N'-[(Z)-1,3-bis[3-(3-pyridin-3-ylphenyl)phenyl]prop-1-enyl]-N-methylidenebenzenecarboximidamide

C45H34N4 — CID 145018488

IUPACN'-[(Z)-1,3-bis[3-(3-pyridin-3-ylphenyl)phenyl]prop-1-enyl]-N-methylidenebenzenecarboximidamide
SMILESC=N/C(=N\C(=C/Cc1cccc(-c2cccc(-c3cccnc3)c2)c1)c1cccc(-c2cccc(-c3cccnc3)c2)c1)c1ccccc1
InChIInChI=1S/C45H34N4/c1-46-45(34-12-3-2-4-13-34)49-44(41-20-8-17-38(30-41)37-16-7-19-40(29-37)43-22-10-26-48-32-43)24-23-33-11-5-14-35(27-33)36-15-6-18-39(28-36)42-21-9-25-47-31-42/h2-22,24-32H,1,23H2/b44-24-,49-45-
InChIKeyGKHIYUFOXGPVRC-OHDNBUNYSA-N
MW630.80 g/mol
LogP10.88
Rot. Bonds9

About N'-[(Z)-1,3-bis[3-(3-pyridin-3-ylphenyl)phenyl]prop-1-enyl]-N-methylidenebenzenecarboximidamide

N'-[(Z)-1,3-bis[3-(3-pyridin-3-ylphenyl)phenyl]prop-1-enyl]-N-methylidenebenzenecarboximidamide (PubChem CID 145018488) has the molecular formula C45H34N4 and a molecular weight of 630.80 g/mol. Its IUPAC name is N'-[(Z)-1,3-bis[3-(3-pyridin-3-ylphenyl)phenyl]prop-1-enyl]-N-methylidenebenzenecarboximidamide.

Molecular Properties

Compound NameN'-[(Z)-1,3-bis[3-(3-pyridin-3-ylphenyl)phenyl]prop-1-enyl]-N-methylidenebenzenecarboximidamide
PubChem CID145018488
Molecular FormulaC45H34N4
Molecular Weight630.80 g/mol
Exact Mass630.28
IUPAC NameN'-[(Z)-1,3-bis[3-(3-pyridin-3-ylphenyl)phenyl]prop-1-enyl]-N-methylidenebenzenecarboximidamide
SMILESC=N/C(=N\C(=C/Cc1cccc(-c2cccc(-c3cccnc3)c2)c1)c1cccc(-c2cccc(-c3cccnc3)c2)c1)c1ccccc1
InChIInChI=1S/C45H34N4/c1-46-45(34-12-3-2-4-13-34)49-44(41-20-8-17-38(30-41)37-16-7-19-40(29-37)43-22-10-26-48-32-43)24-23-33-11-5-14-35(27-33)36-15-6-18-39(28-36)42-21-9-25-47-31-42/h2-22,24-32H,1,23H2/b44-24-,49-45-
InChIKeyGKHIYUFOXGPVRC-OHDNBUNYSA-N
XLogP10.88
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.80
LogP ≤ 510.88
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'}

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Related Compounds

N'-benzyl-N-[(methylideneamino)-phenylmethylidene]-3-[3-(3-methylphenyl)phenyl]benzenecarboximidamide
CID 142293920
benzene;3-[3-[3-(3,5-dipyridin-3-ylphenyl)phenyl]-5-pyridin-3-ylphenyl]pyridine
CID 158338475
3-pyridin-3-ylbenzoic acid
CID 2795575
3-[3-[3-phenyl-5-[3-[3-[3-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]-5-pyridin-3-ylphenyl]pyridine
CID 126704951
3-[3-[3-[3-phenyl-5-[3-[3-(5-pyridin-3-yl-3-pyridinyl)phenyl]phenyl]phenyl]phenyl]phenyl]-5-pyridin-3-ylpyridine
CID 155116854
3-pyridin-3-ylbenzamide;hydrochloride
CID 175813431
3-(3-buta-1,3-dien-2-ylphenyl)pyridine;ethane
CID 143898131
3-phenyl-N'-(pyridin-3-ylmethyldiazenyl)benzenecarboximidamide
CID 174087200
3-(3,5-diphenylphenyl)pyridine
CID 141411458
N-[(1Z,3E)-1-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-4-pyridin-3-ylpenta-1,3-dienyl]methanimine
CID 166789044
3-(3-propylphenyl)pyridine
CID 69055272
3-[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]pyridine;propane
CID 144612655

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-1,3-bis[3-(3-pyridin-3-ylphenyl)phenyl]prop-1-enyl]-N-methylidenebenzenecarboximidamide?
The IUPAC name of N'-[(Z)-1,3-bis[3-(3-pyridin-3-ylphenyl)phenyl]prop-1-enyl]-N-methylidenebenzenecarboximidamide (CID 145018488) is N'-[(Z)-1,3-bis[3-(3-pyridin-3-ylphenyl)phenyl]prop-1-enyl]-N-methylidenebenzenecarboximidamide.
What is the SMILES notation for N'-[(Z)-1,3-bis[3-(3-pyridin-3-ylphenyl)phenyl]prop-1-enyl]-N-methylidenebenzenecarboximidamide?
The canonical SMILES for N'-[(Z)-1,3-bis[3-(3-pyridin-3-ylphenyl)phenyl]prop-1-enyl]-N-methylidenebenzenecarboximidamide is C=N/C(=N\C(=C/Cc1cccc(-c2cccc(-c3cccnc3)c2)c1)c1cccc(-c2cccc(-c3cccnc3)c2)c1)c1ccccc1.
What is the InChIKey of N'-[(Z)-1,3-bis[3-(3-pyridin-3-ylphenyl)phenyl]prop-1-enyl]-N-methylidenebenzenecarboximidamide?
The InChIKey is GKHIYUFOXGPVRC-OHDNBUNYSA-N. The full InChI is InChI=1S/C45H34N4/c1-46-45(34-12-3-2-4-13-34)49-44(41-20-8-17-38(30-41)37-16-7-19-40(29-37)43-22-10-26-48-32-43)24-23-33-11-5-14-35(27-33)36-15-6-18-39(28-36)42-21-9-25-47-31-42/h2-22,24-32H,1,23H2/b44-24-,49-45-.
What are the key properties of N'-[(Z)-1,3-bis[3-(3-pyridin-3-ylphenyl)phenyl]prop-1-enyl]-N-methylidenebenzenecarboximidamide?
N'-[(Z)-1,3-bis[3-(3-pyridin-3-ylphenyl)phenyl]prop-1-enyl]-N-methylidenebenzenecarboximidamide has a molecular weight of 630.80 g/mol, XLogP of 10.88, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-1,3-bis[3-(3-pyridin-3-ylphenyl)phenyl]prop-1-enyl]-N-methylidenebenzenecarboximidamide is sourced from PubChem (CID 145018488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).