4-[7-deuterio-3,6,8-tris(4-formylphenyl)pyren-1-yl]benzaldehyde

C44H26O4 — CID 175725240

IUPAC4-[7-deuterio-3,6,8-tris(4-formylphenyl)pyren-1-yl]benzaldehyde
SMILES[2H]c1c(-c2ccc(C=O)cc2)c2ccc3c(-c4ccc(C=O)cc4)cc(-c4ccc(C=O)cc4)c4ccc(c1-c1ccc(C=O)cc1)c2c34
InChIInChI=1S/C44H26O4/c45-23-27-1-9-31(10-2-27)39-21-40(32-11-3-28(24-46)4-12-32)36-19-20-38-42(34-15-7-30(26-48)8-16-34)22-41(33-13-5-29(25-47)6-14-33)37-18-17-35(39)43(36)44(37)38/h1-26H/i21D
InChIKeyZGLHKEJAGHMUHR-KRLANHAZSA-N
MW619.69 g/mol
LogP10.50
Rot. Bonds8

About 4-[7-deuterio-3,6,8-tris(4-formylphenyl)pyren-1-yl]benzaldehyde

4-[7-deuterio-3,6,8-tris(4-formylphenyl)pyren-1-yl]benzaldehyde (PubChem CID 175725240) has the molecular formula C44H26O4 and a molecular weight of 619.69 g/mol. Its IUPAC name is 4-[7-deuterio-3,6,8-tris(4-formylphenyl)pyren-1-yl]benzaldehyde.

Molecular Properties

Compound Name4-[7-deuterio-3,6,8-tris(4-formylphenyl)pyren-1-yl]benzaldehyde
PubChem CID175725240
Molecular FormulaC44H26O4
Molecular Weight619.69 g/mol
Exact Mass619.19
IUPAC Name4-[7-deuterio-3,6,8-tris(4-formylphenyl)pyren-1-yl]benzaldehyde
SMILES[2H]c1c(-c2ccc(C=O)cc2)c2ccc3c(-c4ccc(C=O)cc4)cc(-c4ccc(C=O)cc4)c4ccc(c1-c1ccc(C=O)cc1)c2c34
InChIInChI=1S/C44H26O4/c45-23-27-1-9-31(10-2-27)39-21-40(32-11-3-28(24-46)4-12-32)36-19-20-38-42(34-15-7-30(26-48)8-16-34)22-41(33-13-5-29(25-47)6-14-33)37-18-17-35(39)43(36)44(37)38/h1-26H/i21D
InChIKeyZGLHKEJAGHMUHR-KRLANHAZSA-N
XLogP10.50
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.69
LogP ≤ 510.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-[7-deuterio-3,6,8-tris(4-formylphenyl)pyren-1-yl]benzaldehyde?
The IUPAC name of 4-[7-deuterio-3,6,8-tris(4-formylphenyl)pyren-1-yl]benzaldehyde (CID 175725240) is 4-[7-deuterio-3,6,8-tris(4-formylphenyl)pyren-1-yl]benzaldehyde.
What is the SMILES notation for 4-[7-deuterio-3,6,8-tris(4-formylphenyl)pyren-1-yl]benzaldehyde?
The canonical SMILES for 4-[7-deuterio-3,6,8-tris(4-formylphenyl)pyren-1-yl]benzaldehyde is [2H]c1c(-c2ccc(C=O)cc2)c2ccc3c(-c4ccc(C=O)cc4)cc(-c4ccc(C=O)cc4)c4ccc(c1-c1ccc(C=O)cc1)c2c34.
What is the InChIKey of 4-[7-deuterio-3,6,8-tris(4-formylphenyl)pyren-1-yl]benzaldehyde?
The InChIKey is ZGLHKEJAGHMUHR-KRLANHAZSA-N. The full InChI is InChI=1S/C44H26O4/c45-23-27-1-9-31(10-2-27)39-21-40(32-11-3-28(24-46)4-12-32)36-19-20-38-42(34-15-7-30(26-48)8-16-34)22-41(33-13-5-29(25-47)6-14-33)37-18-17-35(39)43(36)44(37)38/h1-26H/i21D.
What are the key properties of 4-[7-deuterio-3,6,8-tris(4-formylphenyl)pyren-1-yl]benzaldehyde?
4-[7-deuterio-3,6,8-tris(4-formylphenyl)pyren-1-yl]benzaldehyde has a molecular weight of 619.69 g/mol, XLogP of 10.50, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-deuterio-3,6,8-tris(4-formylphenyl)pyren-1-yl]benzaldehyde is sourced from PubChem (CID 175725240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).