2,6-bis[4-(4-fluorophenyl)-6-methylheptyl]pyridine-3-carbaldehyde

C34H43F2NO — CID 56977171

IUPAC2,6-bis[4-(4-fluorophenyl)-6-methylheptyl]pyridine-3-carbaldehyde
SMILESCC(C)CC(CCCc1ccc(C=O)c(CCCC(CC(C)C)c2ccc(F)cc2)n1)c1ccc(F)cc1
InChIInChI=1S/C34H43F2NO/c1-24(2)21-28(26-11-16-31(35)17-12-26)7-5-9-33-20-15-30(23-38)34(37-33)10-6-8-29(22-25(3)4)27-13-18-32(36)19-14-27/h11-20,23-25,28-29H,5-10,21-22H2,1-4H3
InChIKeyCNUJVMXCRQVRHO-UHFFFAOYSA-N
MW519.72 g/mol
LogP9.48
Rot. Bonds15

About 2,6-bis[4-(4-fluorophenyl)-6-methylheptyl]pyridine-3-carbaldehyde

2,6-bis[4-(4-fluorophenyl)-6-methylheptyl]pyridine-3-carbaldehyde (PubChem CID 56977171) has the molecular formula C34H43F2NO and a molecular weight of 519.72 g/mol. Its IUPAC name is 2,6-bis[4-(4-fluorophenyl)-6-methylheptyl]pyridine-3-carbaldehyde.

Molecular Properties

Compound Name2,6-bis[4-(4-fluorophenyl)-6-methylheptyl]pyridine-3-carbaldehyde
PubChem CID56977171
Molecular FormulaC34H43F2NO
Molecular Weight519.72 g/mol
Exact Mass519.33
IUPAC Name2,6-bis[4-(4-fluorophenyl)-6-methylheptyl]pyridine-3-carbaldehyde
SMILESCC(C)CC(CCCc1ccc(C=O)c(CCCC(CC(C)C)c2ccc(F)cc2)n1)c1ccc(F)cc1
InChIInChI=1S/C34H43F2NO/c1-24(2)21-28(26-11-16-31(35)17-12-26)7-5-9-33-20-15-30(23-38)34(37-33)10-6-8-29(22-25(3)4)27-13-18-32(36)19-14-27/h11-20,23-25,28-29H,5-10,21-22H2,1-4H3
InChIKeyCNUJVMXCRQVRHO-UHFFFAOYSA-N
XLogP9.48
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.72
LogP ≤ 59.48
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 2,6-bis[4-(4-fluorophenyl)-6-methylheptyl]pyridine-3-carbaldehyde?
The IUPAC name of 2,6-bis[4-(4-fluorophenyl)-6-methylheptyl]pyridine-3-carbaldehyde (CID 56977171) is 2,6-bis[4-(4-fluorophenyl)-6-methylheptyl]pyridine-3-carbaldehyde.
What is the SMILES notation for 2,6-bis[4-(4-fluorophenyl)-6-methylheptyl]pyridine-3-carbaldehyde?
The canonical SMILES for 2,6-bis[4-(4-fluorophenyl)-6-methylheptyl]pyridine-3-carbaldehyde is CC(C)CC(CCCc1ccc(C=O)c(CCCC(CC(C)C)c2ccc(F)cc2)n1)c1ccc(F)cc1.
What is the InChIKey of 2,6-bis[4-(4-fluorophenyl)-6-methylheptyl]pyridine-3-carbaldehyde?
The InChIKey is CNUJVMXCRQVRHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43F2NO/c1-24(2)21-28(26-11-16-31(35)17-12-26)7-5-9-33-20-15-30(23-38)34(37-33)10-6-8-29(22-25(3)4)27-13-18-32(36)19-14-27/h11-20,23-25,28-29H,5-10,21-22H2,1-4H3.
What are the key properties of 2,6-bis[4-(4-fluorophenyl)-6-methylheptyl]pyridine-3-carbaldehyde?
2,6-bis[4-(4-fluorophenyl)-6-methylheptyl]pyridine-3-carbaldehyde has a molecular weight of 519.72 g/mol, XLogP of 9.48, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[4-(4-fluorophenyl)-6-methylheptyl]pyridine-3-carbaldehyde is sourced from PubChem (CID 56977171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).