4-(10,15,20-triphenyl-21,22,23,24-tetrahydroporphyrin-5-yl)benzaldehyde

C45H32N4O — CID 90913618

IUPAC4-(10,15,20-triphenyl-21,22,23,24-tetrahydroporphyrin-5-yl)benzaldehyde
SMILESO=Cc1ccc(C2=c3ccc([nH]3)=C(c3ccccc3)c3ccc([nH]3)C(c3ccccc3)=c3ccc([nH]3)=C(c3ccccc3)c3ccc2[nH]3)cc1
InChIInChI=1S/C45H32N4O/c50-28-29-16-18-33(19-17-29)45-40-26-24-38(48-40)43(31-12-6-2-7-13-31)36-22-20-34(46-36)42(30-10-4-1-5-11-30)35-21-23-37(47-35)44(32-14-8-3-9-15-32)39-25-27-41(45)49-39/h1-28,46-49H
InChIKeyYGPIFZNMIIVKBK-UHFFFAOYSA-N
MW644.78 g/mol
LogP6.11
Rot. Bonds5

About 4-(10,15,20-triphenyl-21,22,23,24-tetrahydroporphyrin-5-yl)benzaldehyde

4-(10,15,20-triphenyl-21,22,23,24-tetrahydroporphyrin-5-yl)benzaldehyde (PubChem CID 90913618) has the molecular formula C45H32N4O and a molecular weight of 644.78 g/mol. Its IUPAC name is 4-(10,15,20-triphenyl-21,22,23,24-tetrahydroporphyrin-5-yl)benzaldehyde.

Molecular Properties

Compound Name4-(10,15,20-triphenyl-21,22,23,24-tetrahydroporphyrin-5-yl)benzaldehyde
PubChem CID90913618
Molecular FormulaC45H32N4O
Molecular Weight644.78 g/mol
Exact Mass644.26
IUPAC Name4-(10,15,20-triphenyl-21,22,23,24-tetrahydroporphyrin-5-yl)benzaldehyde
SMILESO=Cc1ccc(C2=c3ccc([nH]3)=C(c3ccccc3)c3ccc([nH]3)C(c3ccccc3)=c3ccc([nH]3)=C(c3ccccc3)c3ccc2[nH]3)cc1
InChIInChI=1S/C45H32N4O/c50-28-29-16-18-33(19-17-29)45-40-26-24-38(48-40)43(31-12-6-2-7-13-31)36-22-20-34(46-36)42(30-10-4-1-5-11-30)35-21-23-37(47-35)44(32-14-8-3-9-15-32)39-25-27-41(45)49-39/h1-28,46-49H
InChIKeyYGPIFZNMIIVKBK-UHFFFAOYSA-N
XLogP6.11
TPSA80.23 Ų
H-Bond Donors4
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.78
LogP ≤ 56.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-(10,15,20-triphenyl-21,22,23,24-tetrahydroporphyrin-5-yl)benzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(10,15,20-triphenyl-21,22,23,24-tetrahydroporphyrin-5-yl)benzaldehyde?
The IUPAC name of 4-(10,15,20-triphenyl-21,22,23,24-tetrahydroporphyrin-5-yl)benzaldehyde (CID 90913618) is 4-(10,15,20-triphenyl-21,22,23,24-tetrahydroporphyrin-5-yl)benzaldehyde.
What is the SMILES notation for 4-(10,15,20-triphenyl-21,22,23,24-tetrahydroporphyrin-5-yl)benzaldehyde?
The canonical SMILES for 4-(10,15,20-triphenyl-21,22,23,24-tetrahydroporphyrin-5-yl)benzaldehyde is O=Cc1ccc(C2=c3ccc([nH]3)=C(c3ccccc3)c3ccc([nH]3)C(c3ccccc3)=c3ccc([nH]3)=C(c3ccccc3)c3ccc2[nH]3)cc1.
What is the InChIKey of 4-(10,15,20-triphenyl-21,22,23,24-tetrahydroporphyrin-5-yl)benzaldehyde?
The InChIKey is YGPIFZNMIIVKBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H32N4O/c50-28-29-16-18-33(19-17-29)45-40-26-24-38(48-40)43(31-12-6-2-7-13-31)36-22-20-34(46-36)42(30-10-4-1-5-11-30)35-21-23-37(47-35)44(32-14-8-3-9-15-32)39-25-27-41(45)49-39/h1-28,46-49H.
What are the key properties of 4-(10,15,20-triphenyl-21,22,23,24-tetrahydroporphyrin-5-yl)benzaldehyde?
4-(10,15,20-triphenyl-21,22,23,24-tetrahydroporphyrin-5-yl)benzaldehyde has a molecular weight of 644.78 g/mol, XLogP of 6.11, 5 rotatable bonds, 4 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(10,15,20-triphenyl-21,22,23,24-tetrahydroporphyrin-5-yl)benzaldehyde is sourced from PubChem (CID 90913618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).