2-[7-(dioctylamino)-4,4a,5,6,10,10a-hexahydro-3H-anthracen-2-ylidene]propanedinitrile

C33H49N3 — CID 100991688

IUPAC2-[7-(dioctylamino)-4,4a,5,6,10,10a-hexahydro-3H-anthracen-2-ylidene]propanedinitrile
SMILESCCCCCCCCN(CCCCCCCC)C1=CC2=CC3=CC(=C(C#N)C#N)CCC3CC2CC1
InChIInChI=1S/C33H49N3/c1-3-5-7-9-11-13-19-36(20-14-12-10-8-6-4-2)33-18-17-28-21-27-15-16-29(32(25-34)26-35)22-30(27)23-31(28)24-33/h22-24,27-28H,3-21H2,1-2H3
InChIKeyAVASGCHKTVGRFS-UHFFFAOYSA-N
MW487.78 g/mol
LogP9.31
Rot. Bonds15

About 2-[7-(dioctylamino)-4,4a,5,6,10,10a-hexahydro-3H-anthracen-2-ylidene]propanedinitrile

2-[7-(dioctylamino)-4,4a,5,6,10,10a-hexahydro-3H-anthracen-2-ylidene]propanedinitrile (PubChem CID 100991688) has the molecular formula C33H49N3 and a molecular weight of 487.78 g/mol. Its IUPAC name is 2-[7-(dioctylamino)-4,4a,5,6,10,10a-hexahydro-3H-anthracen-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[7-(dioctylamino)-4,4a,5,6,10,10a-hexahydro-3H-anthracen-2-ylidene]propanedinitrile
PubChem CID100991688
Molecular FormulaC33H49N3
Molecular Weight487.78 g/mol
Exact Mass487.39
IUPAC Name2-[7-(dioctylamino)-4,4a,5,6,10,10a-hexahydro-3H-anthracen-2-ylidene]propanedinitrile
SMILESCCCCCCCCN(CCCCCCCC)C1=CC2=CC3=CC(=C(C#N)C#N)CCC3CC2CC1
InChIInChI=1S/C33H49N3/c1-3-5-7-9-11-13-19-36(20-14-12-10-8-6-4-2)33-18-17-28-21-27-15-16-29(32(25-34)26-35)22-30(27)23-31(28)24-33/h22-24,27-28H,3-21H2,1-2H3
InChIKeyAVASGCHKTVGRFS-UHFFFAOYSA-N
XLogP9.31
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.78
LogP ≤ 59.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[7-(dioctylamino)-4,4a,5,6,10,10a-hexahydro-3H-anthracen-2-ylidene]propanedinitrile?
The IUPAC name of 2-[7-(dioctylamino)-4,4a,5,6,10,10a-hexahydro-3H-anthracen-2-ylidene]propanedinitrile (CID 100991688) is 2-[7-(dioctylamino)-4,4a,5,6,10,10a-hexahydro-3H-anthracen-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[7-(dioctylamino)-4,4a,5,6,10,10a-hexahydro-3H-anthracen-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[7-(dioctylamino)-4,4a,5,6,10,10a-hexahydro-3H-anthracen-2-ylidene]propanedinitrile is CCCCCCCCN(CCCCCCCC)C1=CC2=CC3=CC(=C(C#N)C#N)CCC3CC2CC1.
What is the InChIKey of 2-[7-(dioctylamino)-4,4a,5,6,10,10a-hexahydro-3H-anthracen-2-ylidene]propanedinitrile?
The InChIKey is AVASGCHKTVGRFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H49N3/c1-3-5-7-9-11-13-19-36(20-14-12-10-8-6-4-2)33-18-17-28-21-27-15-16-29(32(25-34)26-35)22-30(27)23-31(28)24-33/h22-24,27-28H,3-21H2,1-2H3.
What are the key properties of 2-[7-(dioctylamino)-4,4a,5,6,10,10a-hexahydro-3H-anthracen-2-ylidene]propanedinitrile?
2-[7-(dioctylamino)-4,4a,5,6,10,10a-hexahydro-3H-anthracen-2-ylidene]propanedinitrile has a molecular weight of 487.78 g/mol, XLogP of 9.31, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(dioctylamino)-4,4a,5,6,10,10a-hexahydro-3H-anthracen-2-ylidene]propanedinitrile is sourced from PubChem (CID 100991688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).