2-methoxy-3,5,7,8-tetraphenylporphyrin

C45H30N4O — CID 66709207

IUPAC2-methoxy-3,5,7,8-tetraphenylporphyrin
SMILESCOC1=C(c2ccccc2)/C2=C(\c3ccccc3)C3=N/C(=C\C4=N/C(=C\C5=N/C(=C\C1=N2)C=C5)C=C4)C(c1ccccc1)=C3c1ccccc1
InChIInChI=1S/C45H30N4O/c1-50-45-38-28-36-25-23-34(47-36)26-33-22-24-35(46-33)27-37-39(29-14-6-2-7-15-29)40(30-16-8-3-9-17-30)43(48-37)41(31-18-10-4-11-19-31)44(49-38)42(45)32-20-12-5-13-21-32/h2-28H,1H3/b33-26-,34-26-,35-27-,36-28-,37-27-,38-28-,43-41-,44-41-
InChIKeyGYMXTEMHPIJRRH-RJOPRPFDSA-N
MW642.76 g/mol
LogP9.66
Rot. Bonds5

About 2-methoxy-3,5,7,8-tetraphenylporphyrin

2-methoxy-3,5,7,8-tetraphenylporphyrin (PubChem CID 66709207) has the molecular formula C45H30N4O and a molecular weight of 642.76 g/mol. Its IUPAC name is 2-methoxy-3,5,7,8-tetraphenylporphyrin.

Molecular Properties

Compound Name2-methoxy-3,5,7,8-tetraphenylporphyrin
PubChem CID66709207
Molecular FormulaC45H30N4O
Molecular Weight642.76 g/mol
Exact Mass642.24
IUPAC Name2-methoxy-3,5,7,8-tetraphenylporphyrin
SMILESCOC1=C(c2ccccc2)/C2=C(\c3ccccc3)C3=N/C(=C\C4=N/C(=C\C5=N/C(=C\C1=N2)C=C5)C=C4)C(c1ccccc1)=C3c1ccccc1
InChIInChI=1S/C45H30N4O/c1-50-45-38-28-36-25-23-34(47-36)26-33-22-24-35(46-33)27-37-39(29-14-6-2-7-15-29)40(30-16-8-3-9-17-30)43(48-37)41(31-18-10-4-11-19-31)44(49-38)42(45)32-20-12-5-13-21-32/h2-28H,1H3/b33-26-,34-26-,35-27-,36-28-,37-27-,38-28-,43-41-,44-41-
InChIKeyGYMXTEMHPIJRRH-RJOPRPFDSA-N
XLogP9.66
TPSA58.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.76
LogP ≤ 59.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

8,10,12,13,15-Pentafluoro-2,3,5,7-tetraphenylporphyrin
CID 66696861
2,3,5,7-Tetrakis(2-fluorophenyl)porphyrin
CID 67905133
2,3,5,7-Tetraphenyl-8-(trifluoromethyl)porphyrin
CID 175231803
(5,10,15,20-Tetraphenylporphyrin cation-radical)(oxo)iron(IV)
CID 60182260
2,3,5,7-Tetrakis(4-fluorophenyl)porphyrin
CID 67743327
2,3,5,7-Tetraphenylporphyrin
CID 66584706
2,3,5,7-Tetraphenylporphyrin;ZINC
CID 66638867
CID 66704209
CID 66704209
Cobalt;2-methoxy-3,5,7,8-tetraphenylporphyrin
CID 66709206
Copper;2,3,5,7-tetraphenylporphyrin
CID 66743863
2,3,5-Triphenylporphyrin
CID 66954634
(3,5,7,8-Tetraphenylporphyrin-2-yl)boronic acid
CID 67600477

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3,5,7,8-tetraphenylporphyrin?
The IUPAC name of 2-methoxy-3,5,7,8-tetraphenylporphyrin (CID 66709207) is 2-methoxy-3,5,7,8-tetraphenylporphyrin.
What is the SMILES notation for 2-methoxy-3,5,7,8-tetraphenylporphyrin?
The canonical SMILES for 2-methoxy-3,5,7,8-tetraphenylporphyrin is COC1=C(c2ccccc2)/C2=C(\c3ccccc3)C3=N/C(=C\C4=N/C(=C\C5=N/C(=C\C1=N2)C=C5)C=C4)C(c1ccccc1)=C3c1ccccc1.
What is the InChIKey of 2-methoxy-3,5,7,8-tetraphenylporphyrin?
The InChIKey is GYMXTEMHPIJRRH-RJOPRPFDSA-N. The full InChI is InChI=1S/C45H30N4O/c1-50-45-38-28-36-25-23-34(47-36)26-33-22-24-35(46-33)27-37-39(29-14-6-2-7-15-29)40(30-16-8-3-9-17-30)43(48-37)41(31-18-10-4-11-19-31)44(49-38)42(45)32-20-12-5-13-21-32/h2-28H,1H3/b33-26-,34-26-,35-27-,36-28-,37-27-,38-28-,43-41-,44-41-.
What are the key properties of 2-methoxy-3,5,7,8-tetraphenylporphyrin?
2-methoxy-3,5,7,8-tetraphenylporphyrin has a molecular weight of 642.76 g/mol, XLogP of 9.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3,5,7,8-tetraphenylporphyrin is sourced from PubChem (CID 66709207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).