tris(4-(4-amino-3,5-dimethylphenyl)-2,6-dimethylaniline);bis(4-(4-imino-3,5-dimethylcyclohexa-2,5-dien-1-ylidene)-2,6-dimethylcyclohexa-2,5-dien-1-imine);methane

C83H108N10 — CID 158421617

IUPACtris(4-(4-amino-3,5-dimethylphenyl)-2,6-dimethylaniline);bis(4-(4-imino-3,5-dimethylcyclohexa-2,5-dien-1-ylidene)-2,6-dimethylcyclohexa-2,5-dien-1-imine);methane
SMILESC.C.C.Cc1cc(-c2cc(C)c(N)c(C)c2)cc(C)c1N.Cc1cc(-c2cc(C)c(N)c(C)c2)cc(C)c1N.Cc1cc(-c2cc(C)c(N)c(C)c2)cc(C)c1N.[H]N=C1C(C)=CC(=C2C=C(C)C(=N[H])C(C)=C2)C=C1C.[H]N=C1C(C)=CC(=C2C=C(C)C(=N[H])C(C)=C2)C=C1C
InChIInChI=1S/3C16H20N2.2C16H18N2.3CH4/c5*1-9-5-13(6-10(2)15(9)17)14-7-11(3)16(18)12(4)8-14;;;/h3*5-8H,17-18H2,1-4H3;2*5-8,17-18H,1-4H3;3*1H4/b;;;2*14-13-,17-15-,18-16+;;;
InChIKeyHAOCOPCQRWTASM-BHOMCVGDSA-N
MW1245.85 g/mol
LogP21.43
Rot. Bonds3

About tris(4-(4-amino-3,5-dimethylphenyl)-2,6-dimethylaniline);bis(4-(4-imino-3,5-dimethylcyclohexa-2,5-dien-1-ylidene)-2,6-dimethylcyclohexa-2,5-dien-1-imine);methane

tris(4-(4-amino-3,5-dimethylphenyl)-2,6-dimethylaniline);bis(4-(4-imino-3,5-dimethylcyclohexa-2,5-dien-1-ylidene)-2,6-dimethylcyclohexa-2,5-dien-1-imine);methane (PubChem CID 158421617) has the molecular formula C83H108N10 and a molecular weight of 1245.85 g/mol. Its IUPAC name is tris(4-(4-amino-3,5-dimethylphenyl)-2,6-dimethylaniline);bis(4-(4-imino-3,5-dimethylcyclohexa-2,5-dien-1-ylidene)-2,6-dimethylcyclohexa-2,5-dien-1-imine);methane.

Molecular Properties

Compound Nametris(4-(4-amino-3,5-dimethylphenyl)-2,6-dimethylaniline);bis(4-(4-imino-3,5-dimethylcyclohexa-2,5-dien-1-ylidene)-2,6-dimethylcyclohexa-2,5-dien-1-imine);methane
PubChem CID158421617
Molecular FormulaC83H108N10
Molecular Weight1245.85 g/mol
Exact Mass1244.88
IUPAC Nametris(4-(4-amino-3,5-dimethylphenyl)-2,6-dimethylaniline);bis(4-(4-imino-3,5-dimethylcyclohexa-2,5-dien-1-ylidene)-2,6-dimethylcyclohexa-2,5-dien-1-imine);methane
SMILESC.C.C.Cc1cc(-c2cc(C)c(N)c(C)c2)cc(C)c1N.Cc1cc(-c2cc(C)c(N)c(C)c2)cc(C)c1N.Cc1cc(-c2cc(C)c(N)c(C)c2)cc(C)c1N.[H]N=C1C(C)=CC(=C2C=C(C)C(=N[H])C(C)=C2)C=C1C.[H]N=C1C(C)=CC(=C2C=C(C)C(=N[H])C(C)=C2)C=C1C
InChIInChI=1S/3C16H20N2.2C16H18N2.3CH4/c5*1-9-5-13(6-10(2)15(9)17)14-7-11(3)16(18)12(4)8-14;;;/h3*5-8H,17-18H2,1-4H3;2*5-8,17-18H,1-4H3;3*1H4/b;;;2*14-13-,17-15-,18-16+;;;
InChIKeyHAOCOPCQRWTASM-BHOMCVGDSA-N
XLogP21.43
TPSA251.52 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001245.85
LogP ≤ 521.43
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

tris(4-(4-amino-3,5-dimethylphenyl)-2,6-dimethylaniline);hydron;bis(4-(4-imino-3,5-dimethylcyclohexa-2,5-dien-1-ylidene)-2,6-dimethylcyclohexa-2,5-dien-1-imine);methane
CID 160628836
bis(4-(4-amino-3,5-dimethylphenyl)-2,6-dimethylaniline);dihydrochloride
CID 69109128
4-(4-amino-3,5-dimethylphenyl)-2,6-dimethylaniline;hydron;dichloride
CID 51066481
4-(4-amino-3,5-dimethylphenyl)-2,6-dimethylaniline;sulfuric acid
CID 67612326
4-(4-amino-3,5-dimethylphenyl)-2,6-dimethylaniline;phosphoric acid
CID 175144937
4-[4-(dimethylamino)-3,5-dimethylphenyl]-2,6-dimethylaniline
CID 131982760
4-(4-aminophenyl)-2,6-dimethylaniline;hydrochloride
CID 172858062
4-(2,6-dimethylphenyl)-2,6-dimethylaniline
CID 155131505
cobalt;2,4,6-trimethylaniline
CID 159454360
4-(4-amino-3-methyl-5-propan-2-ylphenyl)-2-methyl-6-propan-2-ylaniline
CID 139432981
4-(4-amino-2,5-dimethylphenyl)-2,6-dimethylaniline
CID 54482332
2,6-dimethyl-4-(trifluoromethyl)aniline;methane
CID 160577208

Frequently Asked Questions

What is the IUPAC name of tris(4-(4-amino-3,5-dimethylphenyl)-2,6-dimethylaniline);bis(4-(4-imino-3,5-dimethylcyclohexa-2,5-dien-1-ylidene)-2,6-dimethylcyclohexa-2,5-dien-1-imine);methane?
The IUPAC name of tris(4-(4-amino-3,5-dimethylphenyl)-2,6-dimethylaniline);bis(4-(4-imino-3,5-dimethylcyclohexa-2,5-dien-1-ylidene)-2,6-dimethylcyclohexa-2,5-dien-1-imine);methane (CID 158421617) is tris(4-(4-amino-3,5-dimethylphenyl)-2,6-dimethylaniline);bis(4-(4-imino-3,5-dimethylcyclohexa-2,5-dien-1-ylidene)-2,6-dimethylcyclohexa-2,5-dien-1-imine);methane.
What is the SMILES notation for tris(4-(4-amino-3,5-dimethylphenyl)-2,6-dimethylaniline);bis(4-(4-imino-3,5-dimethylcyclohexa-2,5-dien-1-ylidene)-2,6-dimethylcyclohexa-2,5-dien-1-imine);methane?
The canonical SMILES for tris(4-(4-amino-3,5-dimethylphenyl)-2,6-dimethylaniline);bis(4-(4-imino-3,5-dimethylcyclohexa-2,5-dien-1-ylidene)-2,6-dimethylcyclohexa-2,5-dien-1-imine);methane is C.C.C.Cc1cc(-c2cc(C)c(N)c(C)c2)cc(C)c1N.Cc1cc(-c2cc(C)c(N)c(C)c2)cc(C)c1N.Cc1cc(-c2cc(C)c(N)c(C)c2)cc(C)c1N.[H]N=C1C(C)=CC(=C2C=C(C)C(=N[H])C(C)=C2)C=C1C.[H]N=C1C(C)=CC(=C2C=C(C)C(=N[H])C(C)=C2)C=C1C.
What is the InChIKey of tris(4-(4-amino-3,5-dimethylphenyl)-2,6-dimethylaniline);bis(4-(4-imino-3,5-dimethylcyclohexa-2,5-dien-1-ylidene)-2,6-dimethylcyclohexa-2,5-dien-1-imine);methane?
The InChIKey is HAOCOPCQRWTASM-BHOMCVGDSA-N. The full InChI is InChI=1S/3C16H20N2.2C16H18N2.3CH4/c5*1-9-5-13(6-10(2)15(9)17)14-7-11(3)16(18)12(4)8-14;;;/h3*5-8H,17-18H2,1-4H3;2*5-8,17-18H,1-4H3;3*1H4/b;;;2*14-13-,17-15-,18-16+;;;.
What are the key properties of tris(4-(4-amino-3,5-dimethylphenyl)-2,6-dimethylaniline);bis(4-(4-imino-3,5-dimethylcyclohexa-2,5-dien-1-ylidene)-2,6-dimethylcyclohexa-2,5-dien-1-imine);methane?
tris(4-(4-amino-3,5-dimethylphenyl)-2,6-dimethylaniline);bis(4-(4-imino-3,5-dimethylcyclohexa-2,5-dien-1-ylidene)-2,6-dimethylcyclohexa-2,5-dien-1-imine);methane has a molecular weight of 1245.85 g/mol, XLogP of 21.43, 3 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tris(4-(4-amino-3,5-dimethylphenyl)-2,6-dimethylaniline);bis(4-(4-imino-3,5-dimethylcyclohexa-2,5-dien-1-ylidene)-2,6-dimethylcyclohexa-2,5-dien-1-imine);methane is sourced from PubChem (CID 158421617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).