(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

C60H65N5O7 — CID 161442684

IUPAC(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
SMILES[C-]#[N+]C1=C[C@]2(C)C3=CC(=O)C(C#N)=C[C@]3(C)CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)C3=CC(=O)C(C(N)=O)=C[C@]3(C)CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)C3=CC(=O)C(C)=C[C@]3(C)CC[C@H]2C(C)(C)C1=O
InChIInChI=1S/C20H22N2O3.C20H20N2O2.C20H23NO2/c1-18(2)14-6-7-19(3)9-11(17(21)25)13(23)8-15(19)20(14,4)10-12(22-5)16(18)24;1-18(2)15-6-7-19(3)9-12(11-21)14(23)8-16(19)20(15,4)10-13(22-5)17(18)24;1-12-10-19(4)8-7-15-18(2,3)17(23)13(21-6)11-20(15,5)16(19)9-14(12)22/h8-10,14H,6-7H2,1-4H3,(H2,21,25);8-10,15H,6-7H2,1-4H3;9-11,15H,7-8H2,1-5H3/t14-,19-,20-;2*15-,19-,20-/m000/s1
InChIKeyVZMJBVJMTFMTAE-TXURUWOJSA-N
MW968.21 g/mol
LogP10.80
Rot. Bonds1

About (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

(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 (PubChem CID 161442684) has the molecular formula C60H65N5O7 and a molecular weight of 968.21 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID161442684
Molecular FormulaC60H65N5O7
Molecular Weight968.21 g/mol
Exact Mass967.49
IUPAC Name(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
SMILES[C-]#[N+]C1=C[C@]2(C)C3=CC(=O)C(C#N)=C[C@]3(C)CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)C3=CC(=O)C(C(N)=O)=C[C@]3(C)CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)C3=CC(=O)C(C)=C[C@]3(C)CC[C@H]2C(C)(C)C1=O
InChIInChI=1S/C20H22N2O3.C20H20N2O2.C20H23NO2/c1-18(2)14-6-7-19(3)9-11(17(21)25)13(23)8-15(19)20(14,4)10-12(22-5)16(18)24;1-18(2)15-6-7-19(3)9-12(11-21)14(23)8-16(19)20(15,4)10-13(22-5)17(18)24;1-12-10-19(4)8-7-15-18(2,3)17(23)13(21-6)11-20(15,5)16(19)9-14(12)22/h8-10,14H,6-7H2,1-4H3,(H2,21,25);8-10,15H,6-7H2,1-4H3;9-11,15H,7-8H2,1-5H3/t14-,19-,20-;2*15-,19-,20-/m000/s1
InChIKeyVZMJBVJMTFMTAE-TXURUWOJSA-N
XLogP10.80
TPSA182.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500968.21
LogP ≤ 510.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

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
(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
(4aS,8aR,10aR)-1,1,4a,8a-tetramethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one;(4aR)-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one;(4bR,8aR,10aS)-6-isocyano-4b,8,8,10a-tetramethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2-carbonitrile
CID 160794498
1H-indole;6-isocyano-4b,8,8-trimethyl-3,7-dioxo-10a-prop-1-ynyl-9,10-dihydro-8aH-phenanthrene-2-carbonitrile
CID 161366366
4b,8,8-trimethyl-3,7-dioxo-10a-sulfanyl-9,10-dihydro-8aH-phenanthrene-2,6-dicarbonitrile
CID 88883489
3,7-diisocyano-1,1,4a-trimethyl-8a-(2-trimethylsilylethynyl)-10,10a-dihydro-9H-phenanthrene-2,6-dione
CID 24989260
3-(3,7-dicyano-1,1,4a-trimethyl-2,6-dioxo-10,10a-dihydro-9H-phenanthren-8a-yl)prop-2-ynoic acid
CID 24956183
methyl (4aR,10aR)-3-isocyano-1,1,4a-trimethyl-2,6-dioxo-8,9,10,10a-tetrahydro-7H-phenanthrene-8a-carboxylate
CID 59214818
(4bS,8aR,10aR)-4b,8,8-trimethyl-3,7-dioxo-10a-prop-2-ynyl-9,10-dihydro-8aH-phenanthrene-2,6-dicarbonitrile
CID 88883513
CID 140592345
CID 140592345
(4aR,6aR,6aS,6bR,8aS,11S,12aS,14bR)-11-(2-aminoacetyl)-2-isocyano-4,4,6a,6b,8a,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione
CID 163612139

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [C-]#[N+]C1=C[C@]2(C)C3=CC(=O)C(C#N)=C[C@]3(C)CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)C3=CC(=O)C(C(N)=O)=C[C@]3(C)CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)C3=CC(=O)C(C)=C[C@]3(C)CC[C@H]2C(C)(C)C1=O.
What is the InChIKey of (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?
The InChIKey is VZMJBVJMTFMTAE-TXURUWOJSA-N. The full InChI is InChI=1S/C20H22N2O3.C20H20N2O2.C20H23NO2/c1-18(2)14-6-7-19(3)9-11(17(21)25)13(23)8-15(19)20(14,4)10-12(22-5)16(18)24;1-18(2)15-6-7-19(3)9-12(11-21)14(23)8-16(19)20(15,4)10-13(22-5)17(18)24;1-12-10-19(4)8-7-15-18(2,3)17(23)13(21-6)11-20(15,5)16(19)9-14(12)22/h8-10,14H,6-7H2,1-4H3,(H2,21,25);8-10,15H,6-7H2,1-4H3;9-11,15H,7-8H2,1-5H3/t14-,19-,20-;2*15-,19-,20-/m000/s1.
What are the key properties of (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?
(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 has a molecular weight of 968.21 g/mol, XLogP of 10.80, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 161442684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).