2,3,5,7-tetraethoxy-8-phenylporphyrin

C34H32N4O4 — CID 174962422

IUPAC2,3,5,7-tetraethoxy-8-phenylporphyrin
SMILESCCOC1=C(OCC)/C2=C(\OCC)C3=N/C(=C\C4=N/C(=C\C5=N/C(=C\C1=N2)C=C5)C=C4)C(c1ccccc1)=C3OCC
InChIInChI=1S/C34H32N4O4/c1-5-39-31-27-20-25-17-15-23(36-25)18-22-14-16-24(35-22)19-26-28(21-12-10-9-11-13-21)32(40-6-2)29(37-26)33(41-7-3)30(38-27)34(31)42-8-4/h9-20H,5-8H2,1-4H3/b22-18-,23-18-,24-19-,25-20-,26-19-,27-20-,33-29+,33-30+
InChIKeyQBQSTCGLAAUSAW-YWSOMCJWSA-N
MW560.65 g/mol
LogP6.56
Rot. Bonds9

About 2,3,5,7-tetraethoxy-8-phenylporphyrin

2,3,5,7-tetraethoxy-8-phenylporphyrin (PubChem CID 174962422) has the molecular formula C34H32N4O4 and a molecular weight of 560.65 g/mol. Its IUPAC name is 2,3,5,7-tetraethoxy-8-phenylporphyrin.

Molecular Properties

Compound Name2,3,5,7-tetraethoxy-8-phenylporphyrin
PubChem CID174962422
Molecular FormulaC34H32N4O4
Molecular Weight560.65 g/mol
Exact Mass560.24
IUPAC Name2,3,5,7-tetraethoxy-8-phenylporphyrin
SMILESCCOC1=C(OCC)/C2=C(\OCC)C3=N/C(=C\C4=N/C(=C\C5=N/C(=C\C1=N2)C=C5)C=C4)C(c1ccccc1)=C3OCC
InChIInChI=1S/C34H32N4O4/c1-5-39-31-27-20-25-17-15-23(36-25)18-22-14-16-24(35-22)19-26-28(21-12-10-9-11-13-21)32(40-6-2)29(37-26)33(41-7-3)30(38-27)34(31)42-8-4/h9-20H,5-8H2,1-4H3/b22-18-,23-18-,24-19-,25-20-,26-19-,27-20-,33-29+,33-30+
InChIKeyQBQSTCGLAAUSAW-YWSOMCJWSA-N
XLogP6.56
TPSA86.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.65
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2,3,5,7-tetraethoxy-8-phenylporphyrin?
The IUPAC name of 2,3,5,7-tetraethoxy-8-phenylporphyrin (CID 174962422) is 2,3,5,7-tetraethoxy-8-phenylporphyrin.
What is the SMILES notation for 2,3,5,7-tetraethoxy-8-phenylporphyrin?
The canonical SMILES for 2,3,5,7-tetraethoxy-8-phenylporphyrin is CCOC1=C(OCC)/C2=C(\OCC)C3=N/C(=C\C4=N/C(=C\C5=N/C(=C\C1=N2)C=C5)C=C4)C(c1ccccc1)=C3OCC.
What is the InChIKey of 2,3,5,7-tetraethoxy-8-phenylporphyrin?
The InChIKey is QBQSTCGLAAUSAW-YWSOMCJWSA-N. The full InChI is InChI=1S/C34H32N4O4/c1-5-39-31-27-20-25-17-15-23(36-25)18-22-14-16-24(35-22)19-26-28(21-12-10-9-11-13-21)32(40-6-2)29(37-26)33(41-7-3)30(38-27)34(31)42-8-4/h9-20H,5-8H2,1-4H3/b22-18-,23-18-,24-19-,25-20-,26-19-,27-20-,33-29+,33-30+.
What are the key properties of 2,3,5,7-tetraethoxy-8-phenylporphyrin?
2,3,5,7-tetraethoxy-8-phenylporphyrin has a molecular weight of 560.65 g/mol, XLogP of 6.56, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,7-tetraethoxy-8-phenylporphyrin is sourced from PubChem (CID 174962422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).