3,7-diisocyano-1,1,4a-trimethyl-8a-(2-trimethylsilylethynyl)-10,10a-dihydro-9H-phenanthrene-2,6-dione

C24H26N2O2Si — CID 24989260

IUPAC3,7-diisocyano-1,1,4a-trimethyl-8a-(2-trimethylsilylethynyl)-10,10a-dihydro-9H-phenanthrene-2,6-dione
SMILES[C-]#[N+]C1=CC2(C#C[Si](C)(C)C)CCC3C(C)(C)C(=O)C([N+]#[C-])=CC3(C)C2=CC1=O
InChIInChI=1S/C24H26N2O2Si/c1-22(2)19-9-10-24(11-12-29(6,7)8)15-16(25-4)18(27)13-20(24)23(19,3)14-17(26-5)21(22)28/h13-15,19H,9-10H2,1-3,6-8H3
InChIKeyTXWYJXACHZBFAP-UHFFFAOYSA-N
MW402.57 g/mol
LogP4.99
Rot. Bonds

About 3,7-diisocyano-1,1,4a-trimethyl-8a-(2-trimethylsilylethynyl)-10,10a-dihydro-9H-phenanthrene-2,6-dione

3,7-diisocyano-1,1,4a-trimethyl-8a-(2-trimethylsilylethynyl)-10,10a-dihydro-9H-phenanthrene-2,6-dione (PubChem CID 24989260) has the molecular formula C24H26N2O2Si and a molecular weight of 402.57 g/mol. Its IUPAC name is 3,7-diisocyano-1,1,4a-trimethyl-8a-(2-trimethylsilylethynyl)-10,10a-dihydro-9H-phenanthrene-2,6-dione.

Molecular Properties

Compound Name3,7-diisocyano-1,1,4a-trimethyl-8a-(2-trimethylsilylethynyl)-10,10a-dihydro-9H-phenanthrene-2,6-dione
PubChem CID24989260
Molecular FormulaC24H26N2O2Si
Molecular Weight402.57 g/mol
Exact Mass402.18
IUPAC Name3,7-diisocyano-1,1,4a-trimethyl-8a-(2-trimethylsilylethynyl)-10,10a-dihydro-9H-phenanthrene-2,6-dione
SMILES[C-]#[N+]C1=CC2(C#C[Si](C)(C)C)CCC3C(C)(C)C(=O)C([N+]#[C-])=CC3(C)C2=CC1=O
InChIInChI=1S/C24H26N2O2Si/c1-22(2)19-9-10-24(11-12-29(6,7)8)15-16(25-4)18(27)13-20(24)23(19,3)14-17(26-5)21(22)28/h13-15,19H,9-10H2,1-3,6-8H3
InChIKeyTXWYJXACHZBFAP-UHFFFAOYSA-N
XLogP4.99
TPSA42.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.57
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4bR,8aR,10aS)-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-10a-(4-trimethylsilylbuta-1,3-diynyl)-9,10-dihydro-8aH-phenanthrene-2-carbonitrile
CID 59301062
6-isocyano-4b,8,8-trimethyl-3,7-dioxo-10a-prop-1-ynyl-9,10-dihydro-8aH-phenanthrene-2-carbonitrile
CID 159788955
(4bR,8aR,10aS)-10a-[3-(dimethylamino)prop-1-ynyl]-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2-carbonitrile
CID 59301093
1H-indole;6-isocyano-4b,8,8-trimethyl-3,7-dioxo-10a-prop-1-ynyl-9,10-dihydro-8aH-phenanthrene-2-carbonitrile
CID 161366366
(4aS,8aS,10aR)-8a-(hydroxymethyl)-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one;(4bS,8aR,10aR)-10a-(2-chloroethenyl)-4b,8,8-trimethylspiro[1,2,3,5,6,8a,9,10-octahydrophenanthrene-7,2'-1,3-dioxolane];(4bR,8aR,10aS)-10a-ethynyl-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2-carbonitrile;(4bR,8aR,10aR)-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-10a-(2-trimethylsilylethynyl)-9,10-dihydro-8aH-phenanthrene-2-carbonitrile
CID 160597447
methyl (4aR,10aR)-3-isocyano-1,1,4a-trimethyl-2,6-dioxo-8,9,10,10a-tetrahydro-7H-phenanthrene-8a-carboxylate
CID 59214818
3-(3,7-dicyano-1,1,4a-trimethyl-2,6-dioxo-10,10a-dihydro-9H-phenanthren-8a-yl)prop-2-ynoic acid
CID 24956183
(4aR,6aR,6aS,6bR,8aS,12aS,14bR)-8a-(dimethylamino)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione
CID 59203289
(4aR,8aS,10aR)-3-isocyano-1,1,4a,7,8a-pentamethyl-10,10a-dihydro-9H-phenanthrene-2,6-dione;(4bR,8aR,10aS)-6-isocyano-4b,8,8,10a-tetramethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2-carbonitrile;(4bR,8aR,10aS)-6-isocyano-4b,8,8,10a-tetramethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2-carboxamide
CID 161442684
CID 140592345
CID 140592345
CID 140675934
CID 140675934
(4aR,8aR,10aR)-8a-(hydroxymethyl)-1,1,4a-trimethyl-6,7,8,9,10,10a-hexahydrophenanthren-2-one;bis((4aS,8aS,10aR)-8a-(hydroxymethyl)-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one);[(4R,4'aS,5R,8'aS,10'aR)-1',1',4,4'a,5-pentamethylspiro[1,3-dioxolane-2,2'-3,4,6,7,8,9,10,10a-octahydrophenanthrene]-8'a-yl]methanol;(4aS,10aR)-8a-(hydroxymethyl)-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one;(4aR)-8a-(hydroxymethyl)-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one;[(4R,4'aR,5R)-1',1',4,4'a,5-pentamethylspiro[1,3-dioxolane-2,2'-3,4,6,7,8,9,10,10a-octahydrophenanthrene]-8'a-yl]methanol;(4bS,8aR,10aR)-10a-(2-chloroethenyl)-4b,8,8-trimethylspiro[1,2,3,5,6,8a,9,10-octahydrophenanthrene-7,2'-1,3-dioxolane];(4bR,8aR,10aS)-10a-ethynyl-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2-carbonitrile;(4bR,8aR,10aR)-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-10a-(2-trimethylsilylethynyl)-9,10-dihydro-8aH-phenanthrene-2-carbonitrile;(4bS,10aS)-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-10a-(2-trimethylsilylethynyl)-9,10-dihydro-8aH-phenanthrene-2-carbonitrile;(2R,3S)-butane-2,3-diol;methane
CID 159591138

Frequently Asked Questions

What is the IUPAC name of 3,7-diisocyano-1,1,4a-trimethyl-8a-(2-trimethylsilylethynyl)-10,10a-dihydro-9H-phenanthrene-2,6-dione?
The IUPAC name of 3,7-diisocyano-1,1,4a-trimethyl-8a-(2-trimethylsilylethynyl)-10,10a-dihydro-9H-phenanthrene-2,6-dione (CID 24989260) is 3,7-diisocyano-1,1,4a-trimethyl-8a-(2-trimethylsilylethynyl)-10,10a-dihydro-9H-phenanthrene-2,6-dione.
What is the SMILES notation for 3,7-diisocyano-1,1,4a-trimethyl-8a-(2-trimethylsilylethynyl)-10,10a-dihydro-9H-phenanthrene-2,6-dione?
The canonical SMILES for 3,7-diisocyano-1,1,4a-trimethyl-8a-(2-trimethylsilylethynyl)-10,10a-dihydro-9H-phenanthrene-2,6-dione is [C-]#[N+]C1=CC2(C#C[Si](C)(C)C)CCC3C(C)(C)C(=O)C([N+]#[C-])=CC3(C)C2=CC1=O.
What is the InChIKey of 3,7-diisocyano-1,1,4a-trimethyl-8a-(2-trimethylsilylethynyl)-10,10a-dihydro-9H-phenanthrene-2,6-dione?
The InChIKey is TXWYJXACHZBFAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O2Si/c1-22(2)19-9-10-24(11-12-29(6,7)8)15-16(25-4)18(27)13-20(24)23(19,3)14-17(26-5)21(22)28/h13-15,19H,9-10H2,1-3,6-8H3.
What are the key properties of 3,7-diisocyano-1,1,4a-trimethyl-8a-(2-trimethylsilylethynyl)-10,10a-dihydro-9H-phenanthrene-2,6-dione?
3,7-diisocyano-1,1,4a-trimethyl-8a-(2-trimethylsilylethynyl)-10,10a-dihydro-9H-phenanthrene-2,6-dione has a molecular weight of 402.57 g/mol, XLogP of 4.99, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-diisocyano-1,1,4a-trimethyl-8a-(2-trimethylsilylethynyl)-10,10a-dihydro-9H-phenanthrene-2,6-dione is sourced from PubChem (CID 24989260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).