2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(2-pyridin-2-ylimidazole-1-carbonyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione

C39H46N4O3 — CID 140844129

About 2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(2-pyridin-2-ylimidazole-1-carbonyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione

2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(2-pyridin-2-ylimidazole-1-carbonyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione (PubChem CID 140844129) has the molecular formula C39H46N4O3 and a molecular weight of 618.82 g/mol. Its IUPAC name is 2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(2-pyridin-2-ylimidazole-1-carbonyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione.

Molecular Properties

• Compound Name: 2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(2-pyridin-2-ylimidazole-1-carbonyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione
• PubChem CID: 140844129
• Molecular Formula: C39H46N4O3
• Molecular Weight: 618.82 g/mol
• Exact Mass: 618.36
• IUPAC Name: 2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(2-pyridin-2-ylimidazole-1-carbonyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione
• SMILES: [C-]#[N+]C1=CC2(C)C3=CC(=O)C4C5CC(C)(C)CCC5(C(=O)n5ccnc5-c5ccccn5)CCC4(C)C3(C)CCC2C(C)(C)C1=O
• InChI: InChI=1S/C39H46N4O3/c1-34(2)14-16-39(33(46)43-20-19-42-32(43)25-11-9-10-18-41-25)17-15-38(7)30(24(39)22-34)27(44)21-29-36(5)23-26(40-8)31(45)35(3,4)28(36)12-13-37(29,38)6/h9-11,18-21,23-24,28,30H,12-17,22H2,1-7H3
• InChIKey: GLEDBYOPSCXGBS-UHFFFAOYSA-N
• XLogP: 8.16
• TPSA: 86.28 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.82
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(2-pyridin-2-ylimidazole-1-carbonyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione?

The IUPAC name of 2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(2-pyridin-2-ylimidazole-1-carbonyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione (CID 140844129) is 2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(2-pyridin-2-ylimidazole-1-carbonyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione.

What is the SMILES notation for 2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(2-pyridin-2-ylimidazole-1-carbonyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione?

The canonical SMILES for 2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(2-pyridin-2-ylimidazole-1-carbonyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione is [C-]#[N+]C1=CC2(C)C3=CC(=O)C4C5CC(C)(C)CCC5(C(=O)n5ccnc5-c5ccccn5)CCC4(C)C3(C)CCC2C(C)(C)C1=O.

What is the InChIKey of 2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(2-pyridin-2-ylimidazole-1-carbonyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione?

The InChIKey is GLEDBYOPSCXGBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46N4O3/c1-34(2)14-16-39(33(46)43-20-19-42-32(43)25-11-9-10-18-41-25)17-15-38(7)30(24(39)22-34)27(44)21-29-36(5)23-26(40-8)31(45)35(3,4)28(36)12-13-37(29,38)6/h9-11,18-21,23-24,28,30H,12-17,22H2,1-7H3.

What are the key properties of 2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(2-pyridin-2-ylimidazole-1-carbonyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione?

2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(2-pyridin-2-ylimidazole-1-carbonyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione has a molecular weight of 618.82 g/mol, XLogP of 8.16, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(2-pyridin-2-ylimidazole-1-carbonyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione is sourced from PubChem (CID 140844129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).