1-ethyl-4-(4-ethylphenyl)benzene;phenyl cyanate

C30H28N2O2 — CID 157087035

IUPAC1-ethyl-4-(4-ethylphenyl)benzene;phenyl cyanate
SMILESCCc1ccc(-c2ccc(CC)cc2)cc1.N#COc1ccccc1.N#COc1ccccc1
InChIInChI=1S/C16H18.2C7H5NO/c1-3-13-5-9-15(10-6-13)16-11-7-14(4-2)8-12-16;2*8-6-9-7-4-2-1-3-5-7/h5-12H,3-4H2,1-2H3;2*1-5H
InChIKeyAEFBUZGXHPSDIH-UHFFFAOYSA-N
MW448.57 g/mol
LogP7.57
Rot. Bonds5

About 1-ethyl-4-(4-ethylphenyl)benzene;phenyl cyanate

1-ethyl-4-(4-ethylphenyl)benzene;phenyl cyanate (PubChem CID 157087035) has the molecular formula C30H28N2O2 and a molecular weight of 448.57 g/mol. Its IUPAC name is 1-ethyl-4-(4-ethylphenyl)benzene;phenyl cyanate.

Molecular Properties

Compound Name1-ethyl-4-(4-ethylphenyl)benzene;phenyl cyanate
PubChem CID157087035
Molecular FormulaC30H28N2O2
Molecular Weight448.57 g/mol
Exact Mass448.22
IUPAC Name1-ethyl-4-(4-ethylphenyl)benzene;phenyl cyanate
SMILESCCc1ccc(-c2ccc(CC)cc2)cc1.N#COc1ccccc1.N#COc1ccccc1
InChIInChI=1S/C16H18.2C7H5NO/c1-3-13-5-9-15(10-6-13)16-11-7-14(4-2)8-12-16;2*8-6-9-7-4-2-1-3-5-7/h5-12H,3-4H2,1-2H3;2*1-5H
InChIKeyAEFBUZGXHPSDIH-UHFFFAOYSA-N
XLogP7.57
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.57
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

methane;phenyl cyanate;propane
CID 158347144
bicyclo[2.2.0]hexa-1,3,5-triene;ethylbenzene
CID 175075360
ethane;ethynoxybenzene;phenyl cyanate;propane
CID 90970568
ethane;1-ethyl-4-phenylbenzene;methane
CID 142852812
acetylene;1-ethyl-4-phenylbenzene
CID 175126841
[4-[4-[5-[4-(4-cyanatophenyl)phenyl]pentyl]phenyl]phenyl] cyanate
CID 154951702
1-(4-ethylphenyl)-3,5-diphenylbenzene
CID 123998830
ethylbenzene;oxalonitrile;sulfane
CID 174327250
4-ethyl-N-[4-[4-[4-(4-ethyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]phenyl]-N-(4-phenylphenyl)aniline
CID 121323857
1-ethyl-4-(4-ethylphenyl)benzene;methane;bis(1-phenoxypropan-2-ol)
CID 91213625
(2-methylphenyl) cyanate;phenyl cyanate
CID 142108602
(4-ethylphenyl) (4-phenylphenyl) carbonate
CID 118690250

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-(4-ethylphenyl)benzene;phenyl cyanate?
The IUPAC name of 1-ethyl-4-(4-ethylphenyl)benzene;phenyl cyanate (CID 157087035) is 1-ethyl-4-(4-ethylphenyl)benzene;phenyl cyanate.
What is the SMILES notation for 1-ethyl-4-(4-ethylphenyl)benzene;phenyl cyanate?
The canonical SMILES for 1-ethyl-4-(4-ethylphenyl)benzene;phenyl cyanate is CCc1ccc(-c2ccc(CC)cc2)cc1.N#COc1ccccc1.N#COc1ccccc1.
What is the InChIKey of 1-ethyl-4-(4-ethylphenyl)benzene;phenyl cyanate?
The InChIKey is AEFBUZGXHPSDIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18.2C7H5NO/c1-3-13-5-9-15(10-6-13)16-11-7-14(4-2)8-12-16;2*8-6-9-7-4-2-1-3-5-7/h5-12H,3-4H2,1-2H3;2*1-5H.
What are the key properties of 1-ethyl-4-(4-ethylphenyl)benzene;phenyl cyanate?
1-ethyl-4-(4-ethylphenyl)benzene;phenyl cyanate has a molecular weight of 448.57 g/mol, XLogP of 7.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-(4-ethylphenyl)benzene;phenyl cyanate is sourced from PubChem (CID 157087035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).