5,15-bis(4-octadecoxyphenyl)-10,20-dipyridin-4-yl-21,23-dihydroporphyrin

C78H100N6O2 — CID 136754426

About 5,15-bis(4-octadecoxyphenyl)-10,20-dipyridin-4-yl-21,23-dihydroporphyrin

5,15-bis(4-octadecoxyphenyl)-10,20-dipyridin-4-yl-21,23-dihydroporphyrin (PubChem CID 136754426) has the molecular formula C78H100N6O2 and a molecular weight of 1153.70 g/mol. Its IUPAC name is 5,15-bis(4-octadecoxyphenyl)-10,20-dipyridin-4-yl-21,23-dihydroporphyrin.

Molecular Properties

• Compound Name: 5,15-bis(4-octadecoxyphenyl)-10,20-dipyridin-4-yl-21,23-dihydroporphyrin
• PubChem CID: 136754426
• Molecular Formula: C78H100N6O2
• Molecular Weight: 1153.70 g/mol
• Exact Mass: 1152.79
• IUPAC Name: 5,15-bis(4-octadecoxyphenyl)-10,20-dipyridin-4-yl-21,23-dihydroporphyrin
• SMILES: CCCCCCCCCCCCCCCCCCOc1ccc(-c2c3nc(c(-c4ccncc4)c4ccc([nH]4)c(-c4ccc(OCCCCCCCCCCCCCCCCCC)cc4)c4nc(c(-c5ccncc5)c5ccc2[nH]5)C=C4)C=C3)cc1
• InChI: InChI=1S/C78H100N6O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-59-85-65-39-35-61(36-40-65)75-67-43-47-71(81-67)77(63-51-55-79-56-52-63)73-49-45-69(83-73)76(70-46-50-74(84-70)78(64-53-57-80-58-54-64)72-48-44-68(75)82-72)62-37-41-66(42-38-62)86-60-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-58,81,84H,3-34,59-60H2,1-2H3/b75-67-,75-68-,76-69-,76-70-,77-71-,77-73-,78-72-,78-74-
• InChIKey: VZTZIXGDNRXPHH-YRKOLFHISA-N
• XLogP: 23.39
• TPSA: 101.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 40
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1153.70
LogP ≤ 5	23.39
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 5,15-bis(4-octadecoxyphenyl)-10,20-dipyridin-4-yl-21,23-dihydroporphyrin?

The IUPAC name of 5,15-bis(4-octadecoxyphenyl)-10,20-dipyridin-4-yl-21,23-dihydroporphyrin (CID 136754426) is 5,15-bis(4-octadecoxyphenyl)-10,20-dipyridin-4-yl-21,23-dihydroporphyrin.

What is the SMILES notation for 5,15-bis(4-octadecoxyphenyl)-10,20-dipyridin-4-yl-21,23-dihydroporphyrin?

The canonical SMILES for 5,15-bis(4-octadecoxyphenyl)-10,20-dipyridin-4-yl-21,23-dihydroporphyrin is CCCCCCCCCCCCCCCCCCOc1ccc(-c2c3nc(c(-c4ccncc4)c4ccc([nH]4)c(-c4ccc(OCCCCCCCCCCCCCCCCCC)cc4)c4nc(c(-c5ccncc5)c5ccc2[nH]5)C=C4)C=C3)cc1.

What is the InChIKey of 5,15-bis(4-octadecoxyphenyl)-10,20-dipyridin-4-yl-21,23-dihydroporphyrin?

The InChIKey is VZTZIXGDNRXPHH-YRKOLFHISA-N. The full InChI is InChI=1S/C78H100N6O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-59-85-65-39-35-61(36-40-65)75-67-43-47-71(81-67)77(63-51-55-79-56-52-63)73-49-45-69(83-73)76(70-46-50-74(84-70)78(64-53-57-80-58-54-64)72-48-44-68(75)82-72)62-37-41-66(42-38-62)86-60-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-58,81,84H,3-34,59-60H2,1-2H3/b75-67-,75-68-,76-69-,76-70-,77-71-,77-73-,78-72-,78-74-.

What are the key properties of 5,15-bis(4-octadecoxyphenyl)-10,20-dipyridin-4-yl-21,23-dihydroporphyrin?

5,15-bis(4-octadecoxyphenyl)-10,20-dipyridin-4-yl-21,23-dihydroporphyrin has a molecular weight of 1153.70 g/mol, XLogP of 23.39, 40 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5,15-bis(4-octadecoxyphenyl)-10,20-dipyridin-4-yl-21,23-dihydroporphyrin is sourced from PubChem (CID 136754426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).