4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-8a-(4-phenylimidazole-1-carbonyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile

C40H47N3O3 — CID 118912679

IUPAC4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-8a-(4-phenylimidazole-1-carbonyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile
SMILESCC1(C)CCC2(C(=O)n3cnc(-c4ccccc4)c3)CCC3(C)C(C(=O)C=C4C5(C)C=C(C#N)C(=O)C(C)(C)C5CCC43C)C2C1
InChIInChI=1S/C40H47N3O3/c1-35(2)15-17-40(34(46)43-23-28(42-24-43)25-11-9-8-10-12-25)18-16-39(7)32(27(40)21-35)29(44)19-31-37(5)20-26(22-41)33(45)36(3,4)30(37)13-14-38(31,39)6/h8-12,19-20,23-24,27,30,32H,13-18,21H2,1-7H3
InChIKeyIEIMYFGFFZSRHW-UHFFFAOYSA-N
MW617.83 g/mol
LogP8.41
Rot. Bonds2

About 4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-8a-(4-phenylimidazole-1-carbonyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile

4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-8a-(4-phenylimidazole-1-carbonyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile (PubChem CID 118912679) has the molecular formula C40H47N3O3 and a molecular weight of 617.83 g/mol. Its IUPAC name is 4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-8a-(4-phenylimidazole-1-carbonyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile.

Molecular Properties

Compound Name4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-8a-(4-phenylimidazole-1-carbonyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile
PubChem CID118912679
Molecular FormulaC40H47N3O3
Molecular Weight617.83 g/mol
Exact Mass617.36
IUPAC Name4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-8a-(4-phenylimidazole-1-carbonyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile
SMILESCC1(C)CCC2(C(=O)n3cnc(-c4ccccc4)c3)CCC3(C)C(C(=O)C=C4C5(C)C=C(C#N)C(=O)C(C)(C)C5CCC43C)C2C1
InChIInChI=1S/C40H47N3O3/c1-35(2)15-17-40(34(46)43-23-28(42-24-43)25-11-9-8-10-12-25)18-16-39(7)32(27(40)21-35)29(44)19-31-37(5)20-26(22-41)33(45)36(3,4)30(37)13-14-38(31,39)6/h8-12,19-20,23-24,27,30,32H,13-18,21H2,1-7H3
InChIKeyIEIMYFGFFZSRHW-UHFFFAOYSA-N
XLogP8.41
TPSA92.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.83
LogP ≤ 58.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-8a-(4-phenylimidazole-1-carbonyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-8a-(4-phenylimidazole-1-carbonyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile?
The IUPAC name of 4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-8a-(4-phenylimidazole-1-carbonyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile (CID 118912679) is 4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-8a-(4-phenylimidazole-1-carbonyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile.
What is the SMILES notation for 4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-8a-(4-phenylimidazole-1-carbonyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile?
The canonical SMILES for 4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-8a-(4-phenylimidazole-1-carbonyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile is CC1(C)CCC2(C(=O)n3cnc(-c4ccccc4)c3)CCC3(C)C(C(=O)C=C4C5(C)C=C(C#N)C(=O)C(C)(C)C5CCC43C)C2C1.
What is the InChIKey of 4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-8a-(4-phenylimidazole-1-carbonyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile?
The InChIKey is IEIMYFGFFZSRHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47N3O3/c1-35(2)15-17-40(34(46)43-23-28(42-24-43)25-11-9-8-10-12-25)18-16-39(7)32(27(40)21-35)29(44)19-31-37(5)20-26(22-41)33(45)36(3,4)30(37)13-14-38(31,39)6/h8-12,19-20,23-24,27,30,32H,13-18,21H2,1-7H3.
What are the key properties of 4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-8a-(4-phenylimidazole-1-carbonyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile?
4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-8a-(4-phenylimidazole-1-carbonyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile has a molecular weight of 617.83 g/mol, XLogP of 8.41, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-8a-(4-phenylimidazole-1-carbonyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile is sourced from PubChem (CID 118912679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).