6-(dibenzylamino)-4a-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-1-carbaldehyde

C30H33NO — CID 146256489

IUPAC6-(dibenzylamino)-4a-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-1-carbaldehyde
SMILESCC12CCCC(C=O)C1CCc1ccc(N(Cc3ccccc3)Cc3ccccc3)cc12
InChIInChI=1S/C30H33NO/c1-30-18-8-13-26(22-32)28(30)17-15-25-14-16-27(19-29(25)30)31(20-23-9-4-2-5-10-23)21-24-11-6-3-7-12-24/h2-7,9-12,14,16,19,22,26,28H,8,13,15,17-18,20-21H2,1H3
InChIKeyGNVMSVITDAYWLV-UHFFFAOYSA-N
MW423.60 g/mol
LogP6.71
Rot. Bonds6

About 6-(dibenzylamino)-4a-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-1-carbaldehyde

6-(dibenzylamino)-4a-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-1-carbaldehyde (PubChem CID 146256489) has the molecular formula C30H33NO and a molecular weight of 423.60 g/mol. Its IUPAC name is 6-(dibenzylamino)-4a-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-1-carbaldehyde.

Molecular Properties

Compound Name6-(dibenzylamino)-4a-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-1-carbaldehyde
PubChem CID146256489
Molecular FormulaC30H33NO
Molecular Weight423.60 g/mol
Exact Mass423.26
IUPAC Name6-(dibenzylamino)-4a-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-1-carbaldehyde
SMILESCC12CCCC(C=O)C1CCc1ccc(N(Cc3ccccc3)Cc3ccccc3)cc12
InChIInChI=1S/C30H33NO/c1-30-18-8-13-26(22-32)28(30)17-15-25-14-16-27(19-29(25)30)31(20-23-9-4-2-5-10-23)21-24-11-6-3-7-12-24/h2-7,9-12,14,16,19,22,26,28H,8,13,15,17-18,20-21H2,1H3
InChIKeyGNVMSVITDAYWLV-UHFFFAOYSA-N
XLogP6.71
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.60
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(dibenzylamino)-4a-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-1-carbaldehyde?
The IUPAC name of 6-(dibenzylamino)-4a-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-1-carbaldehyde (CID 146256489) is 6-(dibenzylamino)-4a-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-1-carbaldehyde.
What is the SMILES notation for 6-(dibenzylamino)-4a-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-1-carbaldehyde?
The canonical SMILES for 6-(dibenzylamino)-4a-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-1-carbaldehyde is CC12CCCC(C=O)C1CCc1ccc(N(Cc3ccccc3)Cc3ccccc3)cc12.
What is the InChIKey of 6-(dibenzylamino)-4a-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-1-carbaldehyde?
The InChIKey is GNVMSVITDAYWLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33NO/c1-30-18-8-13-26(22-32)28(30)17-15-25-14-16-27(19-29(25)30)31(20-23-9-4-2-5-10-23)21-24-11-6-3-7-12-24/h2-7,9-12,14,16,19,22,26,28H,8,13,15,17-18,20-21H2,1H3.
What are the key properties of 6-(dibenzylamino)-4a-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-1-carbaldehyde?
6-(dibenzylamino)-4a-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-1-carbaldehyde has a molecular weight of 423.60 g/mol, XLogP of 6.71, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(dibenzylamino)-4a-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-1-carbaldehyde is sourced from PubChem (CID 146256489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).