4-[4,9,10-tris(4-formylphenyl)perylen-3-yl]benzaldehyde

C48H28O4 — CID 170691767

IUPAC4-[4,9,10-tris(4-formylphenyl)perylen-3-yl]benzaldehyde
SMILESO=Cc1ccc(-c2ccc3c4ccc(-c5ccc(C=O)cc5)c5c(-c6ccc(C=O)cc6)ccc(c6ccc(-c7ccc(C=O)cc7)c2c36)c54)cc1
InChIInChI=1S/C48H28O4/c49-25-29-1-9-33(10-2-29)37-17-21-41-43-23-19-39(35-13-5-31(27-51)6-14-35)46-40(36-15-7-32(28-52)8-16-36)20-24-44(48(43)46)42-22-18-38(45(37)47(41)42)34-11-3-30(26-50)4-12-34/h1-28H
InChIKeyXVOGQGZDZCGALJ-UHFFFAOYSA-N
MW668.75 g/mol
LogP11.66
Rot. Bonds8

About 4-[4,9,10-tris(4-formylphenyl)perylen-3-yl]benzaldehyde

4-[4,9,10-tris(4-formylphenyl)perylen-3-yl]benzaldehyde (PubChem CID 170691767) has the molecular formula C48H28O4 and a molecular weight of 668.75 g/mol. Its IUPAC name is 4-[4,9,10-tris(4-formylphenyl)perylen-3-yl]benzaldehyde.

Molecular Properties

Compound Name4-[4,9,10-tris(4-formylphenyl)perylen-3-yl]benzaldehyde
PubChem CID170691767
Molecular FormulaC48H28O4
Molecular Weight668.75 g/mol
Exact Mass668.20
IUPAC Name4-[4,9,10-tris(4-formylphenyl)perylen-3-yl]benzaldehyde
SMILESO=Cc1ccc(-c2ccc3c4ccc(-c5ccc(C=O)cc5)c5c(-c6ccc(C=O)cc6)ccc(c6ccc(-c7ccc(C=O)cc7)c2c36)c54)cc1
InChIInChI=1S/C48H28O4/c49-25-29-1-9-33(10-2-29)37-17-21-41-43-23-19-39(35-13-5-31(27-51)6-14-35)46-40(36-15-7-32(28-52)8-16-36)20-24-44(48(43)46)42-22-18-38(45(37)47(41)42)34-11-3-30(26-50)4-12-34/h1-28H
InChIKeyXVOGQGZDZCGALJ-UHFFFAOYSA-N
XLogP11.66
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.75
LogP ≤ 511.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

4-[6-(4-formylphenyl)pyren-1-yl]benzaldehyde
CID 154730441
4-[7-deuterio-3,6,8-tris(4-formylphenyl)pyren-1-yl]benzaldehyde
CID 175725240
4-[2,3-diamino-4-(4-formylphenyl)phenyl]benzaldehyde
CID 155775839
4-[4-[(15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaen-16-yl)methyl]phenyl]benzaldehyde
CID 54770634
4-[4-[4-(4-formylphenyl)-N-[4-(4-formylphenyl)phenyl]anilino]phenyl]benzaldehyde
CID 59742159
4-[2,4-dibromo-5-(4-formylphenyl)phenyl]benzaldehyde
CID 89059488
4-triphenylen-2-ylbenzaldehyde
CID 58078284
benzene;terephthalaldehyde
CID 163498156
4-(2-fluoro-4-hydroxyphenyl)benzaldehyde
CID 52983987
3-methyl-4-(4-methylphenyl)benzaldehyde
CID 81447593
3,5-bis(4-formylphenyl)benzaldehyde
CID 141451191
4-(4-hydroxyphenyl)benzaldehyde
CID 2759299

Frequently Asked Questions

What is the IUPAC name of 4-[4,9,10-tris(4-formylphenyl)perylen-3-yl]benzaldehyde?
The IUPAC name of 4-[4,9,10-tris(4-formylphenyl)perylen-3-yl]benzaldehyde (CID 170691767) is 4-[4,9,10-tris(4-formylphenyl)perylen-3-yl]benzaldehyde.
What is the SMILES notation for 4-[4,9,10-tris(4-formylphenyl)perylen-3-yl]benzaldehyde?
The canonical SMILES for 4-[4,9,10-tris(4-formylphenyl)perylen-3-yl]benzaldehyde is O=Cc1ccc(-c2ccc3c4ccc(-c5ccc(C=O)cc5)c5c(-c6ccc(C=O)cc6)ccc(c6ccc(-c7ccc(C=O)cc7)c2c36)c54)cc1.
What is the InChIKey of 4-[4,9,10-tris(4-formylphenyl)perylen-3-yl]benzaldehyde?
The InChIKey is XVOGQGZDZCGALJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28O4/c49-25-29-1-9-33(10-2-29)37-17-21-41-43-23-19-39(35-13-5-31(27-51)6-14-35)46-40(36-15-7-32(28-52)8-16-36)20-24-44(48(43)46)42-22-18-38(45(37)47(41)42)34-11-3-30(26-50)4-12-34/h1-28H.
What are the key properties of 4-[4,9,10-tris(4-formylphenyl)perylen-3-yl]benzaldehyde?
4-[4,9,10-tris(4-formylphenyl)perylen-3-yl]benzaldehyde has a molecular weight of 668.75 g/mol, XLogP of 11.66, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,9,10-tris(4-formylphenyl)perylen-3-yl]benzaldehyde is sourced from PubChem (CID 170691767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).