azane;2,4-dimethylbenzaldehyde;N-[4-[2-(2,4-dimethylphenyl)ethenyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline;4-methylaniline;vanadium;1,4-xylene

C54H64N4OV — CID 158112196

IUPACazane;2,4-dimethylbenzaldehyde;N-[4-[2-(2,4-dimethylphenyl)ethenyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline;4-methylaniline;vanadium;1,4-xylene
SMILESCc1ccc(C)cc1.Cc1ccc(C=O)c(C)c1.Cc1ccc(N(c2ccc(C)cc2)c2ccc(C=Cc3ccc(C)cc3C)cc2)cc1.Cc1ccc(N)cc1.N.N.[V]
InChIInChI=1S/C30H29N.C9H10O.C8H10.C7H9N.2H3N.V/c1-22-6-15-28(16-7-22)31(29-17-8-23(2)9-18-29)30-19-11-26(12-20-30)10-14-27-13-5-24(3)21-25(27)4;1-7-3-4-9(6-10)8(2)5-7;1-7-3-5-8(2)6-4-7;1-6-2-4-7(8)5-3-6;;;/h5-21H,1-4H3;3-6H,1-2H3;3-6H,1-2H3;2-5H,8H2,1H3;2*1H3;
InChIKeyIZBXJYNUTIWWEZ-UHFFFAOYSA-N
MW836.08 g/mol
LogP14.88
Rot. Bonds6

About azane;2,4-dimethylbenzaldehyde;N-[4-[2-(2,4-dimethylphenyl)ethenyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline;4-methylaniline;vanadium;1,4-xylene

azane;2,4-dimethylbenzaldehyde;N-[4-[2-(2,4-dimethylphenyl)ethenyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline;4-methylaniline;vanadium;1,4-xylene (PubChem CID 158112196) has the molecular formula C54H64N4OV and a molecular weight of 836.08 g/mol. Its IUPAC name is azane;2,4-dimethylbenzaldehyde;N-[4-[2-(2,4-dimethylphenyl)ethenyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline;4-methylaniline;vanadium;1,4-xylene.

Molecular Properties

Compound Nameazane;2,4-dimethylbenzaldehyde;N-[4-[2-(2,4-dimethylphenyl)ethenyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline;4-methylaniline;vanadium;1,4-xylene
PubChem CID158112196
Molecular FormulaC54H64N4OV
Molecular Weight836.08 g/mol
Exact Mass835.45
IUPAC Nameazane;2,4-dimethylbenzaldehyde;N-[4-[2-(2,4-dimethylphenyl)ethenyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline;4-methylaniline;vanadium;1,4-xylene
SMILESCc1ccc(C)cc1.Cc1ccc(C=O)c(C)c1.Cc1ccc(N(c2ccc(C)cc2)c2ccc(C=Cc3ccc(C)cc3C)cc2)cc1.Cc1ccc(N)cc1.N.N.[V]
InChIInChI=1S/C30H29N.C9H10O.C8H10.C7H9N.2H3N.V/c1-22-6-15-28(16-7-22)31(29-17-8-23(2)9-18-29)30-19-11-26(12-20-30)10-14-27-13-5-24(3)21-25(27)4;1-7-3-4-9(6-10)8(2)5-7;1-7-3-5-8(2)6-4-7;1-6-2-4-7(8)5-3-6;;;/h5-21H,1-4H3;3-6H,1-2H3;3-6H,1-2H3;2-5H,8H2,1H3;2*1H3;
InChIKeyIZBXJYNUTIWWEZ-UHFFFAOYSA-N
XLogP14.88
TPSA116.33 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.08
LogP ≤ 514.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

azane;2,4-dimethylbenzaldehyde;N-[4-[2-(2,4-dimethylphenyl)ethenyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline;4-methylaniline;1,4-xylene
CID 159134998
4-methyl-N-[4-[(E)-2-[3-methyl-4-[(E)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-N-(4-methylphenyl)aniline
CID 20734404
methane;3-methyl-N,N-bis(4-methylphenyl)-4-[(E)-2-(4-methylphenyl)ethenyl]aniline
CID 158838824
3-methyl-4-[2-[4-[2-[2-methyl-4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]-N-(4-methylphenyl)-N-phenylaniline
CID 59805392
2,4-dimethyl-1-[(E)-2-(4-methylphenyl)ethenyl]benzene;methane
CID 161062923
4-[(E)-2-(2,4-dimethylphenyl)ethenyl]-2-methyl-N,N-bis(4-methylphenyl)aniline
CID 58841592
3-methyl-4-[2-[4-[2-[2-methyl-4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]-N,N-bis(3-methylphenyl)aniline
CID 59920425
3-methyl-4-[(E)-2-[3-[(E)-2-[2-methyl-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]-N,N-bis(4-methylphenyl)aniline
CID 22899863
N,N-bis[4-[2-[4-(2,4-dimethylphenyl)phenyl]ethenyl]phenyl]-4-methylaniline
CID 58177568
ethane;4-methyl-N-[4-[(E)-2-[4-[(E)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-N-(4-methylphenyl)aniline
CID 143133606
4-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine;bis(4-methylaniline)
CID 142830870
N-[4-[2-[4-[2-[4-[bis(4-methylphenyl)methyl]phenyl]ethenyl]-2,5-dimethylphenyl]ethenyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline
CID 59366099

Frequently Asked Questions

What is the IUPAC name of azane;2,4-dimethylbenzaldehyde;N-[4-[2-(2,4-dimethylphenyl)ethenyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline;4-methylaniline;vanadium;1,4-xylene?
The IUPAC name of azane;2,4-dimethylbenzaldehyde;N-[4-[2-(2,4-dimethylphenyl)ethenyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline;4-methylaniline;vanadium;1,4-xylene (CID 158112196) is azane;2,4-dimethylbenzaldehyde;N-[4-[2-(2,4-dimethylphenyl)ethenyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline;4-methylaniline;vanadium;1,4-xylene.
What is the SMILES notation for azane;2,4-dimethylbenzaldehyde;N-[4-[2-(2,4-dimethylphenyl)ethenyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline;4-methylaniline;vanadium;1,4-xylene?
The canonical SMILES for azane;2,4-dimethylbenzaldehyde;N-[4-[2-(2,4-dimethylphenyl)ethenyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline;4-methylaniline;vanadium;1,4-xylene is Cc1ccc(C)cc1.Cc1ccc(C=O)c(C)c1.Cc1ccc(N(c2ccc(C)cc2)c2ccc(C=Cc3ccc(C)cc3C)cc2)cc1.Cc1ccc(N)cc1.N.N.[V].
What is the InChIKey of azane;2,4-dimethylbenzaldehyde;N-[4-[2-(2,4-dimethylphenyl)ethenyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline;4-methylaniline;vanadium;1,4-xylene?
The InChIKey is IZBXJYNUTIWWEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N.C9H10O.C8H10.C7H9N.2H3N.V/c1-22-6-15-28(16-7-22)31(29-17-8-23(2)9-18-29)30-19-11-26(12-20-30)10-14-27-13-5-24(3)21-25(27)4;1-7-3-4-9(6-10)8(2)5-7;1-7-3-5-8(2)6-4-7;1-6-2-4-7(8)5-3-6;;;/h5-21H,1-4H3;3-6H,1-2H3;3-6H,1-2H3;2-5H,8H2,1H3;2*1H3;.
What are the key properties of azane;2,4-dimethylbenzaldehyde;N-[4-[2-(2,4-dimethylphenyl)ethenyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline;4-methylaniline;vanadium;1,4-xylene?
azane;2,4-dimethylbenzaldehyde;N-[4-[2-(2,4-dimethylphenyl)ethenyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline;4-methylaniline;vanadium;1,4-xylene has a molecular weight of 836.08 g/mol, XLogP of 14.88, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azane;2,4-dimethylbenzaldehyde;N-[4-[2-(2,4-dimethylphenyl)ethenyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline;4-methylaniline;vanadium;1,4-xylene is sourced from PubChem (CID 158112196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).