2-(1,2,3,4-tetrahydrochrysen-1-yl)quinoline-4-carbaldehyde

C28H21NO — CID 174596585

IUPAC2-(1,2,3,4-tetrahydrochrysen-1-yl)quinoline-4-carbaldehyde
SMILESO=Cc1cc(C2CCCc3c2ccc2c3ccc3ccccc32)nc2ccccc12
InChIInChI=1S/C28H21NO/c30-17-19-16-28(29-27-11-4-3-8-21(19)27)26-10-5-9-22-24-13-12-18-6-1-2-7-20(18)23(24)14-15-25(22)26/h1-4,6-8,11-17,26H,5,9-10H2
InChIKeyAWAZEWSQUVTKBP-UHFFFAOYSA-N
MW387.48 g/mol
LogP6.82
Rot. Bonds2

About 2-(1,2,3,4-tetrahydrochrysen-1-yl)quinoline-4-carbaldehyde

2-(1,2,3,4-tetrahydrochrysen-1-yl)quinoline-4-carbaldehyde (PubChem CID 174596585) has the molecular formula C28H21NO and a molecular weight of 387.48 g/mol. Its IUPAC name is 2-(1,2,3,4-tetrahydrochrysen-1-yl)quinoline-4-carbaldehyde.

Molecular Properties

Compound Name2-(1,2,3,4-tetrahydrochrysen-1-yl)quinoline-4-carbaldehyde
PubChem CID174596585
Molecular FormulaC28H21NO
Molecular Weight387.48 g/mol
Exact Mass387.16
IUPAC Name2-(1,2,3,4-tetrahydrochrysen-1-yl)quinoline-4-carbaldehyde
SMILESO=Cc1cc(C2CCCc3c2ccc2c3ccc3ccccc32)nc2ccccc12
InChIInChI=1S/C28H21NO/c30-17-19-16-28(29-27-11-4-3-8-21(19)27)26-10-5-9-22-24-13-12-18-6-1-2-7-20(18)23(24)14-15-25(22)26/h1-4,6-8,11-17,26H,5,9-10H2
InChIKeyAWAZEWSQUVTKBP-UHFFFAOYSA-N
XLogP6.82
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.48
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,2,3,4-tetrahydrochrysen-1-yl)quinoline-4-carbaldehyde?
The IUPAC name of 2-(1,2,3,4-tetrahydrochrysen-1-yl)quinoline-4-carbaldehyde (CID 174596585) is 2-(1,2,3,4-tetrahydrochrysen-1-yl)quinoline-4-carbaldehyde.
What is the SMILES notation for 2-(1,2,3,4-tetrahydrochrysen-1-yl)quinoline-4-carbaldehyde?
The canonical SMILES for 2-(1,2,3,4-tetrahydrochrysen-1-yl)quinoline-4-carbaldehyde is O=Cc1cc(C2CCCc3c2ccc2c3ccc3ccccc32)nc2ccccc12.
What is the InChIKey of 2-(1,2,3,4-tetrahydrochrysen-1-yl)quinoline-4-carbaldehyde?
The InChIKey is AWAZEWSQUVTKBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21NO/c30-17-19-16-28(29-27-11-4-3-8-21(19)27)26-10-5-9-22-24-13-12-18-6-1-2-7-20(18)23(24)14-15-25(22)26/h1-4,6-8,11-17,26H,5,9-10H2.
What are the key properties of 2-(1,2,3,4-tetrahydrochrysen-1-yl)quinoline-4-carbaldehyde?
2-(1,2,3,4-tetrahydrochrysen-1-yl)quinoline-4-carbaldehyde has a molecular weight of 387.48 g/mol, XLogP of 6.82, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,3,4-tetrahydrochrysen-1-yl)quinoline-4-carbaldehyde is sourced from PubChem (CID 174596585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).