4-[10,15,20-tris(4-methylphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzoic acid

C48H38N4O2 — CID 54208632

IUPAC4-[10,15,20-tris(4-methylphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzoic acid
SMILESCc1ccc(C2=c3ccc([nH]3)=C(c3ccc(C)cc3)c3ccc([nH]3)C(c3ccc(C(=O)O)cc3)=c3ccc([nH]3)=C(c3ccc(C)cc3)c3ccc2[nH]3)cc1
InChIInChI=1S/C48H38N4O2/c1-28-4-10-31(11-5-28)44-36-20-22-38(49-36)45(32-12-6-29(2)7-13-32)40-24-26-42(51-40)47(34-16-18-35(19-17-34)48(53)54)43-27-25-41(52-43)46(39-23-21-37(44)50-39)33-14-8-30(3)9-15-33/h4-27,49-52H,1-3H3,(H,53,54)
InChIKeyYDWCZTHWXTWLDH-UHFFFAOYSA-N
MW702.86 g/mol
LogP6.93
Rot. Bonds5

About 4-[10,15,20-tris(4-methylphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzoic acid

4-[10,15,20-tris(4-methylphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzoic acid (PubChem CID 54208632) has the molecular formula C48H38N4O2 and a molecular weight of 702.86 g/mol. Its IUPAC name is 4-[10,15,20-tris(4-methylphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzoic acid.

Molecular Properties

Compound Name4-[10,15,20-tris(4-methylphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzoic acid
PubChem CID54208632
Molecular FormulaC48H38N4O2
Molecular Weight702.86 g/mol
Exact Mass702.30
IUPAC Name4-[10,15,20-tris(4-methylphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzoic acid
SMILESCc1ccc(C2=c3ccc([nH]3)=C(c3ccc(C)cc3)c3ccc([nH]3)C(c3ccc(C(=O)O)cc3)=c3ccc([nH]3)=C(c3ccc(C)cc3)c3ccc2[nH]3)cc1
InChIInChI=1S/C48H38N4O2/c1-28-4-10-31(11-5-28)44-36-20-22-38(49-36)45(32-12-6-29(2)7-13-32)40-24-26-42(51-40)47(34-16-18-35(19-17-34)48(53)54)43-27-25-41(52-43)46(39-23-21-37(44)50-39)33-14-8-30(3)9-15-33/h4-27,49-52H,1-3H3,(H,53,54)
InChIKeyYDWCZTHWXTWLDH-UHFFFAOYSA-N
XLogP6.93
TPSA100.46 Ų
H-Bond Donors5
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.86
LogP ≤ 56.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-[10,15,20-tris(4-methylphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzoic acid?
The IUPAC name of 4-[10,15,20-tris(4-methylphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzoic acid (CID 54208632) is 4-[10,15,20-tris(4-methylphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzoic acid.
What is the SMILES notation for 4-[10,15,20-tris(4-methylphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzoic acid?
The canonical SMILES for 4-[10,15,20-tris(4-methylphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzoic acid is Cc1ccc(C2=c3ccc([nH]3)=C(c3ccc(C)cc3)c3ccc([nH]3)C(c3ccc(C(=O)O)cc3)=c3ccc([nH]3)=C(c3ccc(C)cc3)c3ccc2[nH]3)cc1.
What is the InChIKey of 4-[10,15,20-tris(4-methylphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzoic acid?
The InChIKey is YDWCZTHWXTWLDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H38N4O2/c1-28-4-10-31(11-5-28)44-36-20-22-38(49-36)45(32-12-6-29(2)7-13-32)40-24-26-42(51-40)47(34-16-18-35(19-17-34)48(53)54)43-27-25-41(52-43)46(39-23-21-37(44)50-39)33-14-8-30(3)9-15-33/h4-27,49-52H,1-3H3,(H,53,54).
What are the key properties of 4-[10,15,20-tris(4-methylphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzoic acid?
4-[10,15,20-tris(4-methylphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzoic acid has a molecular weight of 702.86 g/mol, XLogP of 6.93, 5 rotatable bonds, 5 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[10,15,20-tris(4-methylphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzoic acid is sourced from PubChem (CID 54208632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).