4-[15-(2,4,6-trimethylphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzaldehyde

C36H30N4O — CID 91151416

IUPAC4-[15-(2,4,6-trimethylphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzaldehyde
SMILESCc1cc(C)c(C2=c3ccc([nH]3)=Cc3ccc([nH]3)C(c3ccc(C=O)cc3)=c3ccc([nH]3)=Cc3ccc2[nH]3)c(C)c1
InChIInChI=1S/C36H30N4O/c1-21-16-22(2)34(23(3)17-21)36-32-14-10-28(39-32)18-26-8-12-30(37-26)35(25-6-4-24(20-41)5-7-25)31-13-9-27(38-31)19-29-11-15-33(36)40-29/h4-20,37-40H,1-3H3
InChIKeyCIQYHQGBTDKJJD-UHFFFAOYSA-N
MW534.66 g/mol
LogP4.20
Rot. Bonds3

About 4-[15-(2,4,6-trimethylphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzaldehyde

4-[15-(2,4,6-trimethylphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzaldehyde (PubChem CID 91151416) has the molecular formula C36H30N4O and a molecular weight of 534.66 g/mol. Its IUPAC name is 4-[15-(2,4,6-trimethylphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzaldehyde.

Molecular Properties

Compound Name4-[15-(2,4,6-trimethylphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzaldehyde
PubChem CID91151416
Molecular FormulaC36H30N4O
Molecular Weight534.66 g/mol
Exact Mass534.24
IUPAC Name4-[15-(2,4,6-trimethylphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzaldehyde
SMILESCc1cc(C)c(C2=c3ccc([nH]3)=Cc3ccc([nH]3)C(c3ccc(C=O)cc3)=c3ccc([nH]3)=Cc3ccc2[nH]3)c(C)c1
InChIInChI=1S/C36H30N4O/c1-21-16-22(2)34(23(3)17-21)36-32-14-10-28(39-32)18-26-8-12-30(37-26)35(25-6-4-24(20-41)5-7-25)31-13-9-27(38-31)19-29-11-15-33(36)40-29/h4-20,37-40H,1-3H3
InChIKeyCIQYHQGBTDKJJD-UHFFFAOYSA-N
XLogP4.20
TPSA80.23 Ų
H-Bond Donors4
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.66
LogP ≤ 54.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-[10,20-bis(2,4,6-trimethylphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenyl]carbamate
CID 90687233
4-[10,15,20-tris(4-formylphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzaldehyde
CID 123358808
3,3-dimethyl-10-(4-methylphenyl)-20-phenyl-15-(2,4,6-trimethylphenyl)-21,22,23,24-tetrahydroporphyrin-2-one
CID 91332734
2,12-dimethyl-5-(4-methylphenyl)-21,22,23,24-tetrahydroporphyrin
CID 91454171
5-[10-(3-hydroxy-4-nitrophenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]-2-nitrophenol
CID 54545974
15-[4-(hydroxymethyl)phenyl]-5-(4-methylphenyl)-2,3,21,22,23,24-hexahydroporphyrin-2,3-diol
CID 91124119
2-(10,20-diphenyl-21,22,23,24-tetrahydroporphyrin-5-yl)ethynyl-trimethylsilane
CID 57249798
4-(4-hydroxy-2,6-dimethylphenyl)benzaldehyde
CID 51350055
(5Z,9Z,15Z,19Z)-5,15-bis[2-(methoxymethyl)phenyl]-21,22,23,24-tetrahydroporphyrin
CID 101267150
5,15-bis(3-ethynylphenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,22,23,24-tetrahydroporphyrin
CID 90820703
2-(21,22,23,24-tetrahydroporphyrin-5-ylmethylidene)propanedioic acid
CID 90700882
15-bromo-12,12-dimethyl-5-(4-methylphenyl)-20-(2,4,6-trimethylphenyl)-13,21,22,24-tetrahydro-2H-porphyrin
CID 136614340

Frequently Asked Questions

What is the IUPAC name of 4-[15-(2,4,6-trimethylphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzaldehyde?
The IUPAC name of 4-[15-(2,4,6-trimethylphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzaldehyde (CID 91151416) is 4-[15-(2,4,6-trimethylphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzaldehyde.
What is the SMILES notation for 4-[15-(2,4,6-trimethylphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzaldehyde?
The canonical SMILES for 4-[15-(2,4,6-trimethylphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzaldehyde is Cc1cc(C)c(C2=c3ccc([nH]3)=Cc3ccc([nH]3)C(c3ccc(C=O)cc3)=c3ccc([nH]3)=Cc3ccc2[nH]3)c(C)c1.
What is the InChIKey of 4-[15-(2,4,6-trimethylphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzaldehyde?
The InChIKey is CIQYHQGBTDKJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30N4O/c1-21-16-22(2)34(23(3)17-21)36-32-14-10-28(39-32)18-26-8-12-30(37-26)35(25-6-4-24(20-41)5-7-25)31-13-9-27(38-31)19-29-11-15-33(36)40-29/h4-20,37-40H,1-3H3.
What are the key properties of 4-[15-(2,4,6-trimethylphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzaldehyde?
4-[15-(2,4,6-trimethylphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzaldehyde has a molecular weight of 534.66 g/mol, XLogP of 4.20, 3 rotatable bonds, 4 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[15-(2,4,6-trimethylphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzaldehyde is sourced from PubChem (CID 91151416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).