(2Z)-2-[(10E)-2,6-diazido-10-[cyano(isocyano)methylidene]anthracen-9-ylidene]-2-isocyanoacetonitrile

C20H6N10 — CID 58083832

IUPAC(2Z)-2-[(10E)-2,6-diazido-10-[cyano(isocyano)methylidene]anthracen-9-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=c1\c2cc(N=[N+]=[N-])ccc2/c(=C(/C#N)[N+]#[C-])c2cc(N=[N+]=[N-])ccc12
InChIInChI=1S/C20H6N10/c1-25-17(9-21)19-13-5-3-12(28-30-24)8-16(13)20(18(10-22)26-2)14-6-4-11(27-29-23)7-15(14)19/h3-8H/b19-17-,20-18+
InChIKeyBBOOKWWCRCTPNI-YAFCTCPESA-N
MW386.34 g/mol
LogP4.98
Rot. Bonds2

About (2Z)-2-[(10E)-2,6-diazido-10-[cyano(isocyano)methylidene]anthracen-9-ylidene]-2-isocyanoacetonitrile

(2Z)-2-[(10E)-2,6-diazido-10-[cyano(isocyano)methylidene]anthracen-9-ylidene]-2-isocyanoacetonitrile (PubChem CID 58083832) has the molecular formula C20H6N10 and a molecular weight of 386.34 g/mol. Its IUPAC name is (2Z)-2-[(10E)-2,6-diazido-10-[cyano(isocyano)methylidene]anthracen-9-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

Compound Name(2Z)-2-[(10E)-2,6-diazido-10-[cyano(isocyano)methylidene]anthracen-9-ylidene]-2-isocyanoacetonitrile
PubChem CID58083832
Molecular FormulaC20H6N10
Molecular Weight386.34 g/mol
Exact Mass386.08
IUPAC Name(2Z)-2-[(10E)-2,6-diazido-10-[cyano(isocyano)methylidene]anthracen-9-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=c1\c2cc(N=[N+]=[N-])ccc2/c(=C(/C#N)[N+]#[C-])c2cc(N=[N+]=[N-])ccc12
InChIInChI=1S/C20H6N10/c1-25-17(9-21)19-13-5-3-12(28-30-24)8-16(13)20(18(10-22)26-2)14-6-4-11(27-29-23)7-15(14)19/h3-8H/b19-17-,20-18+
InChIKeyBBOOKWWCRCTPNI-YAFCTCPESA-N
XLogP4.98
TPSA153.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.34
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(10E)-2,6-diazido-10-[cyano(isocyano)methylidene]anthracen-9-ylidene]-2-isocyanoacetonitrile?
The IUPAC name of (2Z)-2-[(10E)-2,6-diazido-10-[cyano(isocyano)methylidene]anthracen-9-ylidene]-2-isocyanoacetonitrile (CID 58083832) is (2Z)-2-[(10E)-2,6-diazido-10-[cyano(isocyano)methylidene]anthracen-9-ylidene]-2-isocyanoacetonitrile.
What is the SMILES notation for (2Z)-2-[(10E)-2,6-diazido-10-[cyano(isocyano)methylidene]anthracen-9-ylidene]-2-isocyanoacetonitrile?
The canonical SMILES for (2Z)-2-[(10E)-2,6-diazido-10-[cyano(isocyano)methylidene]anthracen-9-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]/C(C#N)=c1\c2cc(N=[N+]=[N-])ccc2/c(=C(/C#N)[N+]#[C-])c2cc(N=[N+]=[N-])ccc12.
What is the InChIKey of (2Z)-2-[(10E)-2,6-diazido-10-[cyano(isocyano)methylidene]anthracen-9-ylidene]-2-isocyanoacetonitrile?
The InChIKey is BBOOKWWCRCTPNI-YAFCTCPESA-N. The full InChI is InChI=1S/C20H6N10/c1-25-17(9-21)19-13-5-3-12(28-30-24)8-16(13)20(18(10-22)26-2)14-6-4-11(27-29-23)7-15(14)19/h3-8H/b19-17-,20-18+.
What are the key properties of (2Z)-2-[(10E)-2,6-diazido-10-[cyano(isocyano)methylidene]anthracen-9-ylidene]-2-isocyanoacetonitrile?
(2Z)-2-[(10E)-2,6-diazido-10-[cyano(isocyano)methylidene]anthracen-9-ylidene]-2-isocyanoacetonitrile has a molecular weight of 386.34 g/mol, XLogP of 4.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(10E)-2,6-diazido-10-[cyano(isocyano)methylidene]anthracen-9-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 58083832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).