5-(4-prop-2-ynoxyphenyl)-15-(2,3,5,6-tetrafluoro-4-phenylsulfanylphenyl)-21,23-dihydroporphyrin

C41H24F4N4OS — CID 136738854

IUPAC5-(4-prop-2-ynoxyphenyl)-15-(2,3,5,6-tetrafluoro-4-phenylsulfanylphenyl)-21,23-dihydroporphyrin
SMILESC#CCOc1ccc(-c2c3nc(cc4ccc([nH]4)c(-c4c(F)c(F)c(Sc5ccccc5)c(F)c4F)c4nc(cc5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C41H24F4N4OS/c1-2-20-50-28-14-8-23(9-15-28)34-30-16-10-24(46-30)21-26-12-18-32(48-26)35(33-19-13-27(49-33)22-25-11-17-31(34)47-25)36-37(42)39(44)41(40(45)38(36)43)51-29-6-4-3-5-7-29/h1,3-19,21-22,46,49H,20H2/b24-21-,25-22-,26-21-,27-22-,34-30-,34-31-,35-32+,35-33+
InChIKeyIBXVBMZPENGMRS-VJPHTPQCSA-N
MW696.73 g/mol
LogP10.71
Rot. Bonds6

About 5-(4-prop-2-ynoxyphenyl)-15-(2,3,5,6-tetrafluoro-4-phenylsulfanylphenyl)-21,23-dihydroporphyrin

5-(4-prop-2-ynoxyphenyl)-15-(2,3,5,6-tetrafluoro-4-phenylsulfanylphenyl)-21,23-dihydroporphyrin (PubChem CID 136738854) has the molecular formula C41H24F4N4OS and a molecular weight of 696.73 g/mol. Its IUPAC name is 5-(4-prop-2-ynoxyphenyl)-15-(2,3,5,6-tetrafluoro-4-phenylsulfanylphenyl)-21,23-dihydroporphyrin.

Molecular Properties

Compound Name5-(4-prop-2-ynoxyphenyl)-15-(2,3,5,6-tetrafluoro-4-phenylsulfanylphenyl)-21,23-dihydroporphyrin
PubChem CID136738854
Molecular FormulaC41H24F4N4OS
Molecular Weight696.73 g/mol
Exact Mass696.16
IUPAC Name5-(4-prop-2-ynoxyphenyl)-15-(2,3,5,6-tetrafluoro-4-phenylsulfanylphenyl)-21,23-dihydroporphyrin
SMILESC#CCOc1ccc(-c2c3nc(cc4ccc([nH]4)c(-c4c(F)c(F)c(Sc5ccccc5)c(F)c4F)c4nc(cc5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C41H24F4N4OS/c1-2-20-50-28-14-8-23(9-15-28)34-30-16-10-24(46-30)21-26-12-18-32(48-26)35(33-19-13-27(49-33)22-25-11-17-31(34)47-25)36-37(42)39(44)41(40(45)38(36)43)51-29-6-4-3-5-7-29/h1,3-19,21-22,46,49H,20H2/b24-21-,25-22-,26-21-,27-22-,34-30-,34-31-,35-32+,35-33+
InChIKeyIBXVBMZPENGMRS-VJPHTPQCSA-N
XLogP10.71
TPSA66.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.73
LogP ≤ 510.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 5-(4-prop-2-ynoxyphenyl)-15-(2,3,5,6-tetrafluoro-4-phenylsulfanylphenyl)-21,23-dihydroporphyrin with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(4-prop-2-ynoxyphenyl)-15-(2,3,5,6-tetrafluoro-4-phenylsulfanylphenyl)-21,23-dihydroporphyrin?
The IUPAC name of 5-(4-prop-2-ynoxyphenyl)-15-(2,3,5,6-tetrafluoro-4-phenylsulfanylphenyl)-21,23-dihydroporphyrin (CID 136738854) is 5-(4-prop-2-ynoxyphenyl)-15-(2,3,5,6-tetrafluoro-4-phenylsulfanylphenyl)-21,23-dihydroporphyrin.
What is the SMILES notation for 5-(4-prop-2-ynoxyphenyl)-15-(2,3,5,6-tetrafluoro-4-phenylsulfanylphenyl)-21,23-dihydroporphyrin?
The canonical SMILES for 5-(4-prop-2-ynoxyphenyl)-15-(2,3,5,6-tetrafluoro-4-phenylsulfanylphenyl)-21,23-dihydroporphyrin is C#CCOc1ccc(-c2c3nc(cc4ccc([nH]4)c(-c4c(F)c(F)c(Sc5ccccc5)c(F)c4F)c4nc(cc5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of 5-(4-prop-2-ynoxyphenyl)-15-(2,3,5,6-tetrafluoro-4-phenylsulfanylphenyl)-21,23-dihydroporphyrin?
The InChIKey is IBXVBMZPENGMRS-VJPHTPQCSA-N. The full InChI is InChI=1S/C41H24F4N4OS/c1-2-20-50-28-14-8-23(9-15-28)34-30-16-10-24(46-30)21-26-12-18-32(48-26)35(33-19-13-27(49-33)22-25-11-17-31(34)47-25)36-37(42)39(44)41(40(45)38(36)43)51-29-6-4-3-5-7-29/h1,3-19,21-22,46,49H,20H2/b24-21-,25-22-,26-21-,27-22-,34-30-,34-31-,35-32+,35-33+.
What are the key properties of 5-(4-prop-2-ynoxyphenyl)-15-(2,3,5,6-tetrafluoro-4-phenylsulfanylphenyl)-21,23-dihydroporphyrin?
5-(4-prop-2-ynoxyphenyl)-15-(2,3,5,6-tetrafluoro-4-phenylsulfanylphenyl)-21,23-dihydroporphyrin has a molecular weight of 696.73 g/mol, XLogP of 10.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-prop-2-ynoxyphenyl)-15-(2,3,5,6-tetrafluoro-4-phenylsulfanylphenyl)-21,23-dihydroporphyrin is sourced from PubChem (CID 136738854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).