1-[2-(8-azidooctyl)-4-(4-methylphenyl)phenyl]-4-(4-methylphenyl)-2-octylbenzene

C42H53N3 — CID 121461293

IUPAC1-[2-(8-azidooctyl)-4-(4-methylphenyl)phenyl]-4-(4-methylphenyl)-2-octylbenzene
SMILESCCCCCCCCc1cc(-c2ccc(C)cc2)ccc1-c1ccc(-c2ccc(C)cc2)cc1CCCCCCCCN=[N+]=[N-]
InChIInChI=1S/C42H53N3/c1-4-5-6-7-10-13-16-39-31-37(35-22-18-33(2)19-23-35)26-28-41(39)42-29-27-38(36-24-20-34(3)21-25-36)32-40(42)17-14-11-8-9-12-15-30-44-45-43/h18-29,31-32H,4-17,30H2,1-3H3
InChIKeyVXYKIFQSPACILZ-UHFFFAOYSA-N
MW599.91 g/mol
LogP13.40
Rot. Bonds19

About 1-[2-(8-azidooctyl)-4-(4-methylphenyl)phenyl]-4-(4-methylphenyl)-2-octylbenzene

1-[2-(8-azidooctyl)-4-(4-methylphenyl)phenyl]-4-(4-methylphenyl)-2-octylbenzene (PubChem CID 121461293) has the molecular formula C42H53N3 and a molecular weight of 599.91 g/mol. Its IUPAC name is 1-[2-(8-azidooctyl)-4-(4-methylphenyl)phenyl]-4-(4-methylphenyl)-2-octylbenzene.

Molecular Properties

Compound Name1-[2-(8-azidooctyl)-4-(4-methylphenyl)phenyl]-4-(4-methylphenyl)-2-octylbenzene
PubChem CID121461293
Molecular FormulaC42H53N3
Molecular Weight599.91 g/mol
Exact Mass599.42
IUPAC Name1-[2-(8-azidooctyl)-4-(4-methylphenyl)phenyl]-4-(4-methylphenyl)-2-octylbenzene
SMILESCCCCCCCCc1cc(-c2ccc(C)cc2)ccc1-c1ccc(-c2ccc(C)cc2)cc1CCCCCCCCN=[N+]=[N-]
InChIInChI=1S/C42H53N3/c1-4-5-6-7-10-13-16-39-31-37(35-22-18-33(2)19-23-35)26-28-41(39)42-29-27-38(36-24-20-34(3)21-25-36)32-40(42)17-14-11-8-9-12-15-30-44-45-43/h18-29,31-32H,4-17,30H2,1-3H3
InChIKeyVXYKIFQSPACILZ-UHFFFAOYSA-N
XLogP13.40
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds19
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.91
LogP ≤ 513.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

1-[3-[4-[4-[3-(3,5-dimethylphenyl)phenyl]phenyl]-3-heptylphenyl]phenyl]-3,5-dimethylbenzene
CID 59546699
1-azidohexadecane
CID 11230945
2-[3-heptyl-4-(4-methylphenyl)phenyl]-7-methyl-9,9-dioctylfluorene
CID 58720499
1,4-bis[4-(2,4-dimethylphenyl)phenyl]-2,5-dihexylbenzene;1-[4-(2,4-dimethylphenyl)phenyl]-2,5-dihexyl-4-[4-(4-methylphenyl)phenyl]benzene;1-[4-(2,4-dimethylphenyl)phenyl]-4-[4-(4-methylphenyl)phenyl]-2,5-dipentylbenzene;1-[4-(2-ethyl-4-methylphenyl)phenyl]-4-[4-(4-methylphenyl)phenyl]-2,5-dipentylbenzene
CID 159383327
1-(2-azidoethyl)-4-hexylbenzene
CID 142738236
4-[4-(4-azidobutyl)phenyl]-1-[4-(butoxymethyl)phenyl]-2-fluorobenzene
CID 118135378
3-methyl-4-[4-[2-methyl-4-[4-(4-methylphenyl)-N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino]phenyl]-2,5-dioctylphenyl]-N-[4-(4-methylphenyl)phenyl]-N-[4-[4-(N-phenylanilino)phenyl]phenyl]aniline
CID 177093097
4-(4-aminophenyl)-2-pentylaniline
CID 66665137
4-(4-butylphenyl)-1-[4-(4-butylphenyl)-2-methylphenyl]-2-propylbenzene
CID 159588973
4-[2-hexyl-4-[2,4,5-tris(3-hexyl-4-pyridin-4-ylphenyl)phenyl]phenyl]pyridine
CID 89402899
N-[4-(4-tert-butylphenyl)phenyl]-4-[4-[4-[N-[4-(4-tert-butylphenyl)phenyl]-4-(4-methylphenyl)anilino]-2-methylphenyl]-2,5-dihexylphenyl]-3-methyl-N-[4-(4-methylphenyl)phenyl]aniline
CID 171457404
N-(4-butan-2-ylphenyl)-4-methyl-N-(4-methylphenyl)aniline;4-methyl-1-(4-methyl-2-octylphenyl)-2-octylbenzene
CID 91206496

Frequently Asked Questions

What is the IUPAC name of 1-[2-(8-azidooctyl)-4-(4-methylphenyl)phenyl]-4-(4-methylphenyl)-2-octylbenzene?
The IUPAC name of 1-[2-(8-azidooctyl)-4-(4-methylphenyl)phenyl]-4-(4-methylphenyl)-2-octylbenzene (CID 121461293) is 1-[2-(8-azidooctyl)-4-(4-methylphenyl)phenyl]-4-(4-methylphenyl)-2-octylbenzene.
What is the SMILES notation for 1-[2-(8-azidooctyl)-4-(4-methylphenyl)phenyl]-4-(4-methylphenyl)-2-octylbenzene?
The canonical SMILES for 1-[2-(8-azidooctyl)-4-(4-methylphenyl)phenyl]-4-(4-methylphenyl)-2-octylbenzene is CCCCCCCCc1cc(-c2ccc(C)cc2)ccc1-c1ccc(-c2ccc(C)cc2)cc1CCCCCCCCN=[N+]=[N-].
What is the InChIKey of 1-[2-(8-azidooctyl)-4-(4-methylphenyl)phenyl]-4-(4-methylphenyl)-2-octylbenzene?
The InChIKey is VXYKIFQSPACILZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H53N3/c1-4-5-6-7-10-13-16-39-31-37(35-22-18-33(2)19-23-35)26-28-41(39)42-29-27-38(36-24-20-34(3)21-25-36)32-40(42)17-14-11-8-9-12-15-30-44-45-43/h18-29,31-32H,4-17,30H2,1-3H3.
What are the key properties of 1-[2-(8-azidooctyl)-4-(4-methylphenyl)phenyl]-4-(4-methylphenyl)-2-octylbenzene?
1-[2-(8-azidooctyl)-4-(4-methylphenyl)phenyl]-4-(4-methylphenyl)-2-octylbenzene has a molecular weight of 599.91 g/mol, XLogP of 13.40, 19 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(8-azidooctyl)-4-(4-methylphenyl)phenyl]-4-(4-methylphenyl)-2-octylbenzene is sourced from PubChem (CID 121461293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).