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

C20H20N2O2 — CID 11198002

IUPAC(4bR,8aS,10aR)-4b,8,8,10a-tetramethyl-3,7-dioxo-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)CC[C@H]12
InChIInChI=1S/C20H20N2O2/c1-18(2)15-5-6-19(3)8-12(10-21)14(23)7-16(19)20(15,4)9-13(11-22)17(18)24/h7-9,15H,5-6H2,1-4H3/t15-,19-,20-/m1/s1
InChIKeyBQDNSKXHOWSOHH-CDHQVMDDSA-N
MW320.39 g/mol
LogP3.43
Rot. Bonds

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

(4bR,8aS,10aR)-4b,8,8,10a-tetramethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2,6-dicarbonitrile (PubChem CID 11198002) has the molecular formula C20H20N2O2 and a molecular weight of 320.39 g/mol. Its IUPAC name is (4bR,8aS,10aR)-4b,8,8,10a-tetramethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2,6-dicarbonitrile.

Molecular Properties

Compound Name(4bR,8aS,10aR)-4b,8,8,10a-tetramethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2,6-dicarbonitrile
PubChem CID11198002
Molecular FormulaC20H20N2O2
Molecular Weight320.39 g/mol
Exact Mass320.15
IUPAC Name(4bR,8aS,10aR)-4b,8,8,10a-tetramethyl-3,7-dioxo-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)CC[C@H]12
InChIInChI=1S/C20H20N2O2/c1-18(2)15-5-6-19(3)8-12(10-21)14(23)7-16(19)20(15,4)9-13(11-22)17(18)24/h7-9,15H,5-6H2,1-4H3/t15-,19-,20-/m1/s1
InChIKeyBQDNSKXHOWSOHH-CDHQVMDDSA-N
XLogP3.43
TPSA81.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

(4bS,8aR,10aS)-10a-ethynyl-4b,8,8-trimethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2,6-dicarbonitrile
CID 16202704
Cddo-CN
CID 10457534
(4bR,10aR)-10a-ethynyl-4b,8,8-trimethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2,6-dicarbonitrile
CID 24962673
(4bS,8aR,10aS)-4b,8,8,10a-tetramethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2,6-dicarbonitrile
CID 9840075
(4aR,8aR,10aS)-1,1,4a,8a-tetramethyl-2,6-dioxo-10,10a-dihydro-9H-phenanthrene-3-carbonitrile
CID 10171717
(4aS,8aR,10aR)-1,1,4a-trimethyl-2,6-dioxo-8,9,10,10a-tetrahydro-7H-phenanthrene-3,8a-dicarbonitrile
CID 10171839
(4aS,8aS,10aR)-1,1,4a,8a-tetramethyl-2,6-dioxo-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile
CID 10193084
(4aS,8aS,10aR)-1,1,4a,8a-tetramethyl-2,6-dioxo-10,10a-dihydro-9H-phenanthrene-3-carbonitrile
CID 10286260
Steroid scaffold, 9
CID 124221790
rel-(4bR,8aS,10aR)-10a-Ethynyl-4b,8,8-trimethyl-3,7-dioxo-3,4b,7,8,8a,9,10,10a-octahydrophenanthrene-2,6-dicarbonitrile
CID 16202705
(4aR,11bS)-6a-fluoro-4,4,11b-trimethyl-3,10-dioxo-4a,5,6,7,8,9-hexahydrocyclohepta[a]naphthalene-2-carbonitrile
CID 51355450
(4aR,8aR,10aS)-1,1,4a,8a-tetramethyl-2,6-dioxo-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile
CID 54580982

Frequently Asked Questions

What is the IUPAC name of (4bR,8aS,10aR)-4b,8,8,10a-tetramethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2,6-dicarbonitrile?
The IUPAC name of (4bR,8aS,10aR)-4b,8,8,10a-tetramethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2,6-dicarbonitrile (CID 11198002) is (4bR,8aS,10aR)-4b,8,8,10a-tetramethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2,6-dicarbonitrile.
What is the SMILES notation for (4bR,8aS,10aR)-4b,8,8,10a-tetramethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2,6-dicarbonitrile?
The canonical SMILES for (4bR,8aS,10aR)-4b,8,8,10a-tetramethyl-3,7-dioxo-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)CC[C@H]12.
What is the InChIKey of (4bR,8aS,10aR)-4b,8,8,10a-tetramethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2,6-dicarbonitrile?
The InChIKey is BQDNSKXHOWSOHH-CDHQVMDDSA-N. The full InChI is InChI=1S/C20H20N2O2/c1-18(2)15-5-6-19(3)8-12(10-21)14(23)7-16(19)20(15,4)9-13(11-22)17(18)24/h7-9,15H,5-6H2,1-4H3/t15-,19-,20-/m1/s1.
What are the key properties of (4bR,8aS,10aR)-4b,8,8,10a-tetramethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2,6-dicarbonitrile?
(4bR,8aS,10aR)-4b,8,8,10a-tetramethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2,6-dicarbonitrile has a molecular weight of 320.39 g/mol, XLogP of 3.43, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4bR,8aS,10aR)-4b,8,8,10a-tetramethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2,6-dicarbonitrile is sourced from PubChem (CID 11198002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).