10,20-bis(4-tert-butylphenyl)-15-(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-carbaldehyde

C50H48N4O — CID 135423412

IUPAC10,20-bis(4-tert-butylphenyl)-15-(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-carbaldehyde
SMILESCc1cc(C)c(-c2c3nc(c(-c4ccc(C(C)(C)C)cc4)c4ccc([nH]4)c(C=O)c4nc(c(-c5ccc(C(C)(C)C)cc5)c5ccc2[nH]5)C=C4)C=C3)c(C)c1
InChIInChI=1S/C50H48N4O/c1-29-26-30(2)45(31(3)27-29)48-43-24-22-41(53-43)46(32-10-14-34(15-11-32)49(4,5)6)39-20-18-37(51-39)36(28-55)38-19-21-40(52-38)47(42-23-25-44(48)54-42)33-12-16-35(17-13-33)50(7,8)9/h10-28,51,54H,1-9H3/b37-36-,38-36-,46-39-,46-41-,47-40-,47-42-,48-43+,48-44+
InChIKeyWSFRLWVXMXDDEI-VDXFTVNJSA-N
MW720.96 g/mol
LogP12.99
Rot. Bonds4

About 10,20-bis(4-tert-butylphenyl)-15-(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-carbaldehyde

10,20-bis(4-tert-butylphenyl)-15-(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-carbaldehyde (PubChem CID 135423412) has the molecular formula C50H48N4O and a molecular weight of 720.96 g/mol. Its IUPAC name is 10,20-bis(4-tert-butylphenyl)-15-(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-carbaldehyde.

Molecular Properties

Compound Name10,20-bis(4-tert-butylphenyl)-15-(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-carbaldehyde
PubChem CID135423412
Molecular FormulaC50H48N4O
Molecular Weight720.96 g/mol
Exact Mass720.38
IUPAC Name10,20-bis(4-tert-butylphenyl)-15-(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-carbaldehyde
SMILESCc1cc(C)c(-c2c3nc(c(-c4ccc(C(C)(C)C)cc4)c4ccc([nH]4)c(C=O)c4nc(c(-c5ccc(C(C)(C)C)cc5)c5ccc2[nH]5)C=C4)C=C3)c(C)c1
InChIInChI=1S/C50H48N4O/c1-29-26-30(2)45(31(3)27-29)48-43-24-22-41(53-43)46(32-10-14-34(15-11-32)49(4,5)6)39-20-18-37(51-39)36(28-55)38-19-21-40(52-38)47(42-23-25-44(48)54-42)33-12-16-35(17-13-33)50(7,8)9/h10-28,51,54H,1-9H3/b37-36-,38-36-,46-39-,46-41-,47-40-,47-42-,48-43+,48-44+
InChIKeyWSFRLWVXMXDDEI-VDXFTVNJSA-N
XLogP12.99
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.96
LogP ≤ 512.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-[[4-[15-formyl-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]methyl] ethanethioate
CID 135489289
5,10,15-tris(4-tert-butylphenyl)-22,24-dihydro-21H-corrin
CID 74788342
5,15-bis(3,5-ditert-butylphenyl)-10,20-bis(4-methylphenyl)-21,23-dihydroporphyrin
CID 136773315
4-[15-(1-methylimidazol-2-yl)-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]benzaldehyde
CID 136805827
4-[4-[10,15,20-tris(4-tert-butylphenyl)-21,22-dihydroporphyrin-5-yl]phenoxy]benzaldehyde
CID 102339268
10,20-bis(4-methylphenyl)-15-[(E)-3-oxobut-1-enyl]-21,23-dihydroporphyrin-5-carbaldehyde
CID 136754012
5,20-bis(4-tert-butylphenyl)-10,15-bis(4-iodophenyl)-21,23-dihydroporphyrin
CID 136913893
4-[10,20-bis(4-tert-butylphenyl)-15-(4-carboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 137211640
5,10,15-tris(4-methylphenyl)-20-[4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]-21,23-dihydroporphyrin
CID 102214852
5-[4-(2-pyridin-4-ylethynyl)phenyl]-10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin
CID 137254083
5-(3,5-diethynylphenyl)-10,15,20-tris(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin
CID 11029253
11,12-diphenyl-6,17-bis(2,4,6-trimethylphenyl)-21,22,23,24-tetrazapentacyclo[16.2.1.12,5.17,10.113,16]tetracosa-1,3,5,7(23),8,10,12,14,16,18(21),19-undecaene
CID 177402176

Frequently Asked Questions

What is the IUPAC name of 10,20-bis(4-tert-butylphenyl)-15-(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-carbaldehyde?
The IUPAC name of 10,20-bis(4-tert-butylphenyl)-15-(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-carbaldehyde (CID 135423412) is 10,20-bis(4-tert-butylphenyl)-15-(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-carbaldehyde.
What is the SMILES notation for 10,20-bis(4-tert-butylphenyl)-15-(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-carbaldehyde?
The canonical SMILES for 10,20-bis(4-tert-butylphenyl)-15-(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-carbaldehyde is Cc1cc(C)c(-c2c3nc(c(-c4ccc(C(C)(C)C)cc4)c4ccc([nH]4)c(C=O)c4nc(c(-c5ccc(C(C)(C)C)cc5)c5ccc2[nH]5)C=C4)C=C3)c(C)c1.
What is the InChIKey of 10,20-bis(4-tert-butylphenyl)-15-(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-carbaldehyde?
The InChIKey is WSFRLWVXMXDDEI-VDXFTVNJSA-N. The full InChI is InChI=1S/C50H48N4O/c1-29-26-30(2)45(31(3)27-29)48-43-24-22-41(53-43)46(32-10-14-34(15-11-32)49(4,5)6)39-20-18-37(51-39)36(28-55)38-19-21-40(52-38)47(42-23-25-44(48)54-42)33-12-16-35(17-13-33)50(7,8)9/h10-28,51,54H,1-9H3/b37-36-,38-36-,46-39-,46-41-,47-40-,47-42-,48-43+,48-44+.
What are the key properties of 10,20-bis(4-tert-butylphenyl)-15-(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-carbaldehyde?
10,20-bis(4-tert-butylphenyl)-15-(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-carbaldehyde has a molecular weight of 720.96 g/mol, XLogP of 12.99, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10,20-bis(4-tert-butylphenyl)-15-(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-carbaldehyde is sourced from PubChem (CID 135423412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).