1-methyl-4-[3,7,12,16-tetramethyl-18-(4-methylphenyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]benzene

C36H40 — CID 153329326

IUPAC1-methyl-4-[3,7,12,16-tetramethyl-18-(4-methylphenyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]benzene
SMILESCC(C=CC=C(C)C=Cc1ccc(C)cc1)=CC=CC=C(C)C=CC=C(C)C=Cc1ccc(C)cc1
InChIInChI=1S/C36H40/c1-29(13-9-15-31(3)17-23-35-25-19-33(5)20-26-35)11-7-8-12-30(2)14-10-16-32(4)18-24-36-27-21-34(6)22-28-36/h7-28H,1-6H3
InChIKeyNHTFORJBEDIGBW-UHFFFAOYSA-N
MW472.72 g/mol
LogP10.48
Rot. Bonds10

About 1-methyl-4-[3,7,12,16-tetramethyl-18-(4-methylphenyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]benzene

1-methyl-4-[3,7,12,16-tetramethyl-18-(4-methylphenyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]benzene (PubChem CID 153329326) has the molecular formula C36H40 and a molecular weight of 472.72 g/mol. Its IUPAC name is 1-methyl-4-[3,7,12,16-tetramethyl-18-(4-methylphenyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]benzene.

Molecular Properties

Compound Name1-methyl-4-[3,7,12,16-tetramethyl-18-(4-methylphenyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]benzene
PubChem CID153329326
Molecular FormulaC36H40
Molecular Weight472.72 g/mol
Exact Mass472.31
IUPAC Name1-methyl-4-[3,7,12,16-tetramethyl-18-(4-methylphenyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]benzene
SMILESCC(C=CC=C(C)C=Cc1ccc(C)cc1)=CC=CC=C(C)C=CC=C(C)C=Cc1ccc(C)cc1
InChIInChI=1S/C36H40/c1-29(13-9-15-31(3)17-23-35-25-19-33(5)20-26-35)11-7-8-12-30(2)14-10-16-32(4)18-24-36-27-21-34(6)22-28-36/h7-28H,1-6H3
InChIKeyNHTFORJBEDIGBW-UHFFFAOYSA-N
XLogP10.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.72
LogP ≤ 510.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

4-[18-(4-hydroxyphenyl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]phenol
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CID 142174237
4-[18-(3,4-dihydroxyphenyl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]benzene-1,2-diol
CID 76584559
1-methyl-4-[(1E,3Z)-4-methylhexa-1,3,5-trienyl]benzene
CID 142964933
(3-methyl-6-phenylhexa-1,3,5-trienyl)benzene
CID 618811
(2E)-9-[4-(dimethylamino)phenyl]-3,7-dimethylnona-2,4,6,8-tetraenal
CID 173304585
[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-5,9,14,18-tetramethyl-22-[4-(sulfanylmethyl)phenyl]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]phenyl]methanethiol
CID 102207836
[(1E,3E,5Z)-3-methylocta-1,3,5,7-tetraenyl]benzene
CID 143083537
(E)-3-(4-methylphenyl)prop-2-enoic acid
CID 731767
ethane;1-methyl-4-[2-(4-methylphenyl)ethenyl]benzene
CID 91206086
ethane;1-methyl-4-[2-(4-methylphenyl)ethenyl]benzene
CID 90770914
4-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]benzoic acid
CID 72731073

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[3,7,12,16-tetramethyl-18-(4-methylphenyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]benzene?
The IUPAC name of 1-methyl-4-[3,7,12,16-tetramethyl-18-(4-methylphenyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]benzene (CID 153329326) is 1-methyl-4-[3,7,12,16-tetramethyl-18-(4-methylphenyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]benzene.
What is the SMILES notation for 1-methyl-4-[3,7,12,16-tetramethyl-18-(4-methylphenyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]benzene?
The canonical SMILES for 1-methyl-4-[3,7,12,16-tetramethyl-18-(4-methylphenyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]benzene is CC(C=CC=C(C)C=Cc1ccc(C)cc1)=CC=CC=C(C)C=CC=C(C)C=Cc1ccc(C)cc1.
What is the InChIKey of 1-methyl-4-[3,7,12,16-tetramethyl-18-(4-methylphenyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]benzene?
The InChIKey is NHTFORJBEDIGBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40/c1-29(13-9-15-31(3)17-23-35-25-19-33(5)20-26-35)11-7-8-12-30(2)14-10-16-32(4)18-24-36-27-21-34(6)22-28-36/h7-28H,1-6H3.
What are the key properties of 1-methyl-4-[3,7,12,16-tetramethyl-18-(4-methylphenyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]benzene?
1-methyl-4-[3,7,12,16-tetramethyl-18-(4-methylphenyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]benzene has a molecular weight of 472.72 g/mol, XLogP of 10.48, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[3,7,12,16-tetramethyl-18-(4-methylphenyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]benzene is sourced from PubChem (CID 153329326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).