perylene diisocyanate

C22H12N2O2-2 — CID 21242736

IUPACperylene diisocyanate
SMILES[N-]=C=O.[N-]=C=O.c1cc2cccc3c4cccc5cccc(c(c1)c23)c54
InChIInChI=1S/C20H12.2CNO/c1-5-13-6-2-11-17-18-12-4-8-14-7-3-10-16(20(14)18)15(9-1)19(13)17;2*2-1-3/h1-12H;;/q;2*-1
InChIKeyWREBBWBHVZXBOE-UHFFFAOYSA-N
MW336.35 g/mol
LogP5.52
Rot. Bonds

About perylene diisocyanate

perylene diisocyanate (PubChem CID 21242736) has the molecular formula C22H12N2O2-2 and a molecular weight of 336.35 g/mol. Its IUPAC name is perylene diisocyanate.

Molecular Properties

Compound Nameperylene diisocyanate
PubChem CID21242736
Molecular FormulaC22H12N2O2-2
Molecular Weight336.35 g/mol
Exact Mass336.09
IUPAC Nameperylene diisocyanate
SMILES[N-]=C=O.[N-]=C=O.c1cc2cccc3c4cccc5cccc(c(c1)c23)c54
InChIInChI=1S/C20H12.2CNO/c1-5-13-6-2-11-17-18-12-4-8-14-7-3-10-16(20(14)18)15(9-1)19(13)17;2*2-1-3/h1-12H;;/q;2*-1
InChIKeyWREBBWBHVZXBOE-UHFFFAOYSA-N
XLogP5.52
TPSA78.74 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.35
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

heptadecacyclo[28.20.2.22,5.26,9.231,34.110,14.135,39.03,26.04,23.07,22.08,19.027,51.032,47.033,44.048,52.018,56.043,53]hexaconta-1(51),2,4,6,8,10,12,14(56),15,17,19,21,23,25,27,29,31(55),32(47),33(44),34(54),35,37,39(53),40,42,45,48(52),49,57,59-triacontaene
CID 86057292
carbamic acid;perylene
CID 22363514
acetic acid;perylene
CID 175230474
butane;perylene
CID 159762170
tridecacyclo[26.12.2.25,8.19,13.129,33.02,24.04,22.06,21.07,18.025,41.038,42.017,44.037,43]hexatetraconta-1(41),2(24),3,5,7,9,11,13(44),14,16,18,20,22,25,27,29,31,33(43),34,36,38(42),39,45-tricosaene
CID 123956616
benzene-1,2-diol;perylene
CID 175494116
ethane-1,2-diol;perylene
CID 87614452
benzo[e]pyrene
CID 9128
furan-2,5-dione;perylene
CID 159629653
1,2,3,4,5,6,7,8-octafluoronaphthalene;perylene
CID 175456398
1,2-dihydroacenaphthylene;perylene
CID 157201241
perylene;phenol
CID 88796717

Frequently Asked Questions

What is the IUPAC name of perylene diisocyanate?
The IUPAC name of perylene diisocyanate (CID 21242736) is perylene diisocyanate.
What is the SMILES notation for perylene diisocyanate?
The canonical SMILES for perylene diisocyanate is [N-]=C=O.[N-]=C=O.c1cc2cccc3c4cccc5cccc(c(c1)c23)c54.
What is the InChIKey of perylene diisocyanate?
The InChIKey is WREBBWBHVZXBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12.2CNO/c1-5-13-6-2-11-17-18-12-4-8-14-7-3-10-16(20(14)18)15(9-1)19(13)17;2*2-1-3/h1-12H;;/q;2*-1.
What are the key properties of perylene diisocyanate?
perylene diisocyanate has a molecular weight of 336.35 g/mol, XLogP of 5.52, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for perylene diisocyanate is sourced from PubChem (CID 21242736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).