15-[4-[2-[4-[2-[4-(23,24-dihydroporphyrin-5-yl)phenyl]ethynyl]naphthalen-1-yl]ethynyl]phenyl]-21,22-dihydroporphyrin

C66H40N8 — CID 101212276

About 15-[4-[2-[4-[2-[4-(23,24-dihydroporphyrin-5-yl)phenyl]ethynyl]naphthalen-1-yl]ethynyl]phenyl]-21,22-dihydroporphyrin

15-[4-[2-[4-[2-[4-(23,24-dihydroporphyrin-5-yl)phenyl]ethynyl]naphthalen-1-yl]ethynyl]phenyl]-21,22-dihydroporphyrin (PubChem CID 101212276) has the molecular formula C66H40N8 and a molecular weight of 945.10 g/mol. Its IUPAC name is 15-[4-[2-[4-[2-[4-(23,24-dihydroporphyrin-5-yl)phenyl]ethynyl]naphthalen-1-yl]ethynyl]phenyl]-21,22-dihydroporphyrin.

Molecular Properties

• Compound Name: 15-[4-[2-[4-[2-[4-(23,24-dihydroporphyrin-5-yl)phenyl]ethynyl]naphthalen-1-yl]ethynyl]phenyl]-21,22-dihydroporphyrin
• PubChem CID: 101212276
• Molecular Formula: C66H40N8
• Molecular Weight: 945.10 g/mol
• Exact Mass: 944.34
• IUPAC Name: 15-[4-[2-[4-[2-[4-(23,24-dihydroporphyrin-5-yl)phenyl]ethynyl]naphthalen-1-yl]ethynyl]phenyl]-21,22-dihydroporphyrin
• SMILES: C(#Cc1ccc(C#Cc2ccc(-c3c4nc(cc5ccc(cc6ccc(cc7nc3C=C7)[nH]6)[nH]5)C=C4)cc2)c2ccccc12)c1ccc(-c2c3nc(cc4ccc(cc5ccc(cc6nc2C=C6)[nH]5)[nH]4)C=C3)cc1
• InChI: InChI=1S/C66H40N8/c1-2-4-60-44(12-6-42-9-15-46(16-10-42)66-63-33-29-57(73-63)39-53-25-21-49(69-53)36-50-22-26-54(70-50)40-58-30-34-64(66)74-58)18-17-43(59(60)3-1)11-5-41-7-13-45(14-8-41)65-61-31-27-55(71-61)37-51-23-19-47(67-51)35-48-20-24-52(68-48)38-56-28-32-62(65)72-56/h1-4,7-10,13-40,67-70H/b47-35-,48-35-,49-36-,50-36-,51-37-,52-38-,53-39-,54-40-,55-37-,56-38-,57-39-,58-40-,65-61-,65-62-,66-63-,66-64-
• InChIKey: JQTHLTXFWLSBAM-GJFKBWHZSA-N
• XLogP: 14.91
• TPSA: 114.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	945.10
LogP ≤ 5	14.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 15-[4-[2-[4-[2-[4-(23,24-dihydroporphyrin-5-yl)phenyl]ethynyl]naphthalen-1-yl]ethynyl]phenyl]-21,22-dihydroporphyrin?

The IUPAC name of 15-[4-[2-[4-[2-[4-(23,24-dihydroporphyrin-5-yl)phenyl]ethynyl]naphthalen-1-yl]ethynyl]phenyl]-21,22-dihydroporphyrin (CID 101212276) is 15-[4-[2-[4-[2-[4-(23,24-dihydroporphyrin-5-yl)phenyl]ethynyl]naphthalen-1-yl]ethynyl]phenyl]-21,22-dihydroporphyrin.

What is the SMILES notation for 15-[4-[2-[4-[2-[4-(23,24-dihydroporphyrin-5-yl)phenyl]ethynyl]naphthalen-1-yl]ethynyl]phenyl]-21,22-dihydroporphyrin?

The canonical SMILES for 15-[4-[2-[4-[2-[4-(23,24-dihydroporphyrin-5-yl)phenyl]ethynyl]naphthalen-1-yl]ethynyl]phenyl]-21,22-dihydroporphyrin is C(#Cc1ccc(C#Cc2ccc(-c3c4nc(cc5ccc(cc6ccc(cc7nc3C=C7)[nH]6)[nH]5)C=C4)cc2)c2ccccc12)c1ccc(-c2c3nc(cc4ccc(cc5ccc(cc6nc2C=C6)[nH]5)[nH]4)C=C3)cc1.

What is the InChIKey of 15-[4-[2-[4-[2-[4-(23,24-dihydroporphyrin-5-yl)phenyl]ethynyl]naphthalen-1-yl]ethynyl]phenyl]-21,22-dihydroporphyrin?

The InChIKey is JQTHLTXFWLSBAM-GJFKBWHZSA-N. The full InChI is InChI=1S/C66H40N8/c1-2-4-60-44(12-6-42-9-15-46(16-10-42)66-63-33-29-57(73-63)39-53-25-21-49(69-53)36-50-22-26-54(70-50)40-58-30-34-64(66)74-58)18-17-43(59(60)3-1)11-5-41-7-13-45(14-8-41)65-61-31-27-55(71-61)37-51-23-19-47(67-51)35-48-20-24-52(68-48)38-56-28-32-62(65)72-56/h1-4,7-10,13-40,67-70H/b47-35-,48-35-,49-36-,50-36-,51-37-,52-38-,53-39-,54-40-,55-37-,56-38-,57-39-,58-40-,65-61-,65-62-,66-63-,66-64-.

What are the key properties of 15-[4-[2-[4-[2-[4-(23,24-dihydroporphyrin-5-yl)phenyl]ethynyl]naphthalen-1-yl]ethynyl]phenyl]-21,22-dihydroporphyrin?

15-[4-[2-[4-[2-[4-(23,24-dihydroporphyrin-5-yl)phenyl]ethynyl]naphthalen-1-yl]ethynyl]phenyl]-21,22-dihydroporphyrin has a molecular weight of 945.10 g/mol, XLogP of 14.91, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 15-[4-[2-[4-[2-[4-(23,24-dihydroporphyrin-5-yl)phenyl]ethynyl]naphthalen-1-yl]ethynyl]phenyl]-21,22-dihydroporphyrin is sourced from PubChem (CID 101212276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).