[2-[3-[3,6-bis(cyanoimino)cyclohexa-1,4-dien-1-yl]propyl]-4-cyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide

C19H12N8 — CID 10689316

IUPAC[2-[3-[3,6-bis(cyanoimino)cyclohexa-1,4-dien-1-yl]propyl]-4-cyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide
SMILESN#C/N=C1\C=C/C(=N\C#N)C(CCCC2=C/C(=N/C#N)C=C/C2=N\C#N)=C1
InChIInChI=1S/C19H12N8/c20-10-24-16-4-6-18(26-12-22)14(8-16)2-1-3-15-9-17(25-11-21)5-7-19(15)27-13-23/h4-9H,1-3H2/b24-16+,25-17+,26-18+,27-19+
InChIKeyTYOYBFPSVYPJPX-NMEVMDKFSA-N
MW352.36 g/mol
LogP2.84
Rot. Bonds4

About [2-[3-[3,6-bis(cyanoimino)cyclohexa-1,4-dien-1-yl]propyl]-4-cyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide

[2-[3-[3,6-bis(cyanoimino)cyclohexa-1,4-dien-1-yl]propyl]-4-cyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide (PubChem CID 10689316) has the molecular formula C19H12N8 and a molecular weight of 352.36 g/mol. Its IUPAC name is [2-[3-[3,6-bis(cyanoimino)cyclohexa-1,4-dien-1-yl]propyl]-4-cyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide.

Molecular Properties

Compound Name[2-[3-[3,6-bis(cyanoimino)cyclohexa-1,4-dien-1-yl]propyl]-4-cyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide
PubChem CID10689316
Molecular FormulaC19H12N8
Molecular Weight352.36 g/mol
Exact Mass352.12
IUPAC Name[2-[3-[3,6-bis(cyanoimino)cyclohexa-1,4-dien-1-yl]propyl]-4-cyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide
SMILESN#C/N=C1\C=C/C(=N\C#N)C(CCCC2=C/C(=N/C#N)C=C/C2=N\C#N)=C1
InChIInChI=1S/C19H12N8/c20-10-24-16-4-6-18(26-12-22)14(8-16)2-1-3-15-9-17(25-11-21)5-7-19(15)27-13-23/h4-9H,1-3H2/b24-16+,25-17+,26-18+,27-19+
InChIKeyTYOYBFPSVYPJPX-NMEVMDKFSA-N
XLogP2.84
TPSA144.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.36
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[3-[3,6-bis(cyanoimino)cyclohexa-1,4-dien-1-yl]propyl]-4-cyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide?
The IUPAC name of [2-[3-[3,6-bis(cyanoimino)cyclohexa-1,4-dien-1-yl]propyl]-4-cyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide (CID 10689316) is [2-[3-[3,6-bis(cyanoimino)cyclohexa-1,4-dien-1-yl]propyl]-4-cyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide.
What is the SMILES notation for [2-[3-[3,6-bis(cyanoimino)cyclohexa-1,4-dien-1-yl]propyl]-4-cyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide?
The canonical SMILES for [2-[3-[3,6-bis(cyanoimino)cyclohexa-1,4-dien-1-yl]propyl]-4-cyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide is N#C/N=C1\C=C/C(=N\C#N)C(CCCC2=C/C(=N/C#N)C=C/C2=N\C#N)=C1.
What is the InChIKey of [2-[3-[3,6-bis(cyanoimino)cyclohexa-1,4-dien-1-yl]propyl]-4-cyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide?
The InChIKey is TYOYBFPSVYPJPX-NMEVMDKFSA-N. The full InChI is InChI=1S/C19H12N8/c20-10-24-16-4-6-18(26-12-22)14(8-16)2-1-3-15-9-17(25-11-21)5-7-19(15)27-13-23/h4-9H,1-3H2/b24-16+,25-17+,26-18+,27-19+.
What are the key properties of [2-[3-[3,6-bis(cyanoimino)cyclohexa-1,4-dien-1-yl]propyl]-4-cyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide?
[2-[3-[3,6-bis(cyanoimino)cyclohexa-1,4-dien-1-yl]propyl]-4-cyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide has a molecular weight of 352.36 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[3,6-bis(cyanoimino)cyclohexa-1,4-dien-1-yl]propyl]-4-cyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide is sourced from PubChem (CID 10689316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).