2-(18,27-dioxo-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene)propanedinitrile

C30H12N2O2 — CID 20603464

IUPAC2-(18,27-dioxo-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene)propanedinitrile
SMILESN#CC(C#N)=C1c2ccccc2-c2c1c1c3ccccc3c(=O)c1c1c2c(=O)c2ccccc21
InChIInChI=1S/C30H12N2O2/c31-13-15(14-32)22-16-7-1-2-8-17(16)23-26(22)24-18-9-3-5-11-20(18)29(33)28(24)25-19-10-4-6-12-21(19)30(34)27(23)25/h1-12H
InChIKeyIEVRTKSHRCJETB-UHFFFAOYSA-N
MW432.44 g/mol
LogP5.72
Rot. Bonds

About 2-(18,27-dioxo-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene)propanedinitrile

2-(18,27-dioxo-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene)propanedinitrile (PubChem CID 20603464) has the molecular formula C30H12N2O2 and a molecular weight of 432.44 g/mol. Its IUPAC name is 2-(18,27-dioxo-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene)propanedinitrile.

Molecular Properties

Compound Name2-(18,27-dioxo-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene)propanedinitrile
PubChem CID20603464
Molecular FormulaC30H12N2O2
Molecular Weight432.44 g/mol
Exact Mass432.09
IUPAC Name2-(18,27-dioxo-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene)propanedinitrile
SMILESN#CC(C#N)=C1c2ccccc2-c2c1c1c3ccccc3c(=O)c1c1c2c(=O)c2ccccc21
InChIInChI=1S/C30H12N2O2/c31-13-15(14-32)22-16-7-1-2-8-17(16)23-26(22)24-18-9-3-5-11-20(18)29(33)28(24)25-19-10-4-6-12-21(19)30(34)27(23)25/h1-12H
InChIKeyIEVRTKSHRCJETB-UHFFFAOYSA-N
XLogP5.72
TPSA81.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.44
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze 2-(18,27-dioxo-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene)propanedinitrile with MolForge

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Related Compounds

heptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene-9,18,21-trione
CID 42643402
2-(2,4-difluoro-1,3-dimethoxyfluoren-9-ylidene)propanedinitrile
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5-amino-7,12-dioxoindeno[1,2-a]fluorene-6-carbonitrile
CID 134975220
2-(2-ethylidene-3-oxoinden-1-ylidene)propanedinitrile
CID 91121184
2-fluoreno[4,3-b][1]benzothiol-7-ylidenepropanedinitrile
CID 142501720
24-phenylhexacyclo[19.2.1.03,8.09,23.013,22.014,19]tetracosa-1(24),3,5,7,9(23),10,12,14,16,18,21-undecaene-2,20-dione
CID 11825708
2-[(2E)-2-(iodomethylidene)-3-oxoinden-1-ylidene]propanedinitrile
CID 135210399
2-[2,3-bis(ethenyl)-4-oxonaphthalen-1-ylidene]propanedinitrile
CID 145410467
2-(2-oxo-3H-inden-1-ylidene)propanedinitrile
CID 135563830
2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)propanedinitrile
CID 13426325
2-(2-amino-1-cyanoindeno[2,1-b]thiophen-4-ylidene)propanedinitrile
CID 102383190
2-[13-(dicyanomethylidene)-10,15,16,25-tetrafluoro-28-heptacyclo[15.11.0.02,14.03,12.04,9.018,27.019,24]octacosa-1,3(12),4,6,8,10,14,16,18(27),19,21,23,25-tridecaenylidene]propanedinitrile
CID 142501639

Frequently Asked Questions

What is the IUPAC name of 2-(18,27-dioxo-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene)propanedinitrile?
The IUPAC name of 2-(18,27-dioxo-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene)propanedinitrile (CID 20603464) is 2-(18,27-dioxo-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene)propanedinitrile.
What is the SMILES notation for 2-(18,27-dioxo-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene)propanedinitrile?
The canonical SMILES for 2-(18,27-dioxo-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene)propanedinitrile is N#CC(C#N)=C1c2ccccc2-c2c1c1c3ccccc3c(=O)c1c1c2c(=O)c2ccccc21.
What is the InChIKey of 2-(18,27-dioxo-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene)propanedinitrile?
The InChIKey is IEVRTKSHRCJETB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H12N2O2/c31-13-15(14-32)22-16-7-1-2-8-17(16)23-26(22)24-18-9-3-5-11-20(18)29(33)28(24)25-19-10-4-6-12-21(19)30(34)27(23)25/h1-12H.
What are the key properties of 2-(18,27-dioxo-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene)propanedinitrile?
2-(18,27-dioxo-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene)propanedinitrile has a molecular weight of 432.44 g/mol, XLogP of 5.72, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(18,27-dioxo-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene)propanedinitrile is sourced from PubChem (CID 20603464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).