[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]sulfanylmethanedithioic acid

C45H30N4S3 — CID 137302487

About [4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]sulfanylmethanedithioic acid

[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]sulfanylmethanedithioic acid (PubChem CID 137302487) has the molecular formula C45H30N4S3 and a molecular weight of 722.96 g/mol. Its IUPAC name is [4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]sulfanylmethanedithioic acid.

Molecular Properties

• Compound Name: [4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]sulfanylmethanedithioic acid
• PubChem CID: 137302487
• Molecular Formula: C45H30N4S3
• Molecular Weight: 722.96 g/mol
• Exact Mass: 722.16
• IUPAC Name: [4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]sulfanylmethanedithioic acid
• SMILES: S=C(S)Sc1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1
• InChI: InChI=1S/C45H30N4S3/c50-45(51)52-32-18-16-31(17-19-32)44-39-26-24-37(48-39)42(29-12-6-2-7-13-29)35-22-20-33(46-35)41(28-10-4-1-5-11-28)34-21-23-36(47-34)43(30-14-8-3-9-15-30)38-25-27-40(44)49-38/h1-27,46,49H,(H,50,51)/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-
• InChIKey: FIUWTQVEPWJRFM-LWQDQPMZSA-N
• XLogP: 12.63
• TPSA: 57.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.96
LogP ≤ 5	12.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]sulfanylmethanedithioic acid?

The IUPAC name of [4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]sulfanylmethanedithioic acid (CID 137302487) is [4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]sulfanylmethanedithioic acid.

What is the SMILES notation for [4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]sulfanylmethanedithioic acid?

The canonical SMILES for [4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]sulfanylmethanedithioic acid is S=C(S)Sc1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1.

What is the InChIKey of [4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]sulfanylmethanedithioic acid?

The InChIKey is FIUWTQVEPWJRFM-LWQDQPMZSA-N. The full InChI is InChI=1S/C45H30N4S3/c50-45(51)52-32-18-16-31(17-19-32)44-39-26-24-37(48-39)42(29-12-6-2-7-13-29)35-22-20-33(46-35)41(28-10-4-1-5-11-28)34-21-23-36(47-34)43(30-14-8-3-9-15-30)38-25-27-40(44)49-38/h1-27,46,49H,(H,50,51)/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-.

What are the key properties of [4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]sulfanylmethanedithioic acid?

[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]sulfanylmethanedithioic acid has a molecular weight of 722.96 g/mol, XLogP of 12.63, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]sulfanylmethanedithioic acid is sourced from PubChem (CID 137302487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).