perylene-1,2,3,4-tetracarbonitrile;prop-2-enenitrile

C27H11N5 — CID 175298754

IUPACperylene-1,2,3,4-tetracarbonitrile;prop-2-enenitrile
SMILESC=CC#N.N#Cc1c(C#N)c2c(C#N)ccc3c4cccc5cccc(c(c1C#N)c23)c54
InChIInChI=1S/C24H8N4.C3H3N/c25-9-14-7-8-16-15-5-1-3-13-4-2-6-17(21(13)15)23-20(12-28)18(10-26)19(11-27)22(14)24(16)23;1-2-3-4/h1-8H;2H,1H2
InChIKeyXFDALLYVROXOMI-UHFFFAOYSA-N
MW405.42 g/mol
LogP5.92
Rot. Bonds

About perylene-1,2,3,4-tetracarbonitrile;prop-2-enenitrile

perylene-1,2,3,4-tetracarbonitrile;prop-2-enenitrile (PubChem CID 175298754) has the molecular formula C27H11N5 and a molecular weight of 405.42 g/mol. Its IUPAC name is perylene-1,2,3,4-tetracarbonitrile;prop-2-enenitrile.

Molecular Properties

Compound Nameperylene-1,2,3,4-tetracarbonitrile;prop-2-enenitrile
PubChem CID175298754
Molecular FormulaC27H11N5
Molecular Weight405.42 g/mol
Exact Mass405.10
IUPAC Nameperylene-1,2,3,4-tetracarbonitrile;prop-2-enenitrile
SMILESC=CC#N.N#Cc1c(C#N)c2c(C#N)ccc3c4cccc5cccc(c(c1C#N)c23)c54
InChIInChI=1S/C24H8N4.C3H3N/c25-9-14-7-8-16-15-5-1-3-13-4-2-6-17(21(13)15)23-20(12-28)18(10-26)19(11-27)22(14)24(16)23;1-2-3-4/h1-8H;2H,1H2
InChIKeyXFDALLYVROXOMI-UHFFFAOYSA-N
XLogP5.92
TPSA118.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.42
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze perylene-1,2,3,4-tetracarbonitrile;prop-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene-3,4,5,6,10,11-hexacarbonitrile
CID 139436174
naphthalene-1,2,8-tricarbonitrile
CID 54287628
pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene-9,10,11,12-tetracarbonitrile
CID 146436976
carbamoylurea;perylene-3-carbonitrile
CID 87962233
phenanthrene-1,10-dicarbonitrile
CID 170458510
benzene-1,2-dicarbonitrile;prop-2-enenitrile
CID 175057961
4-[10-(4-cyanonaphthalen-1-yl)fluoranthen-7-yl]naphthalene-1-carbonitrile
CID 70854915
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
pyrene-1,2-dicarbonitrile
CID 118251571
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
5-methylnonacyclo[19.11.1.17,11.02,20.04,18.06,16.023,28.029,33.015,34]tetratriaconta-1(32),2,4,6(16),7,9,11,13,15(34),17,19,21,23,25,27,29(33),30-heptadecaene-12-carbonitrile
CID 164933346
phenanthrene-1,2-dicarbonitrile
CID 19041876

Frequently Asked Questions

What is the IUPAC name of perylene-1,2,3,4-tetracarbonitrile;prop-2-enenitrile?
The IUPAC name of perylene-1,2,3,4-tetracarbonitrile;prop-2-enenitrile (CID 175298754) is perylene-1,2,3,4-tetracarbonitrile;prop-2-enenitrile.
What is the SMILES notation for perylene-1,2,3,4-tetracarbonitrile;prop-2-enenitrile?
The canonical SMILES for perylene-1,2,3,4-tetracarbonitrile;prop-2-enenitrile is C=CC#N.N#Cc1c(C#N)c2c(C#N)ccc3c4cccc5cccc(c(c1C#N)c23)c54.
What is the InChIKey of perylene-1,2,3,4-tetracarbonitrile;prop-2-enenitrile?
The InChIKey is XFDALLYVROXOMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H8N4.C3H3N/c25-9-14-7-8-16-15-5-1-3-13-4-2-6-17(21(13)15)23-20(12-28)18(10-26)19(11-27)22(14)24(16)23;1-2-3-4/h1-8H;2H,1H2.
What are the key properties of perylene-1,2,3,4-tetracarbonitrile;prop-2-enenitrile?
perylene-1,2,3,4-tetracarbonitrile;prop-2-enenitrile has a molecular weight of 405.42 g/mol, XLogP of 5.92, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for perylene-1,2,3,4-tetracarbonitrile;prop-2-enenitrile is sourced from PubChem (CID 175298754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).