methane;phenyl cyanate;propane

C29H39N3O3 — CID 158347144

IUPACmethane;phenyl cyanate;propane
SMILESC.C.CCC.CCC.N#COc1ccccc1.N#COc1ccccc1.N#COc1ccccc1
InChIInChI=1S/3C7H5NO.2C3H8.2CH4/c3*8-6-9-7-4-2-1-3-5-7;2*1-3-2;;/h3*1-5H;2*3H2,1-2H3;2*1H4
InChIKeyGRWIFOJXARVDGD-UHFFFAOYSA-N
MW477.65 g/mol
LogP8.74
Rot. Bonds3

About methane;phenyl cyanate;propane

methane;phenyl cyanate;propane (PubChem CID 158347144) has the molecular formula C29H39N3O3 and a molecular weight of 477.65 g/mol. Its IUPAC name is methane;phenyl cyanate;propane.

Molecular Properties

Compound Namemethane;phenyl cyanate;propane
PubChem CID158347144
Molecular FormulaC29H39N3O3
Molecular Weight477.65 g/mol
Exact Mass477.30
IUPAC Namemethane;phenyl cyanate;propane
SMILESC.C.CCC.CCC.N#COc1ccccc1.N#COc1ccccc1.N#COc1ccccc1
InChIInChI=1S/3C7H5NO.2C3H8.2CH4/c3*8-6-9-7-4-2-1-3-5-7;2*1-3-2;;/h3*1-5H;2*3H2,1-2H3;2*1H4
InChIKeyGRWIFOJXARVDGD-UHFFFAOYSA-N
XLogP8.74
TPSA99.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.65
LogP ≤ 58.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethane;ethynoxybenzene;phenyl cyanate;propane
CID 90970568
1-ethyl-4-(4-ethylphenyl)benzene;phenyl cyanate
CID 157087035
(2-methylphenyl) cyanate;phenyl cyanate
CID 142108602
1,3-di(propan-2-yl)benzene;phenyl cyanate
CID 159209579
ethane;phenoxybenzene;propane
CID 90923491
ethane;methane;phenyl cyanate;toluene;bis(tricyclo[5.2.1.02,6]decane)
CID 158122211
anisole;argon;propane
CID 165043377
[4-(dimethylamino)phenyl] cyanate
CID 143832425
[4-[3-(4-cyanatophenyl)propyl]phenyl] cyanate
CID 23051751
[4-(cyanomethyl)phenyl] cyanate
CID 67151191
oxalonitrile;phenoxyphosphane
CID 174657403
(3-diphenylphosphorylphenyl) cyanate
CID 164761043

Frequently Asked Questions

What is the IUPAC name of methane;phenyl cyanate;propane?
The IUPAC name of methane;phenyl cyanate;propane (CID 158347144) is methane;phenyl cyanate;propane.
What is the SMILES notation for methane;phenyl cyanate;propane?
The canonical SMILES for methane;phenyl cyanate;propane is C.C.CCC.CCC.N#COc1ccccc1.N#COc1ccccc1.N#COc1ccccc1.
What is the InChIKey of methane;phenyl cyanate;propane?
The InChIKey is GRWIFOJXARVDGD-UHFFFAOYSA-N. The full InChI is InChI=1S/3C7H5NO.2C3H8.2CH4/c3*8-6-9-7-4-2-1-3-5-7;2*1-3-2;;/h3*1-5H;2*3H2,1-2H3;2*1H4.
What are the key properties of methane;phenyl cyanate;propane?
methane;phenyl cyanate;propane has a molecular weight of 477.65 g/mol, XLogP of 8.74, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methane;phenyl cyanate;propane is sourced from PubChem (CID 158347144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).