2-trityl-3,4-dihydro-1H-isoquinoline-6-carbaldehyde

C29H25NO — CID 165406280

IUPAC2-trityl-3,4-dihydro-1H-isoquinoline-6-carbaldehyde
SMILESO=Cc1ccc2c(c1)CCN(C(c1ccccc1)(c1ccccc1)c1ccccc1)C2
InChIInChI=1S/C29H25NO/c31-22-23-16-17-25-21-30(19-18-24(25)20-23)29(26-10-4-1-5-11-26,27-12-6-2-7-13-27)28-14-8-3-9-15-28/h1-17,20,22H,18-19,21H2
InChIKeyADUKCDKASGKZEZ-UHFFFAOYSA-N
MW403.53 g/mol
LogP5.85
Rot. Bonds5

About 2-trityl-3,4-dihydro-1H-isoquinoline-6-carbaldehyde

2-trityl-3,4-dihydro-1H-isoquinoline-6-carbaldehyde (PubChem CID 165406280) has the molecular formula C29H25NO and a molecular weight of 403.53 g/mol. Its IUPAC name is 2-trityl-3,4-dihydro-1H-isoquinoline-6-carbaldehyde.

Molecular Properties

Compound Name2-trityl-3,4-dihydro-1H-isoquinoline-6-carbaldehyde
PubChem CID165406280
Molecular FormulaC29H25NO
Molecular Weight403.53 g/mol
Exact Mass403.19
IUPAC Name2-trityl-3,4-dihydro-1H-isoquinoline-6-carbaldehyde
SMILESO=Cc1ccc2c(c1)CCN(C(c1ccccc1)(c1ccccc1)c1ccccc1)C2
InChIInChI=1S/C29H25NO/c31-22-23-16-17-25-21-30(19-18-24(25)20-23)29(26-10-4-1-5-11-26,27-12-6-2-7-13-27)28-14-8-3-9-15-28/h1-17,20,22H,18-19,21H2
InChIKeyADUKCDKASGKZEZ-UHFFFAOYSA-N
XLogP5.85
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.53
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-trityl-3,4-dihydro-1H-isoquinoline-6-carbaldehyde?
The IUPAC name of 2-trityl-3,4-dihydro-1H-isoquinoline-6-carbaldehyde (CID 165406280) is 2-trityl-3,4-dihydro-1H-isoquinoline-6-carbaldehyde.
What is the SMILES notation for 2-trityl-3,4-dihydro-1H-isoquinoline-6-carbaldehyde?
The canonical SMILES for 2-trityl-3,4-dihydro-1H-isoquinoline-6-carbaldehyde is O=Cc1ccc2c(c1)CCN(C(c1ccccc1)(c1ccccc1)c1ccccc1)C2.
What is the InChIKey of 2-trityl-3,4-dihydro-1H-isoquinoline-6-carbaldehyde?
The InChIKey is ADUKCDKASGKZEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25NO/c31-22-23-16-17-25-21-30(19-18-24(25)20-23)29(26-10-4-1-5-11-26,27-12-6-2-7-13-27)28-14-8-3-9-15-28/h1-17,20,22H,18-19,21H2.
What are the key properties of 2-trityl-3,4-dihydro-1H-isoquinoline-6-carbaldehyde?
2-trityl-3,4-dihydro-1H-isoquinoline-6-carbaldehyde has a molecular weight of 403.53 g/mol, XLogP of 5.85, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-trityl-3,4-dihydro-1H-isoquinoline-6-carbaldehyde is sourced from PubChem (CID 165406280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).