methyl-octyl-[10,15,20-tris(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]sulfanium

C71H93N4S+ — CID 136835073

About methyl-octyl-[10,15,20-tris(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]sulfanium

methyl-octyl-[10,15,20-tris(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]sulfanium (PubChem CID 136835073) has the molecular formula C71H93N4S+ and a molecular weight of 1034.62 g/mol. Its IUPAC name is methyl-octyl-[10,15,20-tris(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]sulfanium.

Molecular Properties

• Compound Name: methyl-octyl-[10,15,20-tris(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]sulfanium
• PubChem CID: 136835073
• Molecular Formula: C71H93N4S+
• Molecular Weight: 1034.62 g/mol
• Exact Mass: 1033.71
• IUPAC Name: methyl-octyl-[10,15,20-tris(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]sulfanium
• SMILES: CCCCCCCC[S+](C)c1c2nc(c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3ccc([nH]3)c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3nc(c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4ccc1[nH]4)C=C3)C=C2
• InChI: InChI=1S/C71H93N4S/c1-21-22-23-24-25-26-35-76(20)65-60-33-31-58(74-60)63(46-38-50(68(8,9)10)43-51(39-46)69(11,12)13)56-29-27-54(72-56)62(45-36-48(66(2,3)4)42-49(37-45)67(5,6)7)55-28-30-57(73-55)64(59-32-34-61(65)75-59)47-40-52(70(14,15)16)44-53(41-47)71(17,18)19/h27-34,36-44,72,75H,21-26,35H2,1-20H3/q+1/b62-54-,62-55-,63-56-,63-58-,64-57-,64-59-,65-60+,65-61+
• InChIKey: ORIWAEASUQANGH-OHUNRZNDSA-N
• XLogP: 20.41
• TPSA: 57.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1034.62
LogP ≤ 5	20.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl-octyl-[10,15,20-tris(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]sulfanium?

The IUPAC name of methyl-octyl-[10,15,20-tris(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]sulfanium (CID 136835073) is methyl-octyl-[10,15,20-tris(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]sulfanium.

What is the SMILES notation for methyl-octyl-[10,15,20-tris(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]sulfanium?

The canonical SMILES for methyl-octyl-[10,15,20-tris(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]sulfanium is CCCCCCCC[S+](C)c1c2nc(c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3ccc([nH]3)c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3nc(c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4ccc1[nH]4)C=C3)C=C2.

What is the InChIKey of methyl-octyl-[10,15,20-tris(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]sulfanium?

The InChIKey is ORIWAEASUQANGH-OHUNRZNDSA-N. The full InChI is InChI=1S/C71H93N4S/c1-21-22-23-24-25-26-35-76(20)65-60-33-31-58(74-60)63(46-38-50(68(8,9)10)43-51(39-46)69(11,12)13)56-29-27-54(72-56)62(45-36-48(66(2,3)4)42-49(37-45)67(5,6)7)55-28-30-57(73-55)64(59-32-34-61(65)75-59)47-40-52(70(14,15)16)44-53(41-47)71(17,18)19/h27-34,36-44,72,75H,21-26,35H2,1-20H3/q+1/b62-54-,62-55-,63-56-,63-58-,64-57-,64-59-,65-60+,65-61+.

What are the key properties of methyl-octyl-[10,15,20-tris(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]sulfanium?

methyl-octyl-[10,15,20-tris(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]sulfanium has a molecular weight of 1034.62 g/mol, XLogP of 20.41, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for methyl-octyl-[10,15,20-tris(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]sulfanium is sourced from PubChem (CID 136835073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).