5,10,15-triheptyl-20-[3-[6-(6-pyridin-2-yl-2-pyridinyl)-3-pyridinyl]phenyl]-21,23-dihydroporphyrin

C62H69N7 — CID 177397353

About 5,10,15-triheptyl-20-[3-[6-(6-pyridin-2-yl-2-pyridinyl)-3-pyridinyl]phenyl]-21,23-dihydroporphyrin

5,10,15-triheptyl-20-[3-[6-(6-pyridin-2-yl-2-pyridinyl)-3-pyridinyl]phenyl]-21,23-dihydroporphyrin (PubChem CID 177397353) has the molecular formula C62H69N7 and a molecular weight of 912.28 g/mol. Its IUPAC name is 5,10,15-triheptyl-20-[3-[6-(6-pyridin-2-yl-2-pyridinyl)-3-pyridinyl]phenyl]-21,23-dihydroporphyrin.

Molecular Properties

• Compound Name: 5,10,15-triheptyl-20-[3-[6-(6-pyridin-2-yl-2-pyridinyl)-3-pyridinyl]phenyl]-21,23-dihydroporphyrin
• PubChem CID: 177397353
• Molecular Formula: C62H69N7
• Molecular Weight: 912.28 g/mol
• Exact Mass: 911.56
• IUPAC Name: 5,10,15-triheptyl-20-[3-[6-(6-pyridin-2-yl-2-pyridinyl)-3-pyridinyl]phenyl]-21,23-dihydroporphyrin
• SMILES: CCCCCCCc1c2nc(c(CCCCCCC)c3ccc([nH]3)c(-c3cccc(-c4ccc(-c5cccc(-c6ccccn6)n5)nc4)c3)c3nc(c(CCCCCCC)c4ccc1[nH]4)C=C3)C=C2
• InChI: InChI=1S/C62H69N7/c1-4-7-10-13-16-25-47-50-33-35-52(65-50)48(26-17-14-11-8-5-2)54-37-39-60(67-54)62(61-40-38-55(68-61)49(27-18-15-12-9-6-3)53-36-34-51(47)66-53)45-24-21-23-44(42-45)46-31-32-57(64-43-46)59-30-22-29-58(69-59)56-28-19-20-41-63-56/h19-24,28-43,65,68H,4-18,25-27H2,1-3H3/b50-47-,51-47-,52-48-,53-49-,54-48-,55-49-,62-60-,62-61-
• InChIKey: CQDUXIDSFINGJL-JMDRCRNOSA-N
• XLogP: 17.05
• TPSA: 96.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 22
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	912.28
LogP ≤ 5	17.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,10,15-triheptyl-20-[3-[6-(6-pyridin-2-yl-2-pyridinyl)-3-pyridinyl]phenyl]-21,23-dihydroporphyrin?

The IUPAC name of 5,10,15-triheptyl-20-[3-[6-(6-pyridin-2-yl-2-pyridinyl)-3-pyridinyl]phenyl]-21,23-dihydroporphyrin (CID 177397353) is 5,10,15-triheptyl-20-[3-[6-(6-pyridin-2-yl-2-pyridinyl)-3-pyridinyl]phenyl]-21,23-dihydroporphyrin.

What is the SMILES notation for 5,10,15-triheptyl-20-[3-[6-(6-pyridin-2-yl-2-pyridinyl)-3-pyridinyl]phenyl]-21,23-dihydroporphyrin?

The canonical SMILES for 5,10,15-triheptyl-20-[3-[6-(6-pyridin-2-yl-2-pyridinyl)-3-pyridinyl]phenyl]-21,23-dihydroporphyrin is CCCCCCCc1c2nc(c(CCCCCCC)c3ccc([nH]3)c(-c3cccc(-c4ccc(-c5cccc(-c6ccccn6)n5)nc4)c3)c3nc(c(CCCCCCC)c4ccc1[nH]4)C=C3)C=C2.

What is the InChIKey of 5,10,15-triheptyl-20-[3-[6-(6-pyridin-2-yl-2-pyridinyl)-3-pyridinyl]phenyl]-21,23-dihydroporphyrin?

The InChIKey is CQDUXIDSFINGJL-JMDRCRNOSA-N. The full InChI is InChI=1S/C62H69N7/c1-4-7-10-13-16-25-47-50-33-35-52(65-50)48(26-17-14-11-8-5-2)54-37-39-60(67-54)62(61-40-38-55(68-61)49(27-18-15-12-9-6-3)53-36-34-51(47)66-53)45-24-21-23-44(42-45)46-31-32-57(64-43-46)59-30-22-29-58(69-59)56-28-19-20-41-63-56/h19-24,28-43,65,68H,4-18,25-27H2,1-3H3/b50-47-,51-47-,52-48-,53-49-,54-48-,55-49-,62-60-,62-61-.

What are the key properties of 5,10,15-triheptyl-20-[3-[6-(6-pyridin-2-yl-2-pyridinyl)-3-pyridinyl]phenyl]-21,23-dihydroporphyrin?

5,10,15-triheptyl-20-[3-[6-(6-pyridin-2-yl-2-pyridinyl)-3-pyridinyl]phenyl]-21,23-dihydroporphyrin has a molecular weight of 912.28 g/mol, XLogP of 17.05, 22 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5,10,15-triheptyl-20-[3-[6-(6-pyridin-2-yl-2-pyridinyl)-3-pyridinyl]phenyl]-21,23-dihydroporphyrin is sourced from PubChem (CID 177397353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).