5,15-bis(3,5-ditert-butylphenyl)-10-phenyl-20-[2-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)ethynyl]-21,23-dihydroporphyrin

C94H82N8 — CID 56652465

About 5,15-bis(3,5-ditert-butylphenyl)-10-phenyl-20-[2-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)ethynyl]-21,23-dihydroporphyrin

5,15-bis(3,5-ditert-butylphenyl)-10-phenyl-20-[2-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)ethynyl]-21,23-dihydroporphyrin (PubChem CID 56652465) has the molecular formula C94H82N8 and a molecular weight of 1323.75 g/mol. Its IUPAC name is 5,15-bis(3,5-ditert-butylphenyl)-10-phenyl-20-[2-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)ethynyl]-21,23-dihydroporphyrin.

Molecular Properties

• Compound Name: 5,15-bis(3,5-ditert-butylphenyl)-10-phenyl-20-[2-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)ethynyl]-21,23-dihydroporphyrin
• PubChem CID: 56652465
• Molecular Formula: C94H82N8
• Molecular Weight: 1323.75 g/mol
• Exact Mass: 1322.67
• IUPAC Name: 5,15-bis(3,5-ditert-butylphenyl)-10-phenyl-20-[2-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)ethynyl]-21,23-dihydroporphyrin
• SMILES: CC(C)(C)c1cc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4nc(c(C#Cc5c6nc(c(-c7ccccc7)c7ccc([nH]7)c(-c7ccccc7)c7nc(c(-c8ccccc8)c8ccc5[nH]8)C=C7)C=C6)c5ccc2[nH]5)C=C4)C=C3)cc(C(C)(C)C)c1
• InChI: InChI=1S/C94H82N8/c1-91(2,3)63-51-61(52-64(55-63)92(4,5)6)89-81-41-37-71(97-81)68(72-38-42-82(98-72)90(62-53-65(93(7,8)9)56-66(54-62)94(10,11)12)84-50-48-80(102-84)88(60-31-23-16-24-32-60)79-47-49-83(89)101-79)34-33-67-69-35-39-73(95-69)85(57-25-17-13-18-26-57)75-43-45-77(99-75)87(59-29-21-15-22-30-59)78-46-44-76(100-78)86(58-27-19-14-20-28-58)74-40-36-70(67)96-74/h13-32,35-56,95,97,100,102H,1-12H3/b69-67-,70-67-,71-68-,72-68-,85-73-,85-75-,86-74-,86-76-,87-77-,87-78-,88-79-,88-80-,89-81-,89-83-,90-82-,90-84-
• InChIKey: WUEAIXXZEZRQPO-LNVBQWBMSA-N
• XLogP: 24.22
• TPSA: 114.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1323.75
LogP ≤ 5	24.22
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 5,15-bis(3,5-ditert-butylphenyl)-10-phenyl-20-[2-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)ethynyl]-21,23-dihydroporphyrin?

The IUPAC name of 5,15-bis(3,5-ditert-butylphenyl)-10-phenyl-20-[2-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)ethynyl]-21,23-dihydroporphyrin (CID 56652465) is 5,15-bis(3,5-ditert-butylphenyl)-10-phenyl-20-[2-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)ethynyl]-21,23-dihydroporphyrin.

What is the SMILES notation for 5,15-bis(3,5-ditert-butylphenyl)-10-phenyl-20-[2-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)ethynyl]-21,23-dihydroporphyrin?

The canonical SMILES for 5,15-bis(3,5-ditert-butylphenyl)-10-phenyl-20-[2-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)ethynyl]-21,23-dihydroporphyrin is CC(C)(C)c1cc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4nc(c(C#Cc5c6nc(c(-c7ccccc7)c7ccc([nH]7)c(-c7ccccc7)c7nc(c(-c8ccccc8)c8ccc5[nH]8)C=C7)C=C6)c5ccc2[nH]5)C=C4)C=C3)cc(C(C)(C)C)c1.

What is the InChIKey of 5,15-bis(3,5-ditert-butylphenyl)-10-phenyl-20-[2-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)ethynyl]-21,23-dihydroporphyrin?

The InChIKey is WUEAIXXZEZRQPO-LNVBQWBMSA-N. The full InChI is InChI=1S/C94H82N8/c1-91(2,3)63-51-61(52-64(55-63)92(4,5)6)89-81-41-37-71(97-81)68(72-38-42-82(98-72)90(62-53-65(93(7,8)9)56-66(54-62)94(10,11)12)84-50-48-80(102-84)88(60-31-23-16-24-32-60)79-47-49-83(89)101-79)34-33-67-69-35-39-73(95-69)85(57-25-17-13-18-26-57)75-43-45-77(99-75)87(59-29-21-15-22-30-59)78-46-44-76(100-78)86(58-27-19-14-20-28-58)74-40-36-70(67)96-74/h13-32,35-56,95,97,100,102H,1-12H3/b69-67-,70-67-,71-68-,72-68-,85-73-,85-75-,86-74-,86-76-,87-77-,87-78-,88-79-,88-80-,89-81-,89-83-,90-82-,90-84-.

What are the key properties of 5,15-bis(3,5-ditert-butylphenyl)-10-phenyl-20-[2-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)ethynyl]-21,23-dihydroporphyrin?

5,15-bis(3,5-ditert-butylphenyl)-10-phenyl-20-[2-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)ethynyl]-21,23-dihydroporphyrin has a molecular weight of 1323.75 g/mol, XLogP of 24.22, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5,15-bis(3,5-ditert-butylphenyl)-10-phenyl-20-[2-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)ethynyl]-21,23-dihydroporphyrin is sourced from PubChem (CID 56652465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).