5-[3,6,8-tris(6-formyl-3-pyridinyl)pyren-1-yl]pyridine-2-carbaldehyde

C40H22N4O4 — CID 163203718

IUPAC5-[3,6,8-tris(6-formyl-3-pyridinyl)pyren-1-yl]pyridine-2-carbaldehyde
SMILESO=Cc1ccc(-c2cc(-c3ccc(C=O)nc3)c3ccc4c(-c5ccc(C=O)nc5)cc(-c5ccc(C=O)nc5)c5ccc2c3c54)cn1
InChIInChI=1S/C40H22N4O4/c45-19-27-5-1-23(15-41-27)35-13-36(24-2-6-28(20-46)42-16-24)32-11-12-34-38(26-4-8-30(22-48)44-18-26)14-37(25-3-7-29(21-47)43-17-25)33-10-9-31(35)39(32)40(33)34/h1-22H
InChIKeyLGUSGVMWDCICQM-UHFFFAOYSA-N
MW622.64 g/mol
LogP8.08
Rot. Bonds8

About 5-[3,6,8-tris(6-formyl-3-pyridinyl)pyren-1-yl]pyridine-2-carbaldehyde

5-[3,6,8-tris(6-formyl-3-pyridinyl)pyren-1-yl]pyridine-2-carbaldehyde (PubChem CID 163203718) has the molecular formula C40H22N4O4 and a molecular weight of 622.64 g/mol. Its IUPAC name is 5-[3,6,8-tris(6-formyl-3-pyridinyl)pyren-1-yl]pyridine-2-carbaldehyde.

Molecular Properties

Compound Name5-[3,6,8-tris(6-formyl-3-pyridinyl)pyren-1-yl]pyridine-2-carbaldehyde
PubChem CID163203718
Molecular FormulaC40H22N4O4
Molecular Weight622.64 g/mol
Exact Mass622.16
IUPAC Name5-[3,6,8-tris(6-formyl-3-pyridinyl)pyren-1-yl]pyridine-2-carbaldehyde
SMILESO=Cc1ccc(-c2cc(-c3ccc(C=O)nc3)c3ccc4c(-c5ccc(C=O)nc5)cc(-c5ccc(C=O)nc5)c5ccc2c3c54)cn1
InChIInChI=1S/C40H22N4O4/c45-19-27-5-1-23(15-41-27)35-13-36(24-2-6-28(20-46)42-16-24)32-11-12-34-38(26-4-8-30(22-48)44-18-26)14-37(25-3-7-29(21-47)43-17-25)33-10-9-31(35)39(32)40(33)34/h1-22H
InChIKeyLGUSGVMWDCICQM-UHFFFAOYSA-N
XLogP8.08
TPSA119.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.64
LogP ≤ 58.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 5-[3,6,8-tris(6-formyl-3-pyridinyl)pyren-1-yl]pyridine-2-carbaldehyde?
The IUPAC name of 5-[3,6,8-tris(6-formyl-3-pyridinyl)pyren-1-yl]pyridine-2-carbaldehyde (CID 163203718) is 5-[3,6,8-tris(6-formyl-3-pyridinyl)pyren-1-yl]pyridine-2-carbaldehyde.
What is the SMILES notation for 5-[3,6,8-tris(6-formyl-3-pyridinyl)pyren-1-yl]pyridine-2-carbaldehyde?
The canonical SMILES for 5-[3,6,8-tris(6-formyl-3-pyridinyl)pyren-1-yl]pyridine-2-carbaldehyde is O=Cc1ccc(-c2cc(-c3ccc(C=O)nc3)c3ccc4c(-c5ccc(C=O)nc5)cc(-c5ccc(C=O)nc5)c5ccc2c3c54)cn1.
What is the InChIKey of 5-[3,6,8-tris(6-formyl-3-pyridinyl)pyren-1-yl]pyridine-2-carbaldehyde?
The InChIKey is LGUSGVMWDCICQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H22N4O4/c45-19-27-5-1-23(15-41-27)35-13-36(24-2-6-28(20-46)42-16-24)32-11-12-34-38(26-4-8-30(22-48)44-18-26)14-37(25-3-7-29(21-47)43-17-25)33-10-9-31(35)39(32)40(33)34/h1-22H.
What are the key properties of 5-[3,6,8-tris(6-formyl-3-pyridinyl)pyren-1-yl]pyridine-2-carbaldehyde?
5-[3,6,8-tris(6-formyl-3-pyridinyl)pyren-1-yl]pyridine-2-carbaldehyde has a molecular weight of 622.64 g/mol, XLogP of 8.08, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,6,8-tris(6-formyl-3-pyridinyl)pyren-1-yl]pyridine-2-carbaldehyde is sourced from PubChem (CID 163203718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).