iron(3+);5,10,15,20-tetraphenylporphyrin-22,24-diide;trifluoromethanesulfonate

C45H28F3FeN4O3S — CID 10930845

IUPACiron(3+);5,10,15,20-tetraphenylporphyrin-22,24-diide;trifluoromethanesulfonate
SMILESC1=Cc2nc1c(-c1ccccc1)c1ccc([n-]1)c(-c1ccccc1)c1nc(c(-c3ccccc3)c3ccc([n-]3)c2-c2ccccc2)C=C1.O=S(=O)([O-])C(F)(F)F.[Fe+3]
InChIInChI=1S/C44H28N4.CHF3O3S.Fe/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36;2-1(3,4)8(5,6)7;/h1-28H;(H,5,6,7);/q-2;;+3/p-1/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;;
InChIKeyGVOVVWRDRVOPRZ-YKKPBKTHSA-M
MW817.65 g/mol
LogP10.63
Rot. Bonds4

About iron(3+);5,10,15,20-tetraphenylporphyrin-22,24-diide;trifluoromethanesulfonate

iron(3+);5,10,15,20-tetraphenylporphyrin-22,24-diide;trifluoromethanesulfonate (PubChem CID 10930845) has the molecular formula C45H28F3FeN4O3S and a molecular weight of 817.65 g/mol. Its IUPAC name is iron(3+);5,10,15,20-tetraphenylporphyrin-22,24-diide;trifluoromethanesulfonate.

Molecular Properties

Compound Nameiron(3+);5,10,15,20-tetraphenylporphyrin-22,24-diide;trifluoromethanesulfonate
PubChem CID10930845
Molecular FormulaC45H28F3FeN4O3S
Molecular Weight817.65 g/mol
Exact Mass817.12
IUPAC Nameiron(3+);5,10,15,20-tetraphenylporphyrin-22,24-diide;trifluoromethanesulfonate
SMILESC1=Cc2nc1c(-c1ccccc1)c1ccc([n-]1)c(-c1ccccc1)c1nc(c(-c3ccccc3)c3ccc([n-]3)c2-c2ccccc2)C=C1.O=S(=O)([O-])C(F)(F)F.[Fe+3]
InChIInChI=1S/C44H28N4.CHF3O3S.Fe/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36;2-1(3,4)8(5,6)7;/h1-28H;(H,5,6,7);/q-2;;+3/p-1/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;;
InChIKeyGVOVVWRDRVOPRZ-YKKPBKTHSA-M
XLogP10.63
TPSA111.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.65
LogP ≤ 510.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of iron(3+);5,10,15,20-tetraphenylporphyrin-22,24-diide;trifluoromethanesulfonate?
The IUPAC name of iron(3+);5,10,15,20-tetraphenylporphyrin-22,24-diide;trifluoromethanesulfonate (CID 10930845) is iron(3+);5,10,15,20-tetraphenylporphyrin-22,24-diide;trifluoromethanesulfonate.
What is the SMILES notation for iron(3+);5,10,15,20-tetraphenylporphyrin-22,24-diide;trifluoromethanesulfonate?
The canonical SMILES for iron(3+);5,10,15,20-tetraphenylporphyrin-22,24-diide;trifluoromethanesulfonate is C1=Cc2nc1c(-c1ccccc1)c1ccc([n-]1)c(-c1ccccc1)c1nc(c(-c3ccccc3)c3ccc([n-]3)c2-c2ccccc2)C=C1.O=S(=O)([O-])C(F)(F)F.[Fe+3].
What is the InChIKey of iron(3+);5,10,15,20-tetraphenylporphyrin-22,24-diide;trifluoromethanesulfonate?
The InChIKey is GVOVVWRDRVOPRZ-YKKPBKTHSA-M. The full InChI is InChI=1S/C44H28N4.CHF3O3S.Fe/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36;2-1(3,4)8(5,6)7;/h1-28H;(H,5,6,7);/q-2;;+3/p-1/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;;.
What are the key properties of iron(3+);5,10,15,20-tetraphenylporphyrin-22,24-diide;trifluoromethanesulfonate?
iron(3+);5,10,15,20-tetraphenylporphyrin-22,24-diide;trifluoromethanesulfonate has a molecular weight of 817.65 g/mol, XLogP of 10.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for iron(3+);5,10,15,20-tetraphenylporphyrin-22,24-diide;trifluoromethanesulfonate is sourced from PubChem (CID 10930845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).