perylen-1-ylcyanamide

C21H12N2 — CID 57060907

IUPACperylen-1-ylcyanamide
SMILESN#CNc1ccc2cccc3c4cccc5cccc(c1c23)c54
InChIInChI=1S/C21H12N2/c22-12-23-18-11-10-14-6-2-8-16-15-7-1-4-13-5-3-9-17(19(13)15)21(18)20(14)16/h1-11,23H
InChIKeyXGMRRUDMAOWXEG-UHFFFAOYSA-N
MW292.34 g/mol
LogP5.63
Rot. Bonds1

About perylen-1-ylcyanamide

perylen-1-ylcyanamide (PubChem CID 57060907) has the molecular formula C21H12N2 and a molecular weight of 292.34 g/mol. Its IUPAC name is perylen-1-ylcyanamide.

Molecular Properties

Compound Nameperylen-1-ylcyanamide
PubChem CID57060907
Molecular FormulaC21H12N2
Molecular Weight292.34 g/mol
Exact Mass292.10
IUPAC Nameperylen-1-ylcyanamide
SMILESN#CNc1ccc2cccc3c4cccc5cccc(c1c23)c54
InChIInChI=1S/C21H12N2/c22-12-23-18-11-10-14-6-2-8-16-15-7-1-4-13-5-3-9-17(19(13)15)21(18)20(14)16/h1-11,23H
InChIKeyXGMRRUDMAOWXEG-UHFFFAOYSA-N
XLogP5.63
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.34
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', '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

decacyclo[19.13.1.122,26.02,7.03,20.04,17.05,14.06,11.031,35.030,36]hexatriaconta-1(34),2,4(17),5(14),6(11),7,9,12,15,18,20,22,24,26(36),27,29,31(35),32-octadecaene
CID 14087516
benzo[e]pyrene
CID 9128
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
1-chloroperylene;perylene
CID 175592023
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
2-[(pyren-1-ylamino)methylidene]propanedinitrile
CID 101403692
perylene diisocyanate
CID 21242736
1-ethenylperylene
CID 22173667
nonacyclo[14.14.2.02,15.03,12.04,9.05,30.020,32.021,26.027,31]dotriaconta-1(30),2(15),3(12),4(9),5,7,10,13,16,18,20(32),21,23,25,27(31),28-hexadecaene
CID 21087978
3,4-dimethyl-6-(methylamino)perylene-1-carbonitrile
CID 143900645
2-perylen-1-ylacetic acid
CID 161167078
ethane-1,2-diol;perylene
CID 87614452

Frequently Asked Questions

What is the IUPAC name of perylen-1-ylcyanamide?
The IUPAC name of perylen-1-ylcyanamide (CID 57060907) is perylen-1-ylcyanamide.
What is the SMILES notation for perylen-1-ylcyanamide?
The canonical SMILES for perylen-1-ylcyanamide is N#CNc1ccc2cccc3c4cccc5cccc(c1c23)c54.
What is the InChIKey of perylen-1-ylcyanamide?
The InChIKey is XGMRRUDMAOWXEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12N2/c22-12-23-18-11-10-14-6-2-8-16-15-7-1-4-13-5-3-9-17(19(13)15)21(18)20(14)16/h1-11,23H.
What are the key properties of perylen-1-ylcyanamide?
perylen-1-ylcyanamide has a molecular weight of 292.34 g/mol, XLogP of 5.63, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for perylen-1-ylcyanamide is sourced from PubChem (CID 57060907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).