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

C27H22N2O2 — CID 51355989

IUPAC(4bS,8aR,10aS)-4b,8,8-trimethyl-3,7-dioxo-10a-(2-phenylethynyl)-9,10-dihydro-8aH-phenanthrene-2,6-dicarbonitrile
SMILESCC1(C)C(=O)C(C#N)=C[C@]2(C)C3=CC(=O)C(C#N)=C[C@]3(C#Cc3ccccc3)CC[C@@H]12
InChIInChI=1S/C27H22N2O2/c1-25(2)22-10-12-27(11-9-18-7-5-4-6-8-18)15-19(16-28)21(30)13-23(27)26(22,3)14-20(17-29)24(25)31/h4-8,13-15,22H,10,12H2,1-3H3/t22-,26-,27-/m0/s1
InChIKeyRKJKJPUGMGMUNC-CAVYSCNFSA-N
MW406.49 g/mol
LogP4.46
Rot. Bonds

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

(4bS,8aR,10aS)-4b,8,8-trimethyl-3,7-dioxo-10a-(2-phenylethynyl)-9,10-dihydro-8aH-phenanthrene-2,6-dicarbonitrile (PubChem CID 51355989) has the molecular formula C27H22N2O2 and a molecular weight of 406.49 g/mol. Its IUPAC name is (4bS,8aR,10aS)-4b,8,8-trimethyl-3,7-dioxo-10a-(2-phenylethynyl)-9,10-dihydro-8aH-phenanthrene-2,6-dicarbonitrile.

Molecular Properties

Compound Name(4bS,8aR,10aS)-4b,8,8-trimethyl-3,7-dioxo-10a-(2-phenylethynyl)-9,10-dihydro-8aH-phenanthrene-2,6-dicarbonitrile
PubChem CID51355989
Molecular FormulaC27H22N2O2
Molecular Weight406.49 g/mol
Exact Mass406.17
IUPAC Name(4bS,8aR,10aS)-4b,8,8-trimethyl-3,7-dioxo-10a-(2-phenylethynyl)-9,10-dihydro-8aH-phenanthrene-2,6-dicarbonitrile
SMILESCC1(C)C(=O)C(C#N)=C[C@]2(C)C3=CC(=O)C(C#N)=C[C@]3(C#Cc3ccccc3)CC[C@@H]12
InChIInChI=1S/C27H22N2O2/c1-25(2)22-10-12-27(11-9-18-7-5-4-6-8-18)15-19(16-28)21(30)13-23(27)26(22,3)14-20(17-29)24(25)31/h4-8,13-15,22H,10,12H2,1-3H3/t22-,26-,27-/m0/s1
InChIKeyRKJKJPUGMGMUNC-CAVYSCNFSA-N
XLogP4.46
TPSA81.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4bS,8aR,10aS)-4b,8,8-trimethyl-3,7-dioxo-10a-(2-phenylethynyl)-9,10-dihydro-8aH-phenanthrene-2,6-dicarbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4bS,8aR,10aS)-4b,8,8-trimethyl-3,7-dioxo-10a-(2-phenylethynyl)-9,10-dihydro-8aH-phenanthrene-2,6-dicarbonitrile?
The IUPAC name of (4bS,8aR,10aS)-4b,8,8-trimethyl-3,7-dioxo-10a-(2-phenylethynyl)-9,10-dihydro-8aH-phenanthrene-2,6-dicarbonitrile (CID 51355989) is (4bS,8aR,10aS)-4b,8,8-trimethyl-3,7-dioxo-10a-(2-phenylethynyl)-9,10-dihydro-8aH-phenanthrene-2,6-dicarbonitrile.
What is the SMILES notation for (4bS,8aR,10aS)-4b,8,8-trimethyl-3,7-dioxo-10a-(2-phenylethynyl)-9,10-dihydro-8aH-phenanthrene-2,6-dicarbonitrile?
The canonical SMILES for (4bS,8aR,10aS)-4b,8,8-trimethyl-3,7-dioxo-10a-(2-phenylethynyl)-9,10-dihydro-8aH-phenanthrene-2,6-dicarbonitrile is CC1(C)C(=O)C(C#N)=C[C@]2(C)C3=CC(=O)C(C#N)=C[C@]3(C#Cc3ccccc3)CC[C@@H]12.
What is the InChIKey of (4bS,8aR,10aS)-4b,8,8-trimethyl-3,7-dioxo-10a-(2-phenylethynyl)-9,10-dihydro-8aH-phenanthrene-2,6-dicarbonitrile?
The InChIKey is RKJKJPUGMGMUNC-CAVYSCNFSA-N. The full InChI is InChI=1S/C27H22N2O2/c1-25(2)22-10-12-27(11-9-18-7-5-4-6-8-18)15-19(16-28)21(30)13-23(27)26(22,3)14-20(17-29)24(25)31/h4-8,13-15,22H,10,12H2,1-3H3/t22-,26-,27-/m0/s1.
What are the key properties of (4bS,8aR,10aS)-4b,8,8-trimethyl-3,7-dioxo-10a-(2-phenylethynyl)-9,10-dihydro-8aH-phenanthrene-2,6-dicarbonitrile?
(4bS,8aR,10aS)-4b,8,8-trimethyl-3,7-dioxo-10a-(2-phenylethynyl)-9,10-dihydro-8aH-phenanthrene-2,6-dicarbonitrile has a molecular weight of 406.49 g/mol, XLogP of 4.46, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4bS,8aR,10aS)-4b,8,8-trimethyl-3,7-dioxo-10a-(2-phenylethynyl)-9,10-dihydro-8aH-phenanthrene-2,6-dicarbonitrile is sourced from PubChem (CID 51355989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).