6-isocyano-4b,8,8-trimethyl-3,7-dioxo-1-penta-1,3-diynyl-8a,9,10,10a-tetrahydrophenanthrene-2-carbonitrile

C24H20N2O2 — CID 58100914

IUPAC6-isocyano-4b,8,8-trimethyl-3,7-dioxo-1-penta-1,3-diynyl-8a,9,10,10a-tetrahydrophenanthrene-2-carbonitrile
SMILES[C-]#[N+]C1=CC2(C)C3=CC(=O)C(C#N)=C(C#CC#CC)C3CCC2C(C)(C)C1=O
InChIInChI=1S/C24H20N2O2/c1-6-7-8-9-15-16-10-11-21-23(2,3)22(28)19(26-5)13-24(21,4)18(16)12-20(27)17(15)14-25/h12-13,16,21H,10-11H2,1-4H3
InChIKeyDKUGRKOACMXTKN-UHFFFAOYSA-N
MW368.44 g/mol
LogP3.79
Rot. Bonds

About 6-isocyano-4b,8,8-trimethyl-3,7-dioxo-1-penta-1,3-diynyl-8a,9,10,10a-tetrahydrophenanthrene-2-carbonitrile

6-isocyano-4b,8,8-trimethyl-3,7-dioxo-1-penta-1,3-diynyl-8a,9,10,10a-tetrahydrophenanthrene-2-carbonitrile (PubChem CID 58100914) has the molecular formula C24H20N2O2 and a molecular weight of 368.44 g/mol. Its IUPAC name is 6-isocyano-4b,8,8-trimethyl-3,7-dioxo-1-penta-1,3-diynyl-8a,9,10,10a-tetrahydrophenanthrene-2-carbonitrile.

Molecular Properties

Compound Name6-isocyano-4b,8,8-trimethyl-3,7-dioxo-1-penta-1,3-diynyl-8a,9,10,10a-tetrahydrophenanthrene-2-carbonitrile
PubChem CID58100914
Molecular FormulaC24H20N2O2
Molecular Weight368.44 g/mol
Exact Mass368.15
IUPAC Name6-isocyano-4b,8,8-trimethyl-3,7-dioxo-1-penta-1,3-diynyl-8a,9,10,10a-tetrahydrophenanthrene-2-carbonitrile
SMILES[C-]#[N+]C1=CC2(C)C3=CC(=O)C(C#N)=C(C#CC#CC)C3CCC2C(C)(C)C1=O
InChIInChI=1S/C24H20N2O2/c1-6-7-8-9-15-16-10-11-21-23(2,3)22(28)19(26-5)13-24(21,4)18(16)12-20(27)17(15)14-25/h12-13,16,21H,10-11H2,1-4H3
InChIKeyDKUGRKOACMXTKN-UHFFFAOYSA-N
XLogP3.79
TPSA62.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-isocyano-4b,8,8-trimethyl-3,7-dioxo-1-penta-1,3-diynyl-8a,9,10,10a-tetrahydrophenanthrene-2-carbonitrile?
The IUPAC name of 6-isocyano-4b,8,8-trimethyl-3,7-dioxo-1-penta-1,3-diynyl-8a,9,10,10a-tetrahydrophenanthrene-2-carbonitrile (CID 58100914) is 6-isocyano-4b,8,8-trimethyl-3,7-dioxo-1-penta-1,3-diynyl-8a,9,10,10a-tetrahydrophenanthrene-2-carbonitrile.
What is the SMILES notation for 6-isocyano-4b,8,8-trimethyl-3,7-dioxo-1-penta-1,3-diynyl-8a,9,10,10a-tetrahydrophenanthrene-2-carbonitrile?
The canonical SMILES for 6-isocyano-4b,8,8-trimethyl-3,7-dioxo-1-penta-1,3-diynyl-8a,9,10,10a-tetrahydrophenanthrene-2-carbonitrile is [C-]#[N+]C1=CC2(C)C3=CC(=O)C(C#N)=C(C#CC#CC)C3CCC2C(C)(C)C1=O.
What is the InChIKey of 6-isocyano-4b,8,8-trimethyl-3,7-dioxo-1-penta-1,3-diynyl-8a,9,10,10a-tetrahydrophenanthrene-2-carbonitrile?
The InChIKey is DKUGRKOACMXTKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O2/c1-6-7-8-9-15-16-10-11-21-23(2,3)22(28)19(26-5)13-24(21,4)18(16)12-20(27)17(15)14-25/h12-13,16,21H,10-11H2,1-4H3.
What are the key properties of 6-isocyano-4b,8,8-trimethyl-3,7-dioxo-1-penta-1,3-diynyl-8a,9,10,10a-tetrahydrophenanthrene-2-carbonitrile?
6-isocyano-4b,8,8-trimethyl-3,7-dioxo-1-penta-1,3-diynyl-8a,9,10,10a-tetrahydrophenanthrene-2-carbonitrile has a molecular weight of 368.44 g/mol, XLogP of 3.79, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-isocyano-4b,8,8-trimethyl-3,7-dioxo-1-penta-1,3-diynyl-8a,9,10,10a-tetrahydrophenanthrene-2-carbonitrile is sourced from PubChem (CID 58100914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).