1,2-di(propan-2-yl)perylene;isocyanic acid

C28H26N2O2 — CID 174845747

IUPAC1,2-di(propan-2-yl)perylene;isocyanic acid
SMILESCC(C)c1cc2cccc3c4cccc5cccc(c(c1C(C)C)c23)c54.N=C=O.N=C=O
InChIInChI=1S/C26H24.2CHNO/c1-15(2)22-14-18-10-7-12-20-19-11-5-8-17-9-6-13-21(24(17)19)26(25(18)20)23(22)16(3)4;2*2-1-3/h5-16H,1-4H3;2*2H
InChIKeyXRXPESRGRIROCU-UHFFFAOYSA-N
MW422.53 g/mol
LogP7.79
Rot. Bonds2

About 1,2-di(propan-2-yl)perylene;isocyanic acid

1,2-di(propan-2-yl)perylene;isocyanic acid (PubChem CID 174845747) has the molecular formula C28H26N2O2 and a molecular weight of 422.53 g/mol. Its IUPAC name is 1,2-di(propan-2-yl)perylene;isocyanic acid.

Molecular Properties

Compound Name1,2-di(propan-2-yl)perylene;isocyanic acid
PubChem CID174845747
Molecular FormulaC28H26N2O2
Molecular Weight422.53 g/mol
Exact Mass422.20
IUPAC Name1,2-di(propan-2-yl)perylene;isocyanic acid
SMILESCC(C)c1cc2cccc3c4cccc5cccc(c(c1C(C)C)c23)c54.N=C=O.N=C=O
InChIInChI=1S/C26H24.2CHNO/c1-15(2)22-14-18-10-7-12-20-19-11-5-8-17-9-6-13-21(24(17)19)26(25(18)20)23(22)16(3)4;2*2-1-3/h5-16H,1-4H3;2*2H
InChIKeyXRXPESRGRIROCU-UHFFFAOYSA-N
XLogP7.79
TPSA81.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.53
LogP ≤ 57.79
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_2', '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 1,2-di(propan-2-yl)perylene;isocyanic acid?
The IUPAC name of 1,2-di(propan-2-yl)perylene;isocyanic acid (CID 174845747) is 1,2-di(propan-2-yl)perylene;isocyanic acid.
What is the SMILES notation for 1,2-di(propan-2-yl)perylene;isocyanic acid?
The canonical SMILES for 1,2-di(propan-2-yl)perylene;isocyanic acid is CC(C)c1cc2cccc3c4cccc5cccc(c(c1C(C)C)c23)c54.N=C=O.N=C=O.
What is the InChIKey of 1,2-di(propan-2-yl)perylene;isocyanic acid?
The InChIKey is XRXPESRGRIROCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24.2CHNO/c1-15(2)22-14-18-10-7-12-20-19-11-5-8-17-9-6-13-21(24(17)19)26(25(18)20)23(22)16(3)4;2*2-1-3/h5-16H,1-4H3;2*2H.
What are the key properties of 1,2-di(propan-2-yl)perylene;isocyanic acid?
1,2-di(propan-2-yl)perylene;isocyanic acid has a molecular weight of 422.53 g/mol, XLogP of 7.79, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-di(propan-2-yl)perylene;isocyanic acid is sourced from PubChem (CID 174845747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).