5-[4-(2-pyridin-4-ylethynyl)phenyl]-10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin

C60H51N5 — CID 137254083

About 5-[4-(2-pyridin-4-ylethynyl)phenyl]-10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin

5-[4-(2-pyridin-4-ylethynyl)phenyl]-10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin (PubChem CID 137254083) has the molecular formula C60H51N5 and a molecular weight of 842.10 g/mol. Its IUPAC name is 5-[4-(2-pyridin-4-ylethynyl)phenyl]-10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin.

Molecular Properties

• Compound Name: 5-[4-(2-pyridin-4-ylethynyl)phenyl]-10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin
• PubChem CID: 137254083
• Molecular Formula: C60H51N5
• Molecular Weight: 842.10 g/mol
• Exact Mass: 841.41
• IUPAC Name: 5-[4-(2-pyridin-4-ylethynyl)phenyl]-10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin
• SMILES: Cc1cc(C)c(-c2c3nc(c(-c4c(C)cc(C)cc4C)c4ccc([nH]4)c(-c4c(C)cc(C)cc4C)c4nc(c(-c5ccc(C#Cc6ccncc6)cc5)c5ccc2[nH]5)C=C4)C=C3)c(C)c1
• InChI: InChI=1S/C60H51N5/c1-34-28-37(4)54(38(5)29-34)58-48-18-16-46(62-48)57(45-14-12-43(13-15-45)10-11-44-24-26-61-27-25-44)47-17-19-49(63-47)59(55-39(6)30-35(2)31-40(55)7)51-21-23-53(65-51)60(52-22-20-50(58)64-52)56-41(8)32-36(3)33-42(56)9/h12-33,62,65H,1-9H3/b57-46-,57-47-,58-48+,58-50+,59-49+,59-51+,60-52+,60-53+
• InChIKey: QYBQNZFIFRKPKI-PLRRWWODSA-N
• XLogP: 14.89
• TPSA: 70.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	842.10
LogP ≤ 5	14.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-pyridin-4-ylethynyl)phenyl]-10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin?

The IUPAC name of 5-[4-(2-pyridin-4-ylethynyl)phenyl]-10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin (CID 137254083) is 5-[4-(2-pyridin-4-ylethynyl)phenyl]-10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin.

What is the SMILES notation for 5-[4-(2-pyridin-4-ylethynyl)phenyl]-10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin?

The canonical SMILES for 5-[4-(2-pyridin-4-ylethynyl)phenyl]-10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin is Cc1cc(C)c(-c2c3nc(c(-c4c(C)cc(C)cc4C)c4ccc([nH]4)c(-c4c(C)cc(C)cc4C)c4nc(c(-c5ccc(C#Cc6ccncc6)cc5)c5ccc2[nH]5)C=C4)C=C3)c(C)c1.

What is the InChIKey of 5-[4-(2-pyridin-4-ylethynyl)phenyl]-10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin?

The InChIKey is QYBQNZFIFRKPKI-PLRRWWODSA-N. The full InChI is InChI=1S/C60H51N5/c1-34-28-37(4)54(38(5)29-34)58-48-18-16-46(62-48)57(45-14-12-43(13-15-45)10-11-44-24-26-61-27-25-44)47-17-19-49(63-47)59(55-39(6)30-35(2)31-40(55)7)51-21-23-53(65-51)60(52-22-20-50(58)64-52)56-41(8)32-36(3)33-42(56)9/h12-33,62,65H,1-9H3/b57-46-,57-47-,58-48+,58-50+,59-49+,59-51+,60-52+,60-53+.

What are the key properties of 5-[4-(2-pyridin-4-ylethynyl)phenyl]-10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin?

5-[4-(2-pyridin-4-ylethynyl)phenyl]-10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin has a molecular weight of 842.10 g/mol, XLogP of 14.89, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(2-pyridin-4-ylethynyl)phenyl]-10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin is sourced from PubChem (CID 137254083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).