1-fluoro-4-[[4-[4-(4-isocyano-3-methylphenyl)-3-methylphenyl]-3-methylphenyl]methyl]-2-methylbenzene

C30H26FN — CID 161268031

IUPAC1-fluoro-4-[[4-[4-(4-isocyano-3-methylphenyl)-3-methylphenyl]-3-methylphenyl]methyl]-2-methylbenzene
SMILES[C-]#[N+]c1ccc(-c2ccc(-c3ccc(Cc4ccc(F)c(C)c4)cc3C)cc2C)cc1C
InChIInChI=1S/C30H26FN/c1-19-14-23(18-24-7-12-29(31)21(3)15-24)6-10-27(19)25-8-11-28(20(2)16-25)26-9-13-30(32-5)22(4)17-26/h6-17H,18H2,1-4H3
InChIKeyGQKUGEGWLGAIMV-UHFFFAOYSA-N
MW419.54 g/mol
LogP8.53
Rot. Bonds4

About 1-fluoro-4-[[4-[4-(4-isocyano-3-methylphenyl)-3-methylphenyl]-3-methylphenyl]methyl]-2-methylbenzene

1-fluoro-4-[[4-[4-(4-isocyano-3-methylphenyl)-3-methylphenyl]-3-methylphenyl]methyl]-2-methylbenzene (PubChem CID 161268031) has the molecular formula C30H26FN and a molecular weight of 419.54 g/mol. Its IUPAC name is 1-fluoro-4-[[4-[4-(4-isocyano-3-methylphenyl)-3-methylphenyl]-3-methylphenyl]methyl]-2-methylbenzene.

Molecular Properties

Compound Name1-fluoro-4-[[4-[4-(4-isocyano-3-methylphenyl)-3-methylphenyl]-3-methylphenyl]methyl]-2-methylbenzene
PubChem CID161268031
Molecular FormulaC30H26FN
Molecular Weight419.54 g/mol
Exact Mass419.20
IUPAC Name1-fluoro-4-[[4-[4-(4-isocyano-3-methylphenyl)-3-methylphenyl]-3-methylphenyl]methyl]-2-methylbenzene
SMILES[C-]#[N+]c1ccc(-c2ccc(-c3ccc(Cc4ccc(F)c(C)c4)cc3C)cc2C)cc1C
InChIInChI=1S/C30H26FN/c1-19-14-23(18-24-7-12-29(31)21(3)15-24)6-10-27(19)25-8-11-28(20(2)16-25)26-9-13-30(32-5)22(4)17-26/h6-17H,18H2,1-4H3
InChIKeyGQKUGEGWLGAIMV-UHFFFAOYSA-N
XLogP8.53
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.54
LogP ≤ 58.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-4-[2-fluoro-4-[2-fluoro-4-[[3-fluoro-4-[3-fluoro-4-(3-fluoro-4-isocyanophenyl)phenyl]phenyl]methyl]phenyl]phenyl]benzonitrile;methanediamine
CID 162264311
4-[4-[[4-(4-isocyanophenyl)-3-methylphenyl]methyl]-2-methylphenyl]benzonitrile
CID 147505774
4-[(4-fluoro-3-methylphenyl)methyl]aniline
CID 39243567
2-[4-(4-fluoro-3-methylphenyl)phenyl]-5-[7-[4-[4-(4-fluoro-3-methylphenyl)phenyl]-3-methylphenyl]heptyl]-1,3-dimethylbenzene
CID 144502299
2-fluoro-4-[[3-fluoro-4-[3-methyl-4-(4-methylphenyl)phenyl]phenyl]methyl]-1-[3-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]benzene
CID 118260647
1-(3,4-dimethylphenyl)-4-(2,2-dimethylpropyl)-2-methylbenzene
CID 162137474
4-[4-[[4-(4-cyanophenyl)-3-methylphenyl]methyl]-2-methylphenyl]benzonitrile
CID 118245635
N-[[3-fluoro-4-(4-fluoro-3-methylphenyl)phenyl]methyl]propan-1-amine
CID 81447730
1,2-dimethyl-4-[2-methyl-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]benzene
CID 165172707
1-[3-(4-fluoro-3-methylphenyl)furan-2-yl]-N-methylmethanamine
CID 106886849
4-ethyl-1-fluoro-2-isocyanobenzene
CID 159739058
3-[(4-fluoro-3-methylphenyl)methyl]pyridine
CID 175091377

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-[[4-[4-(4-isocyano-3-methylphenyl)-3-methylphenyl]-3-methylphenyl]methyl]-2-methylbenzene?
The IUPAC name of 1-fluoro-4-[[4-[4-(4-isocyano-3-methylphenyl)-3-methylphenyl]-3-methylphenyl]methyl]-2-methylbenzene (CID 161268031) is 1-fluoro-4-[[4-[4-(4-isocyano-3-methylphenyl)-3-methylphenyl]-3-methylphenyl]methyl]-2-methylbenzene.
What is the SMILES notation for 1-fluoro-4-[[4-[4-(4-isocyano-3-methylphenyl)-3-methylphenyl]-3-methylphenyl]methyl]-2-methylbenzene?
The canonical SMILES for 1-fluoro-4-[[4-[4-(4-isocyano-3-methylphenyl)-3-methylphenyl]-3-methylphenyl]methyl]-2-methylbenzene is [C-]#[N+]c1ccc(-c2ccc(-c3ccc(Cc4ccc(F)c(C)c4)cc3C)cc2C)cc1C.
What is the InChIKey of 1-fluoro-4-[[4-[4-(4-isocyano-3-methylphenyl)-3-methylphenyl]-3-methylphenyl]methyl]-2-methylbenzene?
The InChIKey is GQKUGEGWLGAIMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26FN/c1-19-14-23(18-24-7-12-29(31)21(3)15-24)6-10-27(19)25-8-11-28(20(2)16-25)26-9-13-30(32-5)22(4)17-26/h6-17H,18H2,1-4H3.
What are the key properties of 1-fluoro-4-[[4-[4-(4-isocyano-3-methylphenyl)-3-methylphenyl]-3-methylphenyl]methyl]-2-methylbenzene?
1-fluoro-4-[[4-[4-(4-isocyano-3-methylphenyl)-3-methylphenyl]-3-methylphenyl]methyl]-2-methylbenzene has a molecular weight of 419.54 g/mol, XLogP of 8.53, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-[[4-[4-(4-isocyano-3-methylphenyl)-3-methylphenyl]-3-methylphenyl]methyl]-2-methylbenzene is sourced from PubChem (CID 161268031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).