5,10,15,20-tetrakis[4-[[3,5-bis(prop-2-ynoxy)phenyl]methoxy]phenyl]-21,23-dihydroporphyrin

C96H70N4O12 — CID 132526208

About 5,10,15,20-tetrakis[4-[[3,5-bis(prop-2-ynoxy)phenyl]methoxy]phenyl]-21,23-dihydroporphyrin

5,10,15,20-tetrakis[4-[[3,5-bis(prop-2-ynoxy)phenyl]methoxy]phenyl]-21,23-dihydroporphyrin (PubChem CID 132526208) has the molecular formula C96H70N4O12 and a molecular weight of 1471.63 g/mol. Its IUPAC name is 5,10,15,20-tetrakis[4-[[3,5-bis(prop-2-ynoxy)phenyl]methoxy]phenyl]-21,23-dihydroporphyrin.

Molecular Properties

• Compound Name: 5,10,15,20-tetrakis[4-[[3,5-bis(prop-2-ynoxy)phenyl]methoxy]phenyl]-21,23-dihydroporphyrin
• PubChem CID: 132526208
• Molecular Formula: C96H70N4O12
• Molecular Weight: 1471.63 g/mol
• Exact Mass: 1470.50
• IUPAC Name: 5,10,15,20-tetrakis[4-[[3,5-bis(prop-2-ynoxy)phenyl]methoxy]phenyl]-21,23-dihydroporphyrin
• SMILES: C#CCOc1cc(COc2ccc(-c3c4nc(c(-c5ccc(OCc6cc(OCC#C)cc(OCC#C)c6)cc5)c5ccc([nH]5)c(-c5ccc(OCc6cc(OCC#C)cc(OCC#C)c6)cc5)c5nc(c(-c6ccc(OCc7cc(OCC#C)cc(OCC#C)c7)cc6)c6ccc3[nH]6)C=C5)C=C4)cc2)cc(OCC#C)c1
• InChI: InChI=1S/C96H70N4O12/c1-9-41-101-77-49-65(50-78(57-77)102-42-10-2)61-109-73-25-17-69(18-26-73)93-85-33-35-87(97-85)94(70-19-27-74(28-20-70)110-62-66-51-79(103-43-11-3)58-80(52-66)104-44-12-4)89-37-39-91(99-89)96(72-23-31-76(32-24-72)112-64-68-55-83(107-47-15-7)60-84(56-68)108-48-16-8)92-40-38-90(100-92)95(88-36-34-86(93)98-88)71-21-29-75(30-22-71)111-63-67-53-81(105-45-13-5)59-82(54-67)106-46-14-6/h1-8,17-40,49-60,97,100H,41-48,61-64H2/b93-85-,93-86-,94-87-,94-89-,95-88-,95-90-,96-91-,96-92-
• InChIKey: FTZNLDSJYWLLJQ-XMQHCKRDSA-N
• XLogP: 17.74
• TPSA: 168.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 32
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1471.63
LogP ≤ 5	17.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,10,15,20-tetrakis[4-[[3,5-bis(prop-2-ynoxy)phenyl]methoxy]phenyl]-21,23-dihydroporphyrin?

The IUPAC name of 5,10,15,20-tetrakis[4-[[3,5-bis(prop-2-ynoxy)phenyl]methoxy]phenyl]-21,23-dihydroporphyrin (CID 132526208) is 5,10,15,20-tetrakis[4-[[3,5-bis(prop-2-ynoxy)phenyl]methoxy]phenyl]-21,23-dihydroporphyrin.

What is the SMILES notation for 5,10,15,20-tetrakis[4-[[3,5-bis(prop-2-ynoxy)phenyl]methoxy]phenyl]-21,23-dihydroporphyrin?

The canonical SMILES for 5,10,15,20-tetrakis[4-[[3,5-bis(prop-2-ynoxy)phenyl]methoxy]phenyl]-21,23-dihydroporphyrin is C#CCOc1cc(COc2ccc(-c3c4nc(c(-c5ccc(OCc6cc(OCC#C)cc(OCC#C)c6)cc5)c5ccc([nH]5)c(-c5ccc(OCc6cc(OCC#C)cc(OCC#C)c6)cc5)c5nc(c(-c6ccc(OCc7cc(OCC#C)cc(OCC#C)c7)cc6)c6ccc3[nH]6)C=C5)C=C4)cc2)cc(OCC#C)c1.

What is the InChIKey of 5,10,15,20-tetrakis[4-[[3,5-bis(prop-2-ynoxy)phenyl]methoxy]phenyl]-21,23-dihydroporphyrin?

The InChIKey is FTZNLDSJYWLLJQ-XMQHCKRDSA-N. The full InChI is InChI=1S/C96H70N4O12/c1-9-41-101-77-49-65(50-78(57-77)102-42-10-2)61-109-73-25-17-69(18-26-73)93-85-33-35-87(97-85)94(70-19-27-74(28-20-70)110-62-66-51-79(103-43-11-3)58-80(52-66)104-44-12-4)89-37-39-91(99-89)96(72-23-31-76(32-24-72)112-64-68-55-83(107-47-15-7)60-84(56-68)108-48-16-8)92-40-38-90(100-92)95(88-36-34-86(93)98-88)71-21-29-75(30-22-71)111-63-67-53-81(105-45-13-5)59-82(54-67)106-46-14-6/h1-8,17-40,49-60,97,100H,41-48,61-64H2/b93-85-,93-86-,94-87-,94-89-,95-88-,95-90-,96-91-,96-92-.

What are the key properties of 5,10,15,20-tetrakis[4-[[3,5-bis(prop-2-ynoxy)phenyl]methoxy]phenyl]-21,23-dihydroporphyrin?

5,10,15,20-tetrakis[4-[[3,5-bis(prop-2-ynoxy)phenyl]methoxy]phenyl]-21,23-dihydroporphyrin has a molecular weight of 1471.63 g/mol, XLogP of 17.74, 32 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5,10,15,20-tetrakis[4-[[3,5-bis(prop-2-ynoxy)phenyl]methoxy]phenyl]-21,23-dihydroporphyrin is sourced from PubChem (CID 132526208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).