5,10,15,20-tetrakis(1-octadecyl-2H-pyridin-4-yl)-21,23-dihydroporphyrin

C112H178N8 — CID 136593498

About 5,10,15,20-tetrakis(1-octadecyl-2H-pyridin-4-yl)-21,23-dihydroporphyrin

5,10,15,20-tetrakis(1-octadecyl-2H-pyridin-4-yl)-21,23-dihydroporphyrin (PubChem CID 136593498) has the molecular formula C112H178N8 and a molecular weight of 1636.71 g/mol. Its IUPAC name is 5,10,15,20-tetrakis(1-octadecyl-2H-pyridin-4-yl)-21,23-dihydroporphyrin.

Molecular Properties

• Compound Name: 5,10,15,20-tetrakis(1-octadecyl-2H-pyridin-4-yl)-21,23-dihydroporphyrin
• PubChem CID: 136593498
• Molecular Formula: C112H178N8
• Molecular Weight: 1636.71 g/mol
• Exact Mass: 1635.42
• IUPAC Name: 5,10,15,20-tetrakis(1-octadecyl-2H-pyridin-4-yl)-21,23-dihydroporphyrin
• SMILES: CCCCCCCCCCCCCCCCCCN1C=CC(c2c3nc(c(C4=CCN(CCCCCCCCCCCCCCCCCC)C=C4)c4ccc([nH]4)c(C4=CCN(CCCCCCCCCCCCCCCCCC)C=C4)c4nc(c(C5=CCN(CCCCCCCCCCCCCCCCCC)C=C5)c5ccc2[nH]5)C=C4)C=C3)=CC1
• InChI: InChI=1S/C112H178N8/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-85-117-89-77-97(78-90-117)109-101-69-71-103(113-101)110(98-79-91-118(92-80-98)86-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)105-73-75-107(115-105)112(100-83-95-120(96-84-100)88-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)108-76-74-106(116-108)111(104-72-70-102(109)114-104)99-81-93-119(94-82-99)87-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3/h69-84,89,91,93,95,113,116H,5-68,85-88,90,92,94,96H2,1-4H3/b109-101-,109-102-,110-103-,110-105-,111-104-,111-106-,112-107-,112-108-
• InChIKey: OAQPIUPJKHSGJA-GMRGAAIYSA-N
• XLogP: 34.55
• TPSA: 70.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 72
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1636.71
LogP ≤ 5	34.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,10,15,20-tetrakis(1-octadecyl-2H-pyridin-4-yl)-21,23-dihydroporphyrin?

The IUPAC name of 5,10,15,20-tetrakis(1-octadecyl-2H-pyridin-4-yl)-21,23-dihydroporphyrin (CID 136593498) is 5,10,15,20-tetrakis(1-octadecyl-2H-pyridin-4-yl)-21,23-dihydroporphyrin.

What is the SMILES notation for 5,10,15,20-tetrakis(1-octadecyl-2H-pyridin-4-yl)-21,23-dihydroporphyrin?

The canonical SMILES for 5,10,15,20-tetrakis(1-octadecyl-2H-pyridin-4-yl)-21,23-dihydroporphyrin is CCCCCCCCCCCCCCCCCCN1C=CC(c2c3nc(c(C4=CCN(CCCCCCCCCCCCCCCCCC)C=C4)c4ccc([nH]4)c(C4=CCN(CCCCCCCCCCCCCCCCCC)C=C4)c4nc(c(C5=CCN(CCCCCCCCCCCCCCCCCC)C=C5)c5ccc2[nH]5)C=C4)C=C3)=CC1.

What is the InChIKey of 5,10,15,20-tetrakis(1-octadecyl-2H-pyridin-4-yl)-21,23-dihydroporphyrin?

The InChIKey is OAQPIUPJKHSGJA-GMRGAAIYSA-N. The full InChI is InChI=1S/C112H178N8/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-85-117-89-77-97(78-90-117)109-101-69-71-103(113-101)110(98-79-91-118(92-80-98)86-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)105-73-75-107(115-105)112(100-83-95-120(96-84-100)88-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)108-76-74-106(116-108)111(104-72-70-102(109)114-104)99-81-93-119(94-82-99)87-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3/h69-84,89,91,93,95,113,116H,5-68,85-88,90,92,94,96H2,1-4H3/b109-101-,109-102-,110-103-,110-105-,111-104-,111-106-,112-107-,112-108-.

What are the key properties of 5,10,15,20-tetrakis(1-octadecyl-2H-pyridin-4-yl)-21,23-dihydroporphyrin?

5,10,15,20-tetrakis(1-octadecyl-2H-pyridin-4-yl)-21,23-dihydroporphyrin has a molecular weight of 1636.71 g/mol, XLogP of 34.55, 72 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5,10,15,20-tetrakis(1-octadecyl-2H-pyridin-4-yl)-21,23-dihydroporphyrin is sourced from PubChem (CID 136593498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).