl)cyclohexa-1,5-dien-1-yl]cyclohexyl]-N-(1-phenylethylidene)benzenecarboximidamide is C=C/C=C(C=C)/N=C(/N=C(\C)c1ccccc1)c1ccc(C2(C3=CCC(C)(c4nc(-c5ccccc5)c5ccccc5n4)C=C3)CCCCC2)cc1.
What is the InChIKey of N'-[(3E)-hexa-1,3,5-trien-3-yl]-4-[1-[4-methyl-4-(4-phenylquinazolin-2-yl)cyclohexa-1,5-dien-1-yl]cyclohexyl]-N-(1-phenylethylidene)benzenecarboximidamide?
The InChIKey is SZLHIJYNTXIOGQ-QGSNLZKNSA-N. The full InChI is InChI=1S/C48H46N4/c1-5-18-41(6-2)50-45(49-35(3)36-19-10-7-11-20-36)38-25-27-39(28-26-38)48(31-16-9-17-32-48)40-29-33-47(4,34-30-40)46-51-43-24-15-14-23-42(43)44(52-46)37-21-12-8-13-22-37/h5-8,10-15,18-30,33H,1-2,9,16-17,31-32,34H2,3-4H3/b41-18+,49-35+,50-45+.
What are the key properties of N'-[(3E)-hexa-1,3,5-trien-3-yl]-4-[1-[4-methyl-4-(4-phenylquinazolin-2-yl)cyclohexa-1,5-dien-1-yl]cyclohexyl]-N-(1-phenylethylidene)benzenecarboximidamide?
N'-[(3E)-hexa-1,3,5-trien-3-yl]-4-[1-[4-methyl-4-(4-phenylquinazolin-2-yl)cyclohexa-1,5-dien-1-yl]cyclohexyl]-N-(1-phenylethylidene)benzenecarboximidamide has a molecular weight of 678.92 g/mol, XLogP of 11.85, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3E)-hexa-1,3,5-trien-3-yl]-4-[1-[4-methyl-4-(4-phenylquinazolin-2-yl)cyclohexa-1,5-dien-1-yl]cyclohexyl]-N-(1-phenylethylidene)benzenecarboximidamide is sourced from PubChem (CID 145073473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).