[(1R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 9,10-bis(dicyanomethylidene)anthracene-2-carboxylate

C31H24N4O2 — CID 177452047

IUPAC[(1R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 9,10-bis(dicyanomethylidene)anthracene-2-carboxylate
SMILESCC1(C)C2CC[C@@]1(C)C(OC(=O)c1ccc3c(=C(C#N)C#N)c4ccccc4c(=C(C#N)C#N)c3c1)C2
InChIInChI=1S/C31H24N4O2/c1-30(2)21-10-11-31(30,3)26(13-21)37-29(36)18-8-9-24-25(12-18)28(20(16-34)17-35)23-7-5-4-6-22(23)27(24)19(14-32)15-33/h4-9,12,21,26H,10-11,13H2,1-3H3/t21?,26?,31-/m0/s1
InChIKeyWMVQPTJTPVKYEX-HPRUNSKJSA-N
MW484.56 g/mol
LogP4.76
Rot. Bonds2

About [(1R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 9,10-bis(dicyanomethylidene)anthracene-2-carboxylate

[(1R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 9,10-bis(dicyanomethylidene)anthracene-2-carboxylate (PubChem CID 177452047) has the molecular formula C31H24N4O2 and a molecular weight of 484.56 g/mol. Its IUPAC name is [(1R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 9,10-bis(dicyanomethylidene)anthracene-2-carboxylate.

Molecular Properties

Compound Name[(1R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 9,10-bis(dicyanomethylidene)anthracene-2-carboxylate
PubChem CID177452047
Molecular FormulaC31H24N4O2
Molecular Weight484.56 g/mol
Exact Mass484.19
IUPAC Name[(1R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 9,10-bis(dicyanomethylidene)anthracene-2-carboxylate
SMILESCC1(C)C2CC[C@@]1(C)C(OC(=O)c1ccc3c(=C(C#N)C#N)c4ccccc4c(=C(C#N)C#N)c3c1)C2
InChIInChI=1S/C31H24N4O2/c1-30(2)21-10-11-31(30,3)26(13-21)37-29(36)18-8-9-24-25(12-18)28(20(16-34)17-35)23-7-5-4-6-22(23)27(24)19(14-32)15-33/h4-9,12,21,26H,10-11,13H2,1-3H3/t21?,26?,31-/m0/s1
InChIKeyWMVQPTJTPVKYEX-HPRUNSKJSA-N
XLogP4.76
TPSA121.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 9,10-bis(dicyanomethylidene)anthracene-2-carboxylate?
The IUPAC name of [(1R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 9,10-bis(dicyanomethylidene)anthracene-2-carboxylate (CID 177452047) is [(1R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 9,10-bis(dicyanomethylidene)anthracene-2-carboxylate.
What is the SMILES notation for [(1R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 9,10-bis(dicyanomethylidene)anthracene-2-carboxylate?
The canonical SMILES for [(1R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 9,10-bis(dicyanomethylidene)anthracene-2-carboxylate is CC1(C)C2CC[C@@]1(C)C(OC(=O)c1ccc3c(=C(C#N)C#N)c4ccccc4c(=C(C#N)C#N)c3c1)C2.
What is the InChIKey of [(1R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 9,10-bis(dicyanomethylidene)anthracene-2-carboxylate?
The InChIKey is WMVQPTJTPVKYEX-HPRUNSKJSA-N. The full InChI is InChI=1S/C31H24N4O2/c1-30(2)21-10-11-31(30,3)26(13-21)37-29(36)18-8-9-24-25(12-18)28(20(16-34)17-35)23-7-5-4-6-22(23)27(24)19(14-32)15-33/h4-9,12,21,26H,10-11,13H2,1-3H3/t21?,26?,31-/m0/s1.
What are the key properties of [(1R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 9,10-bis(dicyanomethylidene)anthracene-2-carboxylate?
[(1R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 9,10-bis(dicyanomethylidene)anthracene-2-carboxylate has a molecular weight of 484.56 g/mol, XLogP of 4.76, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 9,10-bis(dicyanomethylidene)anthracene-2-carboxylate is sourced from PubChem (CID 177452047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).