(4bR,10aR)-10a-ethynyl-4b,8,8-trimethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2,6-dicarbonitrile

C21H18N2O2 — CID 24962673

IUPAC(4bR,10aR)-10a-ethynyl-4b,8,8-trimethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2,6-dicarbonitrile
SMILESC#C[C@@]12C=C(C#N)C(=O)C=C1[C@]1(C)C=C(C#N)C(=O)C(C)(C)C1CC2
InChIInChI=1S/C21H18N2O2/c1-5-21-7-6-16-19(2,3)18(25)14(12-23)9-20(16,4)17(21)8-15(24)13(10-21)11-22/h1,8-10,16H,6-7H2,2-4H3/t16?,20-,21-/m1/s1
InChIKeyISZIRXMFUSQQOS-FPDAJAHMSA-N
MW330.39 g/mol
LogP3.04
Rot. Bonds

About (4bR,10aR)-10a-ethynyl-4b,8,8-trimethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2,6-dicarbonitrile

(4bR,10aR)-10a-ethynyl-4b,8,8-trimethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2,6-dicarbonitrile (PubChem CID 24962673) has the molecular formula C21H18N2O2 and a molecular weight of 330.39 g/mol. Its IUPAC name is (4bR,10aR)-10a-ethynyl-4b,8,8-trimethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2,6-dicarbonitrile.

Molecular Properties

Compound Name(4bR,10aR)-10a-ethynyl-4b,8,8-trimethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2,6-dicarbonitrile
PubChem CID24962673
Molecular FormulaC21H18N2O2
Molecular Weight330.39 g/mol
Exact Mass330.14
IUPAC Name(4bR,10aR)-10a-ethynyl-4b,8,8-trimethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2,6-dicarbonitrile
SMILESC#C[C@@]12C=C(C#N)C(=O)C=C1[C@]1(C)C=C(C#N)C(=O)C(C)(C)C1CC2
InChIInChI=1S/C21H18N2O2/c1-5-21-7-6-16-19(2,3)18(25)14(12-23)9-20(16,4)17(21)8-15(24)13(10-21)11-22/h1,8-10,16H,6-7H2,2-4H3/t16?,20-,21-/m1/s1
InChIKeyISZIRXMFUSQQOS-FPDAJAHMSA-N
XLogP3.04
TPSA81.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4bR,10aR)-10a-ethynyl-4b,8,8-trimethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2,6-dicarbonitrile?
The IUPAC name of (4bR,10aR)-10a-ethynyl-4b,8,8-trimethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2,6-dicarbonitrile (CID 24962673) is (4bR,10aR)-10a-ethynyl-4b,8,8-trimethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2,6-dicarbonitrile.
What is the SMILES notation for (4bR,10aR)-10a-ethynyl-4b,8,8-trimethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2,6-dicarbonitrile?
The canonical SMILES for (4bR,10aR)-10a-ethynyl-4b,8,8-trimethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2,6-dicarbonitrile is C#C[C@@]12C=C(C#N)C(=O)C=C1[C@]1(C)C=C(C#N)C(=O)C(C)(C)C1CC2.
What is the InChIKey of (4bR,10aR)-10a-ethynyl-4b,8,8-trimethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2,6-dicarbonitrile?
The InChIKey is ISZIRXMFUSQQOS-FPDAJAHMSA-N. The full InChI is InChI=1S/C21H18N2O2/c1-5-21-7-6-16-19(2,3)18(25)14(12-23)9-20(16,4)17(21)8-15(24)13(10-21)11-22/h1,8-10,16H,6-7H2,2-4H3/t16?,20-,21-/m1/s1.
What are the key properties of (4bR,10aR)-10a-ethynyl-4b,8,8-trimethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2,6-dicarbonitrile?
(4bR,10aR)-10a-ethynyl-4b,8,8-trimethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2,6-dicarbonitrile has a molecular weight of 330.39 g/mol, XLogP of 3.04, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4bR,10aR)-10a-ethynyl-4b,8,8-trimethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2,6-dicarbonitrile is sourced from PubChem (CID 24962673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).