azane;1-(4-ethenylphenyl)-2-[4-(4-methylphenyl)phenyl]-4-[(Z)-prop-1-enyl]benzene;methanimine;2-methylidenebut-3-en-1-imine

C36H39N3 — CID 142621941

IUPACazane;1-(4-ethenylphenyl)-2-[4-(4-methylphenyl)phenyl]-4-[(Z)-prop-1-enyl]benzene;methanimine;2-methylidenebut-3-en-1-imine
SMILESC=Cc1ccc(-c2ccc(/C=C\C)cc2-c2ccc(-c3ccc(C)cc3)cc2)cc1.N.[H]/N=C/C(=C)C=C.[H]N=C
InChIInChI=1S/C30H26.C5H7N.CH3N.H3N/c1-4-6-24-11-20-29(27-14-9-23(5-2)10-15-27)30(21-24)28-18-16-26(17-19-28)25-12-7-22(3)8-13-25;1-3-5(2)4-6;1-2;/h4-21H,2H2,1,3H3;3-4,6H,1-2H2;2H,1H2;1H3/b6-4-;6-4+;;
InChIKeyILILBUAVCNKXHI-DYWMFZMRSA-N
MW513.73 g/mol
LogP10.48
Rot. Bonds7

About azane;1-(4-ethenylphenyl)-2-[4-(4-methylphenyl)phenyl]-4-[(Z)-prop-1-enyl]benzene;methanimine;2-methylidenebut-3-en-1-imine

azane;1-(4-ethenylphenyl)-2-[4-(4-methylphenyl)phenyl]-4-[(Z)-prop-1-enyl]benzene;methanimine;2-methylidenebut-3-en-1-imine (PubChem CID 142621941) has the molecular formula C36H39N3 and a molecular weight of 513.73 g/mol. Its IUPAC name is azane;1-(4-ethenylphenyl)-2-[4-(4-methylphenyl)phenyl]-4-[(Z)-prop-1-enyl]benzene;methanimine;2-methylidenebut-3-en-1-imine.

Molecular Properties

Compound Nameazane;1-(4-ethenylphenyl)-2-[4-(4-methylphenyl)phenyl]-4-[(Z)-prop-1-enyl]benzene;methanimine;2-methylidenebut-3-en-1-imine
PubChem CID142621941
Molecular FormulaC36H39N3
Molecular Weight513.73 g/mol
Exact Mass513.31
IUPAC Nameazane;1-(4-ethenylphenyl)-2-[4-(4-methylphenyl)phenyl]-4-[(Z)-prop-1-enyl]benzene;methanimine;2-methylidenebut-3-en-1-imine
SMILESC=Cc1ccc(-c2ccc(/C=C\C)cc2-c2ccc(-c3ccc(C)cc3)cc2)cc1.N.[H]/N=C/C(=C)C=C.[H]N=C
InChIInChI=1S/C30H26.C5H7N.CH3N.H3N/c1-4-6-24-11-20-29(27-14-9-23(5-2)10-15-27)30(21-24)28-18-16-26(17-19-28)25-12-7-22(3)8-13-25;1-3-5(2)4-6;1-2;/h4-21H,2H2,1,3H3;3-4,6H,1-2H2;2H,1H2;1H3/b6-4-;6-4+;;
InChIKeyILILBUAVCNKXHI-DYWMFZMRSA-N
XLogP10.48
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.73
LogP ≤ 510.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-ethenylphenyl)-4-(4-methylphenyl)benzene
CID 123748481
2-methyl-4-prop-1-enyl-1-(4-prop-1-enylphenyl)benzene
CID 152732613
1-ethenyl-4-methylbenzene;2-methylbuta-1,3-diene;2-methylprop-1-ene
CID 159294849
ethane;1-methyl-4-(2-methylidenebut-3-enyl)benzene;1-methyl-4-[4-[(E)-prop-1-enyl]phenyl]benzene
CID 145217102
1,3-bis(ethenyl)-5-methylbenzene;1-ethenyl-4-methylbenzene
CID 158777597
4-(4-aminophenyl)-3-(4-ethenylphenyl)aniline
CID 139434275
CID 174976037
CID 174976037
1-ethenyl-4-methylbenzene;methane
CID 142136023
2-methyl-4-prop-2-enyl-6-[4-[(E)-prop-1-enyl]phenyl]phenol
CID 135232216
1-ethenyl-4-methylbenzene;methanamine
CID 23466173
bis(1-ethenyl-4-methylbenzene);formaldehyde
CID 144930982
1-ethenyl-3-methyl-5-(4-methylphenyl)benzene
CID 167311921

Frequently Asked Questions

What is the IUPAC name of azane;1-(4-ethenylphenyl)-2-[4-(4-methylphenyl)phenyl]-4-[(Z)-prop-1-enyl]benzene;methanimine;2-methylidenebut-3-en-1-imine?
The IUPAC name of azane;1-(4-ethenylphenyl)-2-[4-(4-methylphenyl)phenyl]-4-[(Z)-prop-1-enyl]benzene;methanimine;2-methylidenebut-3-en-1-imine (CID 142621941) is azane;1-(4-ethenylphenyl)-2-[4-(4-methylphenyl)phenyl]-4-[(Z)-prop-1-enyl]benzene;methanimine;2-methylidenebut-3-en-1-imine.
What is the SMILES notation for azane;1-(4-ethenylphenyl)-2-[4-(4-methylphenyl)phenyl]-4-[(Z)-prop-1-enyl]benzene;methanimine;2-methylidenebut-3-en-1-imine?
The canonical SMILES for azane;1-(4-ethenylphenyl)-2-[4-(4-methylphenyl)phenyl]-4-[(Z)-prop-1-enyl]benzene;methanimine;2-methylidenebut-3-en-1-imine is C=Cc1ccc(-c2ccc(/C=C\C)cc2-c2ccc(-c3ccc(C)cc3)cc2)cc1.N.[H]/N=C/C(=C)C=C.[H]N=C.
What is the InChIKey of azane;1-(4-ethenylphenyl)-2-[4-(4-methylphenyl)phenyl]-4-[(Z)-prop-1-enyl]benzene;methanimine;2-methylidenebut-3-en-1-imine?
The InChIKey is ILILBUAVCNKXHI-DYWMFZMRSA-N. The full InChI is InChI=1S/C30H26.C5H7N.CH3N.H3N/c1-4-6-24-11-20-29(27-14-9-23(5-2)10-15-27)30(21-24)28-18-16-26(17-19-28)25-12-7-22(3)8-13-25;1-3-5(2)4-6;1-2;/h4-21H,2H2,1,3H3;3-4,6H,1-2H2;2H,1H2;1H3/b6-4-;6-4+;;.
What are the key properties of azane;1-(4-ethenylphenyl)-2-[4-(4-methylphenyl)phenyl]-4-[(Z)-prop-1-enyl]benzene;methanimine;2-methylidenebut-3-en-1-imine?
azane;1-(4-ethenylphenyl)-2-[4-(4-methylphenyl)phenyl]-4-[(Z)-prop-1-enyl]benzene;methanimine;2-methylidenebut-3-en-1-imine has a molecular weight of 513.73 g/mol, XLogP of 10.48, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azane;1-(4-ethenylphenyl)-2-[4-(4-methylphenyl)phenyl]-4-[(Z)-prop-1-enyl]benzene;methanimine;2-methylidenebut-3-en-1-imine is sourced from PubChem (CID 142621941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).