2-(3-butylnaphthalen-2-yl)pyridine;3-butyl-2-pyridin-2-ylnaphthalene-1-carbaldehyde

C39H38N2O — CID 175044459

IUPAC2-(3-butylnaphthalen-2-yl)pyridine;3-butyl-2-pyridin-2-ylnaphthalene-1-carbaldehyde
SMILESCCCCc1cc2ccccc2c(C=O)c1-c1ccccn1.CCCCc1cc2ccccc2cc1-c1ccccn1
InChIInChI=1S/C20H19NO.C19H19N/c1-2-3-8-16-13-15-9-4-5-10-17(15)18(14-22)20(16)19-11-6-7-12-21-19;1-2-3-8-17-13-15-9-4-5-10-16(15)14-18(17)19-11-6-7-12-20-19/h4-7,9-14H,2-3,8H2,1H3;4-7,9-14H,2-3,8H2,1H3
InChIKeyPXCJZAAMFLSREU-UHFFFAOYSA-N
MW550.75 g/mol
LogP10.30
Rot. Bonds9

About 2-(3-butylnaphthalen-2-yl)pyridine;3-butyl-2-pyridin-2-ylnaphthalene-1-carbaldehyde

2-(3-butylnaphthalen-2-yl)pyridine;3-butyl-2-pyridin-2-ylnaphthalene-1-carbaldehyde (PubChem CID 175044459) has the molecular formula C39H38N2O and a molecular weight of 550.75 g/mol. Its IUPAC name is 2-(3-butylnaphthalen-2-yl)pyridine;3-butyl-2-pyridin-2-ylnaphthalene-1-carbaldehyde.

Molecular Properties

Compound Name2-(3-butylnaphthalen-2-yl)pyridine;3-butyl-2-pyridin-2-ylnaphthalene-1-carbaldehyde
PubChem CID175044459
Molecular FormulaC39H38N2O
Molecular Weight550.75 g/mol
Exact Mass550.30
IUPAC Name2-(3-butylnaphthalen-2-yl)pyridine;3-butyl-2-pyridin-2-ylnaphthalene-1-carbaldehyde
SMILESCCCCc1cc2ccccc2c(C=O)c1-c1ccccn1.CCCCc1cc2ccccc2cc1-c1ccccn1
InChIInChI=1S/C20H19NO.C19H19N/c1-2-3-8-16-13-15-9-4-5-10-17(15)18(14-22)20(16)19-11-6-7-12-21-19;1-2-3-8-17-13-15-9-4-5-10-16(15)14-18(17)19-11-6-7-12-20-19/h4-7,9-14H,2-3,8H2,1H3;4-7,9-14H,2-3,8H2,1H3
InChIKeyPXCJZAAMFLSREU-UHFFFAOYSA-N
XLogP10.30
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.75
LogP ≤ 510.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-butylnaphthalen-2-yl)pyridine;3-butyl-2-pyridin-2-ylnaphthalene-1-carbaldehyde?
The IUPAC name of 2-(3-butylnaphthalen-2-yl)pyridine;3-butyl-2-pyridin-2-ylnaphthalene-1-carbaldehyde (CID 175044459) is 2-(3-butylnaphthalen-2-yl)pyridine;3-butyl-2-pyridin-2-ylnaphthalene-1-carbaldehyde.
What is the SMILES notation for 2-(3-butylnaphthalen-2-yl)pyridine;3-butyl-2-pyridin-2-ylnaphthalene-1-carbaldehyde?
The canonical SMILES for 2-(3-butylnaphthalen-2-yl)pyridine;3-butyl-2-pyridin-2-ylnaphthalene-1-carbaldehyde is CCCCc1cc2ccccc2c(C=O)c1-c1ccccn1.CCCCc1cc2ccccc2cc1-c1ccccn1.
What is the InChIKey of 2-(3-butylnaphthalen-2-yl)pyridine;3-butyl-2-pyridin-2-ylnaphthalene-1-carbaldehyde?
The InChIKey is PXCJZAAMFLSREU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO.C19H19N/c1-2-3-8-16-13-15-9-4-5-10-17(15)18(14-22)20(16)19-11-6-7-12-21-19;1-2-3-8-17-13-15-9-4-5-10-16(15)14-18(17)19-11-6-7-12-20-19/h4-7,9-14H,2-3,8H2,1H3;4-7,9-14H,2-3,8H2,1H3.
What are the key properties of 2-(3-butylnaphthalen-2-yl)pyridine;3-butyl-2-pyridin-2-ylnaphthalene-1-carbaldehyde?
2-(3-butylnaphthalen-2-yl)pyridine;3-butyl-2-pyridin-2-ylnaphthalene-1-carbaldehyde has a molecular weight of 550.75 g/mol, XLogP of 10.30, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butylnaphthalen-2-yl)pyridine;3-butyl-2-pyridin-2-ylnaphthalene-1-carbaldehyde is sourced from PubChem (CID 175044459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).