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

C42H27N3O3 — CID 163197808

IUPAC5-[4-[3,5-bis[4-(6-formyl-3-pyridinyl)phenyl]phenyl]phenyl]pyridine-2-carbaldehyde
SMILESO=Cc1ccc(-c2ccc(-c3cc(-c4ccc(-c5ccc(C=O)nc5)cc4)cc(-c4ccc(-c5ccc(C=O)nc5)cc4)c3)cc2)cn1
InChIInChI=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
InChIKeyZAKRXUYLUMQKGR-UHFFFAOYSA-N
MW621.70 g/mol
LogP9.31
Rot. Bonds9

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 Name5-[4-[3,5-bis[4-(6-formyl-3-pyridinyl)phenyl]phenyl]phenyl]pyridine-2-carbaldehyde
PubChem CID163197808
Molecular FormulaC42H27N3O3
Molecular Weight621.70 g/mol
Exact Mass621.21
IUPAC Name5-[4-[3,5-bis[4-(6-formyl-3-pyridinyl)phenyl]phenyl]phenyl]pyridine-2-carbaldehyde
SMILESO=Cc1ccc(-c2ccc(-c3cc(-c4ccc(-c5ccc(C=O)nc5)cc4)cc(-c4ccc(-c5ccc(C=O)nc5)cc4)c3)cc2)cn1
InChIInChI=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
InChIKeyZAKRXUYLUMQKGR-UHFFFAOYSA-N
XLogP9.31
TPSA89.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.70
LogP ≤ 59.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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).