4-[10,15,20-tris(4-formylphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzaldehyde

C48H32N4O4 — CID 123358808

IUPAC4-[10,15,20-tris(4-formylphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzaldehyde
SMILESO=Cc1ccc(C2=c3ccc([nH]3)=C(c3ccc(C=O)cc3)c3ccc([nH]3)C(c3ccc(C=O)cc3)=c3ccc([nH]3)=C(c3ccc(C=O)cc3)c3ccc2[nH]3)cc1
InChIInChI=1S/C48H32N4O4/c53-25-29-1-9-33(10-2-29)45-37-17-19-39(49-37)46(34-11-3-30(26-54)4-12-34)41-21-23-43(51-41)48(36-15-7-32(28-56)8-16-36)44-24-22-42(52-44)47(40-20-18-38(45)50-40)35-13-5-31(27-55)6-14-35/h1-28,49-52H
InChIKeyCCNUGHUEUWKUAL-UHFFFAOYSA-N
MW728.81 g/mol
LogP5.55
Rot. Bonds8

About 4-[10,15,20-tris(4-formylphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzaldehyde

4-[10,15,20-tris(4-formylphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzaldehyde (PubChem CID 123358808) has the molecular formula C48H32N4O4 and a molecular weight of 728.81 g/mol. Its IUPAC name is 4-[10,15,20-tris(4-formylphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzaldehyde.

Molecular Properties

Compound Name4-[10,15,20-tris(4-formylphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzaldehyde
PubChem CID123358808
Molecular FormulaC48H32N4O4
Molecular Weight728.81 g/mol
Exact Mass728.24
IUPAC Name4-[10,15,20-tris(4-formylphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzaldehyde
SMILESO=Cc1ccc(C2=c3ccc([nH]3)=C(c3ccc(C=O)cc3)c3ccc([nH]3)C(c3ccc(C=O)cc3)=c3ccc([nH]3)=C(c3ccc(C=O)cc3)c3ccc2[nH]3)cc1
InChIInChI=1S/C48H32N4O4/c53-25-29-1-9-33(10-2-29)45-37-17-19-39(49-37)46(34-11-3-30(26-54)4-12-34)41-21-23-43(51-41)48(36-15-7-32(28-56)8-16-36)44-24-22-42(52-44)47(40-20-18-38(45)50-40)35-13-5-31(27-55)6-14-35/h1-28,49-52H
InChIKeyCCNUGHUEUWKUAL-UHFFFAOYSA-N
XLogP5.55
TPSA131.44 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.81
LogP ≤ 55.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[15-(2,4,6-trimethylphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzaldehyde
CID 91151416
[4-[10,15,20-tris(4-phosphonophenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenyl]phosphonic acid
CID 57074987
5-(4-methylphenyl)-10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin
CID 91460206
5-[4-(4-formylphenyl)phenyl]benzene-1,3-dicarbaldehyde
CID 146019858
3,5-bis(4-formylphenyl)benzaldehyde
CID 141451191
4-[4-(4-iodophenyl)phenyl]benzaldehyde
CID 58568967
4-(3,5-dibromo-4-methylphenyl)benzaldehyde
CID 164893108
4-(3,5-difluorophenyl)benzaldehyde
CID 11367947
2,7,12,17-tetraphenyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),5,7,9,11,13,15,17,19-decaene
CID 91265450
[4-[10,15,20-tris[4-(3,4,5-trimethylbenzoyl)oxyphenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenyl] 3,4,5-trimethylbenzoate
CID 90839175
5-[4-(diethoxyphosphorylmethyl)phenyl]-10,15,20-tris(4-methylphenyl)-21,22,23,24-tetrahydroporphyrin
CID 91111553
sodium;hydride;4-methylbenzaldehyde
CID 173013137

Frequently Asked Questions

What is the IUPAC name of 4-[10,15,20-tris(4-formylphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzaldehyde?
The IUPAC name of 4-[10,15,20-tris(4-formylphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzaldehyde (CID 123358808) is 4-[10,15,20-tris(4-formylphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzaldehyde.
What is the SMILES notation for 4-[10,15,20-tris(4-formylphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzaldehyde?
The canonical SMILES for 4-[10,15,20-tris(4-formylphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzaldehyde is O=Cc1ccc(C2=c3ccc([nH]3)=C(c3ccc(C=O)cc3)c3ccc([nH]3)C(c3ccc(C=O)cc3)=c3ccc([nH]3)=C(c3ccc(C=O)cc3)c3ccc2[nH]3)cc1.
What is the InChIKey of 4-[10,15,20-tris(4-formylphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzaldehyde?
The InChIKey is CCNUGHUEUWKUAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H32N4O4/c53-25-29-1-9-33(10-2-29)45-37-17-19-39(49-37)46(34-11-3-30(26-54)4-12-34)41-21-23-43(51-41)48(36-15-7-32(28-56)8-16-36)44-24-22-42(52-44)47(40-20-18-38(45)50-40)35-13-5-31(27-55)6-14-35/h1-28,49-52H.
What are the key properties of 4-[10,15,20-tris(4-formylphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzaldehyde?
4-[10,15,20-tris(4-formylphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzaldehyde has a molecular weight of 728.81 g/mol, XLogP of 5.55, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[10,15,20-tris(4-formylphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzaldehyde is sourced from PubChem (CID 123358808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).