8,10-dimethoxy-2,3,5,7-tetraphenylporphyrin

C46H32N4O2 — CID 126722708

IUPAC8,10-dimethoxy-2,3,5,7-tetraphenylporphyrin
SMILESCOC1=C(c2ccccc2)/C2=C(\c3ccccc3)C3=N/C(=C\C4=N/C(=C\C5=N/C(=C(/OC)C1=N2)C=C5)C=C4)C(c1ccccc1)=C3c1ccccc1
InChIInChI=1S/C46H32N4O2/c1-51-45-36-26-25-34(48-36)27-33-23-24-35(47-33)28-37-38(29-15-7-3-8-16-29)39(30-17-9-4-10-18-30)42(49-37)40(31-19-11-5-12-20-31)43-41(32-21-13-6-14-22-32)46(52-2)44(45)50-43/h3-28H,1-2H3/b33-27-,34-27-,35-28-,37-28-,42-40-,43-40-,45-36+,45-44+
InChIKeyFVNRMPOAZXEPRS-HNJIJYJOSA-N
MW672.79 g/mol
LogP9.64
Rot. Bonds6

About 8,10-dimethoxy-2,3,5,7-tetraphenylporphyrin

8,10-dimethoxy-2,3,5,7-tetraphenylporphyrin (PubChem CID 126722708) has the molecular formula C46H32N4O2 and a molecular weight of 672.79 g/mol. Its IUPAC name is 8,10-dimethoxy-2,3,5,7-tetraphenylporphyrin.

Molecular Properties

Compound Name8,10-dimethoxy-2,3,5,7-tetraphenylporphyrin
PubChem CID126722708
Molecular FormulaC46H32N4O2
Molecular Weight672.79 g/mol
Exact Mass672.25
IUPAC Name8,10-dimethoxy-2,3,5,7-tetraphenylporphyrin
SMILESCOC1=C(c2ccccc2)/C2=C(\c3ccccc3)C3=N/C(=C\C4=N/C(=C\C5=N/C(=C(/OC)C1=N2)C=C5)C=C4)C(c1ccccc1)=C3c1ccccc1
InChIInChI=1S/C46H32N4O2/c1-51-45-36-26-25-34(48-36)27-33-23-24-35(47-33)28-37-38(29-15-7-3-8-16-29)39(30-17-9-4-10-18-30)42(49-37)40(31-19-11-5-12-20-31)43-41(32-21-13-6-14-22-32)46(52-2)44(45)50-43/h3-28H,1-2H3/b33-27-,34-27-,35-28-,37-28-,42-40-,43-40-,45-36+,45-44+
InChIKeyFVNRMPOAZXEPRS-HNJIJYJOSA-N
XLogP9.64
TPSA67.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.79
LogP ≤ 59.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8,10-dimethoxy-2,3,5,7-tetraphenylporphyrin?
The IUPAC name of 8,10-dimethoxy-2,3,5,7-tetraphenylporphyrin (CID 126722708) is 8,10-dimethoxy-2,3,5,7-tetraphenylporphyrin.
What is the SMILES notation for 8,10-dimethoxy-2,3,5,7-tetraphenylporphyrin?
The canonical SMILES for 8,10-dimethoxy-2,3,5,7-tetraphenylporphyrin is COC1=C(c2ccccc2)/C2=C(\c3ccccc3)C3=N/C(=C\C4=N/C(=C\C5=N/C(=C(/OC)C1=N2)C=C5)C=C4)C(c1ccccc1)=C3c1ccccc1.
What is the InChIKey of 8,10-dimethoxy-2,3,5,7-tetraphenylporphyrin?
The InChIKey is FVNRMPOAZXEPRS-HNJIJYJOSA-N. The full InChI is InChI=1S/C46H32N4O2/c1-51-45-36-26-25-34(48-36)27-33-23-24-35(47-33)28-37-38(29-15-7-3-8-16-29)39(30-17-9-4-10-18-30)42(49-37)40(31-19-11-5-12-20-31)43-41(32-21-13-6-14-22-32)46(52-2)44(45)50-43/h3-28H,1-2H3/b33-27-,34-27-,35-28-,37-28-,42-40-,43-40-,45-36+,45-44+.
What are the key properties of 8,10-dimethoxy-2,3,5,7-tetraphenylporphyrin?
8,10-dimethoxy-2,3,5,7-tetraphenylporphyrin has a molecular weight of 672.79 g/mol, XLogP of 9.64, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8,10-dimethoxy-2,3,5,7-tetraphenylporphyrin is sourced from PubChem (CID 126722708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).