2-[4-bis(4-methylphenyl)azaniumylidenecyclohexa-2,5-dien-1-ylidene]-4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3-oxocyclobutan-1-olate

C44H38N2O2 — CID 140877567

IUPAC2-[4-bis(4-methylphenyl)azaniumylidenecyclohexa-2,5-dien-1-ylidene]-4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3-oxocyclobutan-1-olate
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc(C3C(=O)C(=C4C=CC(=[N+](c5ccc(C)cc5)c5ccc(C)cc5)C=C4)C3[O-])cc2)cc1
InChIInChI=1S/C44H38N2O2/c1-29-5-17-35(18-6-29)45(36-19-7-30(2)8-20-36)39-25-13-33(14-26-39)41-43(47)42(44(41)48)34-15-27-40(28-16-34)46(37-21-9-31(3)10-22-37)38-23-11-32(4)12-24-38/h5-28,41,43H,1-4H3
InChIKeyKVJWGDQPCSGOLQ-UHFFFAOYSA-N
MW626.80 g/mol
LogP9.18
Rot. Bonds6

About 2-[4-bis(4-methylphenyl)azaniumylidenecyclohexa-2,5-dien-1-ylidene]-4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3-oxocyclobutan-1-olate

2-[4-bis(4-methylphenyl)azaniumylidenecyclohexa-2,5-dien-1-ylidene]-4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3-oxocyclobutan-1-olate (PubChem CID 140877567) has the molecular formula C44H38N2O2 and a molecular weight of 626.80 g/mol. Its IUPAC name is 2-[4-bis(4-methylphenyl)azaniumylidenecyclohexa-2,5-dien-1-ylidene]-4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3-oxocyclobutan-1-olate.

Molecular Properties

Compound Name2-[4-bis(4-methylphenyl)azaniumylidenecyclohexa-2,5-dien-1-ylidene]-4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3-oxocyclobutan-1-olate
PubChem CID140877567
Molecular FormulaC44H38N2O2
Molecular Weight626.80 g/mol
Exact Mass626.29
IUPAC Name2-[4-bis(4-methylphenyl)azaniumylidenecyclohexa-2,5-dien-1-ylidene]-4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3-oxocyclobutan-1-olate
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc(C3C(=O)C(=C4C=CC(=[N+](c5ccc(C)cc5)c5ccc(C)cc5)C=C4)C3[O-])cc2)cc1
InChIInChI=1S/C44H38N2O2/c1-29-5-17-35(18-6-29)45(36-19-7-30(2)8-20-36)39-25-13-33(14-26-39)41-43(47)42(44(41)48)34-15-27-40(28-16-34)46(37-21-9-31(3)10-22-37)38-23-11-32(4)12-24-38/h5-28,41,43H,1-4H3
InChIKeyKVJWGDQPCSGOLQ-UHFFFAOYSA-N
XLogP9.18
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.80
LogP ≤ 59.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-[ethyl(octadecyl)amino]phenyl]-4-[4-[ethyl(octadecyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobutan-1-olate
CID 101177654
carbanide;(4-diphenylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-diphenylazanium;bis(1-N,1-N,4-N,4-N-tetraphenylbenzene-1,4-diamine)
CID 157368349
(4E)-4-[4-bis(4-methylphenyl)azaniumylidene-2-[(4-methylphenyl)sulfonylamino]cyclohexa-2,5-dien-1-ylidene]-2-[4-(4-methyl-N-(4-methylphenyl)anilino)-2-[(4-methylphenyl)sulfonylamino]phenyl]-3-oxocyclobuten-1-olate
CID 137282364
ethane;1-N,1-N,4-N,4-N-tetrakis(4-methylphenyl)benzene-1,4-diamine
CID 145303596
4-methyl-N-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]-N-(4-methylphenyl)aniline
CID 159454269
[(4E)-3-(cyclopentanecarbonylamino)-4-[3-[2-(cyclopentanecarbonylamino)-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-bis(4-methylphenyl)azanium
CID 166592153
N-[4-[2,2-dimethyl-3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]cyclohexyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline
CID 18730192
1,3-dibromo-5,5-dimethylimidazolidine-2,4-dione;[4-[4-(dihexylamino)-N-[4-(dihexylamino)phenyl]anilino]phenyl]-[4-(dihexylamino)phenyl]-(4-dihexylazaniumylidenecyclohexa-2,5-dien-1-ylidene)azanium;4-N-[4-[4-(dihexylamino)-N-[4-(dihexylamino)phenyl]anilino]phenyl]-4-N-[4-(dihexylamino)phenyl]-1-N,1-N-dihexylbenzene-1,4-diamine
CID 91215886
ethane;methanol;4-methyl-N,N-bis(4-methylphenyl)aniline
CID 143762169
bis[4-(dimethylamino)phenyl]-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)azanium;ethane
CID 54201575
(4-methylphenyl)-[4-(N-(4-methylphenyl)anilino)phenyl]carbamic acid
CID 67427194
[4-[4-(diethylamino)-N-[4-(diethylamino)phenyl]anilino]phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-(4-ethylphenyl)azanium
CID 59917943

Frequently Asked Questions

What is the IUPAC name of 2-[4-bis(4-methylphenyl)azaniumylidenecyclohexa-2,5-dien-1-ylidene]-4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3-oxocyclobutan-1-olate?
The IUPAC name of 2-[4-bis(4-methylphenyl)azaniumylidenecyclohexa-2,5-dien-1-ylidene]-4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3-oxocyclobutan-1-olate (CID 140877567) is 2-[4-bis(4-methylphenyl)azaniumylidenecyclohexa-2,5-dien-1-ylidene]-4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3-oxocyclobutan-1-olate.
What is the SMILES notation for 2-[4-bis(4-methylphenyl)azaniumylidenecyclohexa-2,5-dien-1-ylidene]-4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3-oxocyclobutan-1-olate?
The canonical SMILES for 2-[4-bis(4-methylphenyl)azaniumylidenecyclohexa-2,5-dien-1-ylidene]-4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3-oxocyclobutan-1-olate is Cc1ccc(N(c2ccc(C)cc2)c2ccc(C3C(=O)C(=C4C=CC(=[N+](c5ccc(C)cc5)c5ccc(C)cc5)C=C4)C3[O-])cc2)cc1.
What is the InChIKey of 2-[4-bis(4-methylphenyl)azaniumylidenecyclohexa-2,5-dien-1-ylidene]-4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3-oxocyclobutan-1-olate?
The InChIKey is KVJWGDQPCSGOLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H38N2O2/c1-29-5-17-35(18-6-29)45(36-19-7-30(2)8-20-36)39-25-13-33(14-26-39)41-43(47)42(44(41)48)34-15-27-40(28-16-34)46(37-21-9-31(3)10-22-37)38-23-11-32(4)12-24-38/h5-28,41,43H,1-4H3.
What are the key properties of 2-[4-bis(4-methylphenyl)azaniumylidenecyclohexa-2,5-dien-1-ylidene]-4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3-oxocyclobutan-1-olate?
2-[4-bis(4-methylphenyl)azaniumylidenecyclohexa-2,5-dien-1-ylidene]-4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3-oxocyclobutan-1-olate has a molecular weight of 626.80 g/mol, XLogP of 9.18, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bis(4-methylphenyl)azaniumylidenecyclohexa-2,5-dien-1-ylidene]-4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3-oxocyclobutan-1-olate is sourced from PubChem (CID 140877567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).