4-[4-[10,15,20-tris(4-tert-butylphenyl)-21,22-dihydroporphyrin-5-yl]phenoxy]benzaldehyde

C63H58N4O2 — CID 102339268

IUPAC4-[4-[10,15,20-tris(4-tert-butylphenyl)-21,22-dihydroporphyrin-5-yl]phenoxy]benzaldehyde
SMILESCC(C)(C)c1ccc(-c2c3nc(c(-c4ccc(C(C)(C)C)cc4)c4ccc([nH]4)c(-c4ccc(Oc5ccc(C=O)cc5)cc4)c4ccc([nH]4)c(-c4ccc(C(C)(C)C)cc4)c4nc2C=C4)C=C3)cc1
InChIInChI=1S/C63H58N4O2/c1-61(2,3)44-20-12-40(13-21-44)57-49-30-32-51(64-49)58(41-14-22-45(23-15-41)62(4,5)6)53-34-36-55(66-53)60(43-18-28-48(29-19-43)69-47-26-10-39(38-68)11-27-47)56-37-35-54(67-56)59(52-33-31-50(57)65-52)42-16-24-46(25-17-42)63(7,8)9/h10-38,66-67H,1-9H3/b57-49-,57-50-,58-51-,58-53-,59-52-,59-54-,60-55-,60-56-
InChIKeyQXAPIGFPMAGESF-NWQHMXIBSA-N
MW903.18 g/mol
LogP16.82
Rot. Bonds7

About 4-[4-[10,15,20-tris(4-tert-butylphenyl)-21,22-dihydroporphyrin-5-yl]phenoxy]benzaldehyde

4-[4-[10,15,20-tris(4-tert-butylphenyl)-21,22-dihydroporphyrin-5-yl]phenoxy]benzaldehyde (PubChem CID 102339268) has the molecular formula C63H58N4O2 and a molecular weight of 903.18 g/mol. Its IUPAC name is 4-[4-[10,15,20-tris(4-tert-butylphenyl)-21,22-dihydroporphyrin-5-yl]phenoxy]benzaldehyde.

Molecular Properties

Compound Name4-[4-[10,15,20-tris(4-tert-butylphenyl)-21,22-dihydroporphyrin-5-yl]phenoxy]benzaldehyde
PubChem CID102339268
Molecular FormulaC63H58N4O2
Molecular Weight903.18 g/mol
Exact Mass902.46
IUPAC Name4-[4-[10,15,20-tris(4-tert-butylphenyl)-21,22-dihydroporphyrin-5-yl]phenoxy]benzaldehyde
SMILESCC(C)(C)c1ccc(-c2c3nc(c(-c4ccc(C(C)(C)C)cc4)c4ccc([nH]4)c(-c4ccc(Oc5ccc(C=O)cc5)cc4)c4ccc([nH]4)c(-c4ccc(C(C)(C)C)cc4)c4nc2C=C4)C=C3)cc1
InChIInChI=1S/C63H58N4O2/c1-61(2,3)44-20-12-40(13-21-44)57-49-30-32-51(64-49)58(41-14-22-45(23-15-41)62(4,5)6)53-34-36-55(66-53)60(43-18-28-48(29-19-43)69-47-26-10-39(38-68)11-27-47)56-37-35-54(67-56)59(52-33-31-50(57)65-52)42-16-24-46(25-17-42)63(7,8)9/h10-38,66-67H,1-9H3/b57-49-,57-50-,58-51-,58-53-,59-52-,59-54-,60-55-,60-56-
InChIKeyQXAPIGFPMAGESF-NWQHMXIBSA-N
XLogP16.82
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500903.18
LogP ≤ 516.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5,10,15-tris(4-tert-butylphenyl)-22,24-dihydro-21H-corrin
CID 74788342
5,20-bis(4-tert-butylphenyl)-10,15-bis(4-iodophenyl)-21,23-dihydroporphyrin
CID 136913893
4-[15-(4-acetylphenyl)-10,20-bis(4-formylphenyl)-21,23-dihydroporphyrin-5-yl]benzaldehyde
CID 146390062
5,10,15-tris(3,5-ditert-butylphenyl)-20-(4-methoxyphenyl)-21,23-dihydroporphyrin
CID 136729112
4-[10,20-bis(4-tert-butylphenyl)-15-(4-carboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 137211640
4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]benzaldehyde
CID 136915978
4-[10-[10-[4-[10,15,20-tris[4-[10-[10-(4-formylphenoxy)decylamino]decoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]decylamino]decoxy]benzaldehyde
CID 102143906
10,20-bis(4-tert-butylphenyl)-15-(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-carbaldehyde
CID 135423412
4-[20-(4-formylphenyl)-10,15-bis(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid
CID 162349982
5,10,15,20-tetrakis(4-tert-butylphenyl)-23-methyl-21H-porphyrin
CID 118491319
trimethyl-[2-[4-[10,15,20-tris(4-tert-butylphenyl)-23,24-dihydroporphyrin-5-yl]phenyl]ethynyl]silane
CID 10629493
5,10,15-tris(3,5-ditert-butylphenyl)-20-(4-ethenylphenyl)-21,23-dihydroporphyrin
CID 136802568

Frequently Asked Questions

What is the IUPAC name of 4-[4-[10,15,20-tris(4-tert-butylphenyl)-21,22-dihydroporphyrin-5-yl]phenoxy]benzaldehyde?
The IUPAC name of 4-[4-[10,15,20-tris(4-tert-butylphenyl)-21,22-dihydroporphyrin-5-yl]phenoxy]benzaldehyde (CID 102339268) is 4-[4-[10,15,20-tris(4-tert-butylphenyl)-21,22-dihydroporphyrin-5-yl]phenoxy]benzaldehyde.
What is the SMILES notation for 4-[4-[10,15,20-tris(4-tert-butylphenyl)-21,22-dihydroporphyrin-5-yl]phenoxy]benzaldehyde?
The canonical SMILES for 4-[4-[10,15,20-tris(4-tert-butylphenyl)-21,22-dihydroporphyrin-5-yl]phenoxy]benzaldehyde is CC(C)(C)c1ccc(-c2c3nc(c(-c4ccc(C(C)(C)C)cc4)c4ccc([nH]4)c(-c4ccc(Oc5ccc(C=O)cc5)cc4)c4ccc([nH]4)c(-c4ccc(C(C)(C)C)cc4)c4nc2C=C4)C=C3)cc1.
What is the InChIKey of 4-[4-[10,15,20-tris(4-tert-butylphenyl)-21,22-dihydroporphyrin-5-yl]phenoxy]benzaldehyde?
The InChIKey is QXAPIGFPMAGESF-NWQHMXIBSA-N. The full InChI is InChI=1S/C63H58N4O2/c1-61(2,3)44-20-12-40(13-21-44)57-49-30-32-51(64-49)58(41-14-22-45(23-15-41)62(4,5)6)53-34-36-55(66-53)60(43-18-28-48(29-19-43)69-47-26-10-39(38-68)11-27-47)56-37-35-54(67-56)59(52-33-31-50(57)65-52)42-16-24-46(25-17-42)63(7,8)9/h10-38,66-67H,1-9H3/b57-49-,57-50-,58-51-,58-53-,59-52-,59-54-,60-55-,60-56-.
What are the key properties of 4-[4-[10,15,20-tris(4-tert-butylphenyl)-21,22-dihydroporphyrin-5-yl]phenoxy]benzaldehyde?
4-[4-[10,15,20-tris(4-tert-butylphenyl)-21,22-dihydroporphyrin-5-yl]phenoxy]benzaldehyde has a molecular weight of 903.18 g/mol, XLogP of 16.82, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[10,15,20-tris(4-tert-butylphenyl)-21,22-dihydroporphyrin-5-yl]phenoxy]benzaldehyde is sourced from PubChem (CID 102339268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).