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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Related Compounds

4,9-di(propan-2-yl)pyrene
CID 145027852
3,15-di(propan-2-yl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19,21,23,25(29),26-pentadecaene
CID 59546753
16-tert-butyl-30,42-di(propan-2-yl)pentadecacyclo[26.18.2.22,5.17,14.132,36.03,24.04,21.06,20.08,13.025,47.029,43.031,41.044,48.018,50.040,49]dopentaconta-1,3,5,7(50),8,10,12,14,16,18,20,22,24,26,28,30,32,34,36(49),37,39,41,43,45,47,51-hexacosaene
CID 153474243
ethane;hexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-1(23),2,4,6,8,10,12,14,16,18(24),19,21-dodecaene
CID 90911318
perylene diisocyanate
CID 21242736
(2-propan-2-ylpyren-1-yl)phosphonic acid
CID 150049818
undecacyclo[23.13.1.126,30.02,23.03,12.06,11.010,15.013,22.014,19.035,39.034,40]tetraconta-1(38),2,4,6(11),7,9,12,14(19),15,17,20,22,24,26,28,30(40),31,33,35(39),36-icosaene
CID 12771537
butane;perylene
CID 159762170
4-butan-2-ylpyrene
CID 155644437
3,4-ditert-butyl-1,6-di(propan-2-yl)perylene;3,4-ditert-butyl-1,7-di(propan-2-yl)perylene
CID 159548301
1,2-dibromo-4,9-di(propan-2-yl)pyrene
CID 118917639
isocyanic acid;naphthalene
CID 87060346

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).