5-(4-isothiocyanatophenyl)-10,15,20-tris(4-methoxyphenyl)-21,23-dihydroporphyrin

C48H35N5O3S — CID 136748465

About 5-(4-isothiocyanatophenyl)-10,15,20-tris(4-methoxyphenyl)-21,23-dihydroporphyrin

5-(4-isothiocyanatophenyl)-10,15,20-tris(4-methoxyphenyl)-21,23-dihydroporphyrin (PubChem CID 136748465) has the molecular formula C48H35N5O3S and a molecular weight of 761.91 g/mol. Its IUPAC name is 5-(4-isothiocyanatophenyl)-10,15,20-tris(4-methoxyphenyl)-21,23-dihydroporphyrin.

Molecular Properties

• Compound Name: 5-(4-isothiocyanatophenyl)-10,15,20-tris(4-methoxyphenyl)-21,23-dihydroporphyrin
• PubChem CID: 136748465
• Molecular Formula: C48H35N5O3S
• Molecular Weight: 761.91 g/mol
• Exact Mass: 761.25
• IUPAC Name: 5-(4-isothiocyanatophenyl)-10,15,20-tris(4-methoxyphenyl)-21,23-dihydroporphyrin
• SMILES: COc1ccc(-c2c3nc(c(-c4ccc(OC)cc4)c4ccc([nH]4)c(-c4ccc(OC)cc4)c4nc(c(-c5ccc(N=C=S)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
• InChI: InChI=1S/C48H35N5O3S/c1-54-34-14-6-30(7-15-34)46-39-22-20-37(50-39)45(29-4-12-33(13-5-29)49-28-57)38-21-23-40(51-38)47(31-8-16-35(55-2)17-9-31)42-25-27-44(53-42)48(43-26-24-41(46)52-43)32-10-18-36(56-3)19-11-32/h4-27,50,53H,1-3H3/b45-37-,45-38-,46-39-,46-41-,47-40-,47-42-,48-43-,48-44-
• InChIKey: CIQREUZTNWEMIG-PJEPRTEXSA-N
• XLogP: 12.08
• TPSA: 97.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.91
LogP ≤ 5	12.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(4-isothiocyanatophenyl)-10,15,20-tris(4-methoxyphenyl)-21,23-dihydroporphyrin?

The IUPAC name of 5-(4-isothiocyanatophenyl)-10,15,20-tris(4-methoxyphenyl)-21,23-dihydroporphyrin (CID 136748465) is 5-(4-isothiocyanatophenyl)-10,15,20-tris(4-methoxyphenyl)-21,23-dihydroporphyrin.

What is the SMILES notation for 5-(4-isothiocyanatophenyl)-10,15,20-tris(4-methoxyphenyl)-21,23-dihydroporphyrin?

The canonical SMILES for 5-(4-isothiocyanatophenyl)-10,15,20-tris(4-methoxyphenyl)-21,23-dihydroporphyrin is COc1ccc(-c2c3nc(c(-c4ccc(OC)cc4)c4ccc([nH]4)c(-c4ccc(OC)cc4)c4nc(c(-c5ccc(N=C=S)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.

What is the InChIKey of 5-(4-isothiocyanatophenyl)-10,15,20-tris(4-methoxyphenyl)-21,23-dihydroporphyrin?

The InChIKey is CIQREUZTNWEMIG-PJEPRTEXSA-N. The full InChI is InChI=1S/C48H35N5O3S/c1-54-34-14-6-30(7-15-34)46-39-22-20-37(50-39)45(29-4-12-33(13-5-29)49-28-57)38-21-23-40(51-38)47(31-8-16-35(55-2)17-9-31)42-25-27-44(53-42)48(43-26-24-41(46)52-43)32-10-18-36(56-3)19-11-32/h4-27,50,53H,1-3H3/b45-37-,45-38-,46-39-,46-41-,47-40-,47-42-,48-43-,48-44-.

What are the key properties of 5-(4-isothiocyanatophenyl)-10,15,20-tris(4-methoxyphenyl)-21,23-dihydroporphyrin?

5-(4-isothiocyanatophenyl)-10,15,20-tris(4-methoxyphenyl)-21,23-dihydroporphyrin has a molecular weight of 761.91 g/mol, XLogP of 12.08, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-isothiocyanatophenyl)-10,15,20-tris(4-methoxyphenyl)-21,23-dihydroporphyrin is sourced from PubChem (CID 136748465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).