isocyanic acid;triphenylene

C20H14N2O2 — CID 172793040

IUPACisocyanic acid;triphenylene
SMILESN=C=O.N=C=O.c1ccc2c(c1)c1ccccc1c1ccccc21
InChIInChI=1S/C18H12.2CHNO/c1-2-8-14-13(7-1)15-9-3-4-11-17(15)18-12-6-5-10-16(14)18;2*2-1-3/h1-12H;2*2H
InChIKeyPVGQZBBSRYNMGS-UHFFFAOYSA-N
MW314.34 g/mol
LogP4.95
Rot. Bonds

About isocyanic acid;triphenylene

isocyanic acid;triphenylene (PubChem CID 172793040) has the molecular formula C20H14N2O2 and a molecular weight of 314.34 g/mol. Its IUPAC name is isocyanic acid;triphenylene.

Molecular Properties

Compound Nameisocyanic acid;triphenylene
PubChem CID172793040
Molecular FormulaC20H14N2O2
Molecular Weight314.34 g/mol
Exact Mass314.11
IUPAC Nameisocyanic acid;triphenylene
SMILESN=C=O.N=C=O.c1ccc2c(c1)c1ccccc1c1ccccc21
InChIInChI=1S/C18H12.2CHNO/c1-2-8-14-13(7-1)15-9-3-4-11-17(15)18-12-6-5-10-16(14)18;2*2-1-3/h1-12H;2*2H
InChIKeyPVGQZBBSRYNMGS-UHFFFAOYSA-N
XLogP4.95
TPSA81.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of isocyanic acid;triphenylene?
The IUPAC name of isocyanic acid;triphenylene (CID 172793040) is isocyanic acid;triphenylene.
What is the SMILES notation for isocyanic acid;triphenylene?
The canonical SMILES for isocyanic acid;triphenylene is N=C=O.N=C=O.c1ccc2c(c1)c1ccccc1c1ccccc21.
What is the InChIKey of isocyanic acid;triphenylene?
The InChIKey is PVGQZBBSRYNMGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12.2CHNO/c1-2-8-14-13(7-1)15-9-3-4-11-17(15)18-12-6-5-10-16(14)18;2*2-1-3/h1-12H;2*2H.
What are the key properties of isocyanic acid;triphenylene?
isocyanic acid;triphenylene has a molecular weight of 314.34 g/mol, XLogP of 4.95, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for isocyanic acid;triphenylene is sourced from PubChem (CID 172793040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).