2,3,5,7-tetramethoxy-8-phenylporphyrin;hydrochloride

C30H25ClN4O4 — CID 67008422

IUPAC2,3,5,7-tetramethoxy-8-phenylporphyrin;hydrochloride
SMILESCOC1=C(OC)/C2=C(\OC)C3=N/C(=C\C4=N/C(=C\C5=N/C(=C\C1=N2)C=C5)C=C4)C(c1ccccc1)=C3OC.Cl
InChIInChI=1S/C30H24N4O4.ClH/c1-35-27-23-16-21-13-11-19(32-21)14-18-10-12-20(31-18)15-22-24(17-8-6-5-7-9-17)28(36-2)25(33-22)29(37-3)26(34-23)30(27)38-4;/h5-16H,1-4H3;1H/b18-14-,19-14-,20-15-,21-16-,22-15-,23-16-,29-25+,29-26+;
InChIKeyTXNRRYCWVCYYSL-VQNFVTBYSA-N
MW541.01 g/mol
LogP5.42
Rot. Bonds5

About 2,3,5,7-tetramethoxy-8-phenylporphyrin;hydrochloride

2,3,5,7-tetramethoxy-8-phenylporphyrin;hydrochloride (PubChem CID 67008422) has the molecular formula C30H25ClN4O4 and a molecular weight of 541.01 g/mol. Its IUPAC name is 2,3,5,7-tetramethoxy-8-phenylporphyrin;hydrochloride.

Molecular Properties

Compound Name2,3,5,7-tetramethoxy-8-phenylporphyrin;hydrochloride
PubChem CID67008422
Molecular FormulaC30H25ClN4O4
Molecular Weight541.01 g/mol
Exact Mass540.16
IUPAC Name2,3,5,7-tetramethoxy-8-phenylporphyrin;hydrochloride
SMILESCOC1=C(OC)/C2=C(\OC)C3=N/C(=C\C4=N/C(=C\C5=N/C(=C\C1=N2)C=C5)C=C4)C(c1ccccc1)=C3OC.Cl
InChIInChI=1S/C30H24N4O4.ClH/c1-35-27-23-16-21-13-11-19(32-21)14-18-10-12-20(31-18)15-22-24(17-8-6-5-7-9-17)28(36-2)25(33-22)29(37-3)26(34-23)30(27)38-4;/h5-16H,1-4H3;1H/b18-14-,19-14-,20-15-,21-16-,22-15-,23-16-,29-25+,29-26+;
InChIKeyTXNRRYCWVCYYSL-VQNFVTBYSA-N
XLogP5.42
TPSA86.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.01
LogP ≤ 55.42
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-tetramethoxy-8-phenylporphyrin;hydrochloride?
The IUPAC name of 2,3,5,7-tetramethoxy-8-phenylporphyrin;hydrochloride (CID 67008422) is 2,3,5,7-tetramethoxy-8-phenylporphyrin;hydrochloride.
What is the SMILES notation for 2,3,5,7-tetramethoxy-8-phenylporphyrin;hydrochloride?
The canonical SMILES for 2,3,5,7-tetramethoxy-8-phenylporphyrin;hydrochloride is COC1=C(OC)/C2=C(\OC)C3=N/C(=C\C4=N/C(=C\C5=N/C(=C\C1=N2)C=C5)C=C4)C(c1ccccc1)=C3OC.Cl.
What is the InChIKey of 2,3,5,7-tetramethoxy-8-phenylporphyrin;hydrochloride?
The InChIKey is TXNRRYCWVCYYSL-VQNFVTBYSA-N. The full InChI is InChI=1S/C30H24N4O4.ClH/c1-35-27-23-16-21-13-11-19(32-21)14-18-10-12-20(31-18)15-22-24(17-8-6-5-7-9-17)28(36-2)25(33-22)29(37-3)26(34-23)30(27)38-4;/h5-16H,1-4H3;1H/b18-14-,19-14-,20-15-,21-16-,22-15-,23-16-,29-25+,29-26+;.
What are the key properties of 2,3,5,7-tetramethoxy-8-phenylporphyrin;hydrochloride?
2,3,5,7-tetramethoxy-8-phenylporphyrin;hydrochloride has a molecular weight of 541.01 g/mol, XLogP of 5.42, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,7-tetramethoxy-8-phenylporphyrin;hydrochloride is sourced from PubChem (CID 67008422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).