5-[4-[3,5-bis[4-(6-formyl-3-pyridinyl)phenyl]phenyl]phenyl]pyridine-2-carbaldehyde

C42H27N3O3 — CID 163197808

About 5-[4-[3,5-bis[4-(6-formyl-3-pyridinyl)phenyl]phenyl]phenyl]pyridine-2-carbaldehyde

5-[4-[3,5-bis[4-(6-formyl-3-pyridinyl)phenyl]phenyl]phenyl]pyridine-2-carbaldehyde (PubChem CID 163197808) has the molecular formula C42H27N3O3 and a molecular weight of 621.70 g/mol. Its IUPAC name is 5-[4-[3,5-bis[4-(6-formyl-3-pyridinyl)phenyl]phenyl]phenyl]pyridine-2-carbaldehyde.

Molecular Properties

• Compound Name: 5-[4-[3,5-bis[4-(6-formyl-3-pyridinyl)phenyl]phenyl]phenyl]pyridine-2-carbaldehyde
• PubChem CID: 163197808
• Molecular Formula: C42H27N3O3
• Molecular Weight: 621.70 g/mol
• Exact Mass: 621.21
• IUPAC Name: 5-[4-[3,5-bis[4-(6-formyl-3-pyridinyl)phenyl]phenyl]phenyl]pyridine-2-carbaldehyde
• SMILES: O=Cc1ccc(-c2ccc(-c3cc(-c4ccc(-c5ccc(C=O)nc5)cc4)cc(-c4ccc(-c5ccc(C=O)nc5)cc4)c3)cc2)cn1
• InChI: InChI=1S/C42H27N3O3/c46-25-40-16-13-34(22-43-40)28-1-7-31(8-2-28)37-19-38(32-9-3-29(4-10-32)35-14-17-41(26-47)44-23-35)21-39(20-37)33-11-5-30(6-12-33)36-15-18-42(27-48)45-24-36/h1-27H
• InChIKey: ZAKRXUYLUMQKGR-UHFFFAOYSA-N
• XLogP: 9.31
• TPSA: 89.88 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.70
LogP ≤ 5	9.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[3,5-bis[4-(6-formyl-3-pyridinyl)phenyl]phenyl]phenyl]pyridine-2-carbaldehyde?

The IUPAC name of 5-[4-[3,5-bis[4-(6-formyl-3-pyridinyl)phenyl]phenyl]phenyl]pyridine-2-carbaldehyde (CID 163197808) is 5-[4-[3,5-bis[4-(6-formyl-3-pyridinyl)phenyl]phenyl]phenyl]pyridine-2-carbaldehyde.

What is the SMILES notation for 5-[4-[3,5-bis[4-(6-formyl-3-pyridinyl)phenyl]phenyl]phenyl]pyridine-2-carbaldehyde?

The canonical SMILES for 5-[4-[3,5-bis[4-(6-formyl-3-pyridinyl)phenyl]phenyl]phenyl]pyridine-2-carbaldehyde is O=Cc1ccc(-c2ccc(-c3cc(-c4ccc(-c5ccc(C=O)nc5)cc4)cc(-c4ccc(-c5ccc(C=O)nc5)cc4)c3)cc2)cn1.

What is the InChIKey of 5-[4-[3,5-bis[4-(6-formyl-3-pyridinyl)phenyl]phenyl]phenyl]pyridine-2-carbaldehyde?

The InChIKey is ZAKRXUYLUMQKGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H27N3O3/c46-25-40-16-13-34(22-43-40)28-1-7-31(8-2-28)37-19-38(32-9-3-29(4-10-32)35-14-17-41(26-47)44-23-35)21-39(20-37)33-11-5-30(6-12-33)36-15-18-42(27-48)45-24-36/h1-27H.

What are the key properties of 5-[4-[3,5-bis[4-(6-formyl-3-pyridinyl)phenyl]phenyl]phenyl]pyridine-2-carbaldehyde?

5-[4-[3,5-bis[4-(6-formyl-3-pyridinyl)phenyl]phenyl]phenyl]pyridine-2-carbaldehyde has a molecular weight of 621.70 g/mol, XLogP of 9.31, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[3,5-bis[4-(6-formyl-3-pyridinyl)phenyl]phenyl]phenyl]pyridine-2-carbaldehyde is sourced from PubChem (CID 163197808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).