5-[4-[2-(1,10-phenanthrolin-5-yl)ethynyl]phenyl]-10,15,20-tris(3,4,5-trimethoxyphenyl)-21,23-dihydroporphyrin

C67H54N6O9 — CID 132513773

About 5-[4-[2-(1,10-phenanthrolin-5-yl)ethynyl]phenyl]-10,15,20-tris(3,4,5-trimethoxyphenyl)-21,23-dihydroporphyrin

5-[4-[2-(1,10-phenanthrolin-5-yl)ethynyl]phenyl]-10,15,20-tris(3,4,5-trimethoxyphenyl)-21,23-dihydroporphyrin (PubChem CID 132513773) has the molecular formula C67H54N6O9 and a molecular weight of 1087.20 g/mol. Its IUPAC name is 5-[4-[2-(1,10-phenanthrolin-5-yl)ethynyl]phenyl]-10,15,20-tris(3,4,5-trimethoxyphenyl)-21,23-dihydroporphyrin.

Molecular Properties

• Compound Name: 5-[4-[2-(1,10-phenanthrolin-5-yl)ethynyl]phenyl]-10,15,20-tris(3,4,5-trimethoxyphenyl)-21,23-dihydroporphyrin
• PubChem CID: 132513773
• Molecular Formula: C67H54N6O9
• Molecular Weight: 1087.20 g/mol
• Exact Mass: 1086.40
• IUPAC Name: 5-[4-[2-(1,10-phenanthrolin-5-yl)ethynyl]phenyl]-10,15,20-tris(3,4,5-trimethoxyphenyl)-21,23-dihydroporphyrin
• SMILES: COc1cc(-c2c3nc(c(-c4cc(OC)c(OC)c(OC)c4)c4ccc([nH]4)c(-c4cc(OC)c(OC)c(OC)c4)c4nc(c(-c5ccc(C#Cc6cc7cccnc7c7ncccc67)cc5)c5ccc2[nH]5)C=C4)C=C3)cc(OC)c1OC
• InChI: InChI=1S/C67H54N6O9/c1-74-53-31-41(32-54(75-2)65(53)80-7)60-47-22-20-45(70-47)59(38-17-14-37(15-18-38)16-19-39-30-40-12-10-28-68-63(40)64-44(39)13-11-29-69-64)46-21-23-48(71-46)61(42-33-55(76-3)66(81-8)56(34-42)77-4)50-25-27-52(73-50)62(51-26-24-49(60)72-51)43-35-57(78-5)67(82-9)58(36-43)79-6/h10-15,17-18,20-36,70,73H,1-9H3/b59-45-,59-46-,60-47-,60-49-,61-48-,61-50-,62-51-,62-52-
• InChIKey: QHXUAKXTBDIQHK-WBXAWAKJSA-N
• XLogP: 13.90
• TPSA: 166.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1087.20
LogP ≤ 5	13.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-(1,10-phenanthrolin-5-yl)ethynyl]phenyl]-10,15,20-tris(3,4,5-trimethoxyphenyl)-21,23-dihydroporphyrin?

The IUPAC name of 5-[4-[2-(1,10-phenanthrolin-5-yl)ethynyl]phenyl]-10,15,20-tris(3,4,5-trimethoxyphenyl)-21,23-dihydroporphyrin (CID 132513773) is 5-[4-[2-(1,10-phenanthrolin-5-yl)ethynyl]phenyl]-10,15,20-tris(3,4,5-trimethoxyphenyl)-21,23-dihydroporphyrin.

What is the SMILES notation for 5-[4-[2-(1,10-phenanthrolin-5-yl)ethynyl]phenyl]-10,15,20-tris(3,4,5-trimethoxyphenyl)-21,23-dihydroporphyrin?

The canonical SMILES for 5-[4-[2-(1,10-phenanthrolin-5-yl)ethynyl]phenyl]-10,15,20-tris(3,4,5-trimethoxyphenyl)-21,23-dihydroporphyrin is COc1cc(-c2c3nc(c(-c4cc(OC)c(OC)c(OC)c4)c4ccc([nH]4)c(-c4cc(OC)c(OC)c(OC)c4)c4nc(c(-c5ccc(C#Cc6cc7cccnc7c7ncccc67)cc5)c5ccc2[nH]5)C=C4)C=C3)cc(OC)c1OC.

What is the InChIKey of 5-[4-[2-(1,10-phenanthrolin-5-yl)ethynyl]phenyl]-10,15,20-tris(3,4,5-trimethoxyphenyl)-21,23-dihydroporphyrin?

The InChIKey is QHXUAKXTBDIQHK-WBXAWAKJSA-N. The full InChI is InChI=1S/C67H54N6O9/c1-74-53-31-41(32-54(75-2)65(53)80-7)60-47-22-20-45(70-47)59(38-17-14-37(15-18-38)16-19-39-30-40-12-10-28-68-63(40)64-44(39)13-11-29-69-64)46-21-23-48(71-46)61(42-33-55(76-3)66(81-8)56(34-42)77-4)50-25-27-52(73-50)62(51-26-24-49(60)72-51)43-35-57(78-5)67(82-9)58(36-43)79-6/h10-15,17-18,20-36,70,73H,1-9H3/b59-45-,59-46-,60-47-,60-49-,61-48-,61-50-,62-51-,62-52-.

What are the key properties of 5-[4-[2-(1,10-phenanthrolin-5-yl)ethynyl]phenyl]-10,15,20-tris(3,4,5-trimethoxyphenyl)-21,23-dihydroporphyrin?

5-[4-[2-(1,10-phenanthrolin-5-yl)ethynyl]phenyl]-10,15,20-tris(3,4,5-trimethoxyphenyl)-21,23-dihydroporphyrin has a molecular weight of 1087.20 g/mol, XLogP of 13.90, 13 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[2-(1,10-phenanthrolin-5-yl)ethynyl]phenyl]-10,15,20-tris(3,4,5-trimethoxyphenyl)-21,23-dihydroporphyrin is sourced from PubChem (CID 132513773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).