10-butyl-3-[2-[10,20-didecyl-15-[2-(4-methylphenyl)ethynyl]-21,22-dihydroporphyrin-5-yl]ethynyl]phenothiazine

C67H75N5S — CID 161273736

About 10-butyl-3-[2-[10,20-didecyl-15-[2-(4-methylphenyl)ethynyl]-21,22-dihydroporphyrin-5-yl]ethynyl]phenothiazine

10-butyl-3-[2-[10,20-didecyl-15-[2-(4-methylphenyl)ethynyl]-21,22-dihydroporphyrin-5-yl]ethynyl]phenothiazine (PubChem CID 161273736) has the molecular formula C67H75N5S and a molecular weight of 982.44 g/mol. Its IUPAC name is 10-butyl-3-[2-[10,20-didecyl-15-[2-(4-methylphenyl)ethynyl]-21,22-dihydroporphyrin-5-yl]ethynyl]phenothiazine.

Molecular Properties

• Compound Name: 10-butyl-3-[2-[10,20-didecyl-15-[2-(4-methylphenyl)ethynyl]-21,22-dihydroporphyrin-5-yl]ethynyl]phenothiazine
• PubChem CID: 161273736
• Molecular Formula: C67H75N5S
• Molecular Weight: 982.44 g/mol
• Exact Mass: 981.57
• IUPAC Name: 10-butyl-3-[2-[10,20-didecyl-15-[2-(4-methylphenyl)ethynyl]-21,22-dihydroporphyrin-5-yl]ethynyl]phenothiazine
• SMILES: CCCCCCCCCCc1c2nc(c(C#Cc3ccc(C)cc3)c3nc(c(CCCCCCCCCC)c4ccc([nH]4)c(C#Cc4ccc5c(c4)Sc4ccccc4N5CCCC)c4ccc1[nH]4)C=C3)C=C2
• InChI: InChI=1S/C67H75N5S/c1-5-8-11-13-15-17-19-21-25-52-56-38-42-60(68-56)54(36-33-50-31-29-49(4)30-32-50)61-43-39-57(69-61)53(26-22-20-18-16-14-12-9-6-2)59-41-45-63(71-59)55(62-44-40-58(52)70-62)37-34-51-35-46-65-67(48-51)73-66-28-24-23-27-64(66)72(65)47-10-7-3/h23-24,27-32,35,38-46,48,70-71H,5-22,25-26,47H2,1-4H3/b56-52-,57-53-,58-52-,59-53-,60-54-,61-54-,62-55-,63-55-
• InChIKey: NGLDCPJKKLKYFO-HLBIEZTRSA-N
• XLogP: 18.53
• TPSA: 60.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 21
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	982.44
LogP ≤ 5	18.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-butyl-3-[2-[10,20-didecyl-15-[2-(4-methylphenyl)ethynyl]-21,22-dihydroporphyrin-5-yl]ethynyl]phenothiazine?

The IUPAC name of 10-butyl-3-[2-[10,20-didecyl-15-[2-(4-methylphenyl)ethynyl]-21,22-dihydroporphyrin-5-yl]ethynyl]phenothiazine (CID 161273736) is 10-butyl-3-[2-[10,20-didecyl-15-[2-(4-methylphenyl)ethynyl]-21,22-dihydroporphyrin-5-yl]ethynyl]phenothiazine.

What is the SMILES notation for 10-butyl-3-[2-[10,20-didecyl-15-[2-(4-methylphenyl)ethynyl]-21,22-dihydroporphyrin-5-yl]ethynyl]phenothiazine?

The canonical SMILES for 10-butyl-3-[2-[10,20-didecyl-15-[2-(4-methylphenyl)ethynyl]-21,22-dihydroporphyrin-5-yl]ethynyl]phenothiazine is CCCCCCCCCCc1c2nc(c(C#Cc3ccc(C)cc3)c3nc(c(CCCCCCCCCC)c4ccc([nH]4)c(C#Cc4ccc5c(c4)Sc4ccccc4N5CCCC)c4ccc1[nH]4)C=C3)C=C2.

What is the InChIKey of 10-butyl-3-[2-[10,20-didecyl-15-[2-(4-methylphenyl)ethynyl]-21,22-dihydroporphyrin-5-yl]ethynyl]phenothiazine?

The InChIKey is NGLDCPJKKLKYFO-HLBIEZTRSA-N. The full InChI is InChI=1S/C67H75N5S/c1-5-8-11-13-15-17-19-21-25-52-56-38-42-60(68-56)54(36-33-50-31-29-49(4)30-32-50)61-43-39-57(69-61)53(26-22-20-18-16-14-12-9-6-2)59-41-45-63(71-59)55(62-44-40-58(52)70-62)37-34-51-35-46-65-67(48-51)73-66-28-24-23-27-64(66)72(65)47-10-7-3/h23-24,27-32,35,38-46,48,70-71H,5-22,25-26,47H2,1-4H3/b56-52-,57-53-,58-52-,59-53-,60-54-,61-54-,62-55-,63-55-.

What are the key properties of 10-butyl-3-[2-[10,20-didecyl-15-[2-(4-methylphenyl)ethynyl]-21,22-dihydroporphyrin-5-yl]ethynyl]phenothiazine?

10-butyl-3-[2-[10,20-didecyl-15-[2-(4-methylphenyl)ethynyl]-21,22-dihydroporphyrin-5-yl]ethynyl]phenothiazine has a molecular weight of 982.44 g/mol, XLogP of 18.53, 21 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 10-butyl-3-[2-[10,20-didecyl-15-[2-(4-methylphenyl)ethynyl]-21,22-dihydroporphyrin-5-yl]ethynyl]phenothiazine is sourced from PubChem (CID 161273736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).