ethane;methane;phenyl cyanate;toluene;bis(tricyclo[5.2.1.02,6]decane)

C50H78N2O2 — CID 158122211

IUPACethane;methane;phenyl cyanate;toluene;bis(tricyclo[5.2.1.02,6]decane)
SMILESC.C1CC2C3CCC(C3)C2C1.C1CC2C3CCC(C3)C2C1.CC.CC.CC.CC.Cc1ccccc1.N#COc1ccccc1.N#COc1ccccc1
InChIInChI=1S/2C10H16.2C7H5NO.C7H8.4C2H6.CH4/c2*1-2-9-7-4-5-8(6-7)10(9)3-1;2*8-6-9-7-4-2-1-3-5-7;1-7-5-3-2-4-6-7;4*1-2;/h2*7-10H,1-6H2;2*1-5H;2-6H,1H3;4*1-2H3;1H4
InChIKeyFRSXKMZABHVKHW-UHFFFAOYSA-N
MW739.19 g/mol
LogP15.49
Rot. Bonds2

About ethane;methane;phenyl cyanate;toluene;bis(tricyclo[5.2.1.02,6]decane)

ethane;methane;phenyl cyanate;toluene;bis(tricyclo[5.2.1.02,6]decane) (PubChem CID 158122211) has the molecular formula C50H78N2O2 and a molecular weight of 739.19 g/mol. Its IUPAC name is ethane;methane;phenyl cyanate;toluene;bis(tricyclo[5.2.1.02,6]decane).

Molecular Properties

Compound Nameethane;methane;phenyl cyanate;toluene;bis(tricyclo[5.2.1.02,6]decane)
PubChem CID158122211
Molecular FormulaC50H78N2O2
Molecular Weight739.19 g/mol
Exact Mass738.61
IUPAC Nameethane;methane;phenyl cyanate;toluene;bis(tricyclo[5.2.1.02,6]decane)
SMILESC.C1CC2C3CCC(C3)C2C1.C1CC2C3CCC(C3)C2C1.CC.CC.CC.CC.Cc1ccccc1.N#COc1ccccc1.N#COc1ccccc1
InChIInChI=1S/2C10H16.2C7H5NO.C7H8.4C2H6.CH4/c2*1-2-9-7-4-5-8(6-7)10(9)3-1;2*8-6-9-7-4-2-1-3-5-7;1-7-5-3-2-4-6-7;4*1-2;/h2*7-10H,1-6H2;2*1-5H;2-6H,1H3;4*1-2H3;1H4
InChIKeyFRSXKMZABHVKHW-UHFFFAOYSA-N
XLogP15.49
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.19
LogP ≤ 515.49
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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Frequently Asked Questions

What is the IUPAC name of ethane;methane;phenyl cyanate;toluene;bis(tricyclo[5.2.1.02,6]decane)?
The IUPAC name of ethane;methane;phenyl cyanate;toluene;bis(tricyclo[5.2.1.02,6]decane) (CID 158122211) is ethane;methane;phenyl cyanate;toluene;bis(tricyclo[5.2.1.02,6]decane).
What is the SMILES notation for ethane;methane;phenyl cyanate;toluene;bis(tricyclo[5.2.1.02,6]decane)?
The canonical SMILES for ethane;methane;phenyl cyanate;toluene;bis(tricyclo[5.2.1.02,6]decane) is C.C1CC2C3CCC(C3)C2C1.C1CC2C3CCC(C3)C2C1.CC.CC.CC.CC.Cc1ccccc1.N#COc1ccccc1.N#COc1ccccc1.
What is the InChIKey of ethane;methane;phenyl cyanate;toluene;bis(tricyclo[5.2.1.02,6]decane)?
The InChIKey is FRSXKMZABHVKHW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H16.2C7H5NO.C7H8.4C2H6.CH4/c2*1-2-9-7-4-5-8(6-7)10(9)3-1;2*8-6-9-7-4-2-1-3-5-7;1-7-5-3-2-4-6-7;4*1-2;/h2*7-10H,1-6H2;2*1-5H;2-6H,1H3;4*1-2H3;1H4.
What are the key properties of ethane;methane;phenyl cyanate;toluene;bis(tricyclo[5.2.1.02,6]decane)?
ethane;methane;phenyl cyanate;toluene;bis(tricyclo[5.2.1.02,6]decane) has a molecular weight of 739.19 g/mol, XLogP of 15.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methane;phenyl cyanate;toluene;bis(tricyclo[5.2.1.02,6]decane) is sourced from PubChem (CID 158122211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).