6-isocyano-4b,8,8-trimethyl-3,7-dioxo-10a-prop-1-ynyl-9,10-dihydro-8aH-phenanthrene-2-carbonitrile

C44H40N4O4 — CID 159788955

IUPAC6-isocyano-4b,8,8-trimethyl-3,7-dioxo-10a-prop-1-ynyl-9,10-dihydro-8aH-phenanthrene-2-carbonitrile
SMILES[C-]#[N+]C1=CC2(C)C3=CC(=O)C(C#N)=CC3(C#CC)CCC2C(C)(C)C1=O.[C-]#[N+]C1=CC2(C)C3=CC(=O)C(C#N)=CC3(C#CC)CCC2C(C)(C)C1=O
InChIInChI=1S/2C22H20N2O2/c2*1-6-8-22-9-7-17-20(2,3)19(26)15(24-5)12-21(17,4)18(22)10-16(25)14(11-22)13-23/h2*10-12,17H,7,9H2,1-4H3
InChIKeyNIHRENVTPQXEQH-UHFFFAOYSA-N
MW688.83 g/mol
LogP7.57
Rot. Bonds

About 6-isocyano-4b,8,8-trimethyl-3,7-dioxo-10a-prop-1-ynyl-9,10-dihydro-8aH-phenanthrene-2-carbonitrile

6-isocyano-4b,8,8-trimethyl-3,7-dioxo-10a-prop-1-ynyl-9,10-dihydro-8aH-phenanthrene-2-carbonitrile (PubChem CID 159788955) has the molecular formula C44H40N4O4 and a molecular weight of 688.83 g/mol. Its IUPAC name is 6-isocyano-4b,8,8-trimethyl-3,7-dioxo-10a-prop-1-ynyl-9,10-dihydro-8aH-phenanthrene-2-carbonitrile.

Molecular Properties

Compound Name6-isocyano-4b,8,8-trimethyl-3,7-dioxo-10a-prop-1-ynyl-9,10-dihydro-8aH-phenanthrene-2-carbonitrile
PubChem CID159788955
Molecular FormulaC44H40N4O4
Molecular Weight688.83 g/mol
Exact Mass688.30
IUPAC Name6-isocyano-4b,8,8-trimethyl-3,7-dioxo-10a-prop-1-ynyl-9,10-dihydro-8aH-phenanthrene-2-carbonitrile
SMILES[C-]#[N+]C1=CC2(C)C3=CC(=O)C(C#N)=CC3(C#CC)CCC2C(C)(C)C1=O.[C-]#[N+]C1=CC2(C)C3=CC(=O)C(C#N)=CC3(C#CC)CCC2C(C)(C)C1=O
InChIInChI=1S/2C22H20N2O2/c2*1-6-8-22-9-7-17-20(2,3)19(26)15(24-5)12-21(17,4)18(22)10-16(25)14(11-22)13-23/h2*10-12,17H,7,9H2,1-4H3
InChIKeyNIHRENVTPQXEQH-UHFFFAOYSA-N
XLogP7.57
TPSA124.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.83
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1H-indole;6-isocyano-4b,8,8-trimethyl-3,7-dioxo-10a-prop-1-ynyl-9,10-dihydro-8aH-phenanthrene-2-carbonitrile
CID 161366366
(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
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
4b,8,8-trimethyl-3,7-dioxo-10a-[2-(trimethyl-λ4-sulfanyl)ethynyl]-9,10-dihydro-8aH-phenanthrene-2,6-dicarbonitrile;ethene
CID 143680991
(4bS,8aR,10aS)-10a-[3-(dimethylamino)prop-1-ynyl]-4b,8,8-trimethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2,6-dicarbonitrile
CID 70671829
(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
4b,8,8-trimethyl-3,7-dioxo-10a-sulfanyl-9,10-dihydro-8aH-phenanthrene-2,6-dicarbonitrile
CID 88883489
6-isocyano-4b,8,8-trimethyl-3,7-dioxo-1-penta-1,3-diynyl-8a,9,10,10a-tetrahydrophenanthrene-2-carbonitrile
CID 58100914
(4bS,8aR,10aR)-4b,8,8-trimethyl-3,7-dioxo-10a-prop-2-ynyl-9,10-dihydro-8aH-phenanthrene-2,6-dicarbonitrile
CID 88883513
(10aR)-7-hydroxy-4b,8,8-trimethyl-3-oxo-7,8a,9,10-tetrahydrophenanthrene-2,6,10a-tricarbonitrile
CID 142265734

Frequently Asked Questions

What is the IUPAC name of 6-isocyano-4b,8,8-trimethyl-3,7-dioxo-10a-prop-1-ynyl-9,10-dihydro-8aH-phenanthrene-2-carbonitrile?
The IUPAC name of 6-isocyano-4b,8,8-trimethyl-3,7-dioxo-10a-prop-1-ynyl-9,10-dihydro-8aH-phenanthrene-2-carbonitrile (CID 159788955) is 6-isocyano-4b,8,8-trimethyl-3,7-dioxo-10a-prop-1-ynyl-9,10-dihydro-8aH-phenanthrene-2-carbonitrile.
What is the SMILES notation for 6-isocyano-4b,8,8-trimethyl-3,7-dioxo-10a-prop-1-ynyl-9,10-dihydro-8aH-phenanthrene-2-carbonitrile?
The canonical SMILES for 6-isocyano-4b,8,8-trimethyl-3,7-dioxo-10a-prop-1-ynyl-9,10-dihydro-8aH-phenanthrene-2-carbonitrile is [C-]#[N+]C1=CC2(C)C3=CC(=O)C(C#N)=CC3(C#CC)CCC2C(C)(C)C1=O.[C-]#[N+]C1=CC2(C)C3=CC(=O)C(C#N)=CC3(C#CC)CCC2C(C)(C)C1=O.
What is the InChIKey of 6-isocyano-4b,8,8-trimethyl-3,7-dioxo-10a-prop-1-ynyl-9,10-dihydro-8aH-phenanthrene-2-carbonitrile?
The InChIKey is NIHRENVTPQXEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H20N2O2/c2*1-6-8-22-9-7-17-20(2,3)19(26)15(24-5)12-21(17,4)18(22)10-16(25)14(11-22)13-23/h2*10-12,17H,7,9H2,1-4H3.
What are the key properties of 6-isocyano-4b,8,8-trimethyl-3,7-dioxo-10a-prop-1-ynyl-9,10-dihydro-8aH-phenanthrene-2-carbonitrile?
6-isocyano-4b,8,8-trimethyl-3,7-dioxo-10a-prop-1-ynyl-9,10-dihydro-8aH-phenanthrene-2-carbonitrile has a molecular weight of 688.83 g/mol, XLogP of 7.57, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-isocyano-4b,8,8-trimethyl-3,7-dioxo-10a-prop-1-ynyl-9,10-dihydro-8aH-phenanthrene-2-carbonitrile is sourced from PubChem (CID 159788955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).