5-[4-[15-[4-(5-hydroxypentoxy)phenyl]-10,20-diphenyl-21,23-dihydroporphyrin-5-yl]phenoxy]pentan-1-ol

C54H50N4O4 — CID 136753079

About 5-[4-[15-[4-(5-hydroxypentoxy)phenyl]-10,20-diphenyl-21,23-dihydroporphyrin-5-yl]phenoxy]pentan-1-ol

5-[4-[15-[4-(5-hydroxypentoxy)phenyl]-10,20-diphenyl-21,23-dihydroporphyrin-5-yl]phenoxy]pentan-1-ol (PubChem CID 136753079) has the molecular formula C54H50N4O4 and a molecular weight of 819.02 g/mol. Its IUPAC name is 5-[4-[15-[4-(5-hydroxypentoxy)phenyl]-10,20-diphenyl-21,23-dihydroporphyrin-5-yl]phenoxy]pentan-1-ol.

Molecular Properties

• Compound Name: 5-[4-[15-[4-(5-hydroxypentoxy)phenyl]-10,20-diphenyl-21,23-dihydroporphyrin-5-yl]phenoxy]pentan-1-ol
• PubChem CID: 136753079
• Molecular Formula: C54H50N4O4
• Molecular Weight: 819.02 g/mol
• Exact Mass: 818.38
• IUPAC Name: 5-[4-[15-[4-(5-hydroxypentoxy)phenyl]-10,20-diphenyl-21,23-dihydroporphyrin-5-yl]phenoxy]pentan-1-ol
• SMILES: OCCCCCOc1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccc(OCCCCCO)cc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1
• InChI: InChI=1S/C54H50N4O4/c59-33-9-3-11-35-61-41-21-17-39(18-22-41)53-47-29-25-43(55-47)51(37-13-5-1-6-14-37)44-26-30-48(56-44)54(40-19-23-42(24-20-40)62-36-12-4-10-34-60)50-32-28-46(58-50)52(38-15-7-2-8-16-38)45-27-31-49(53)57-45/h1-2,5-8,13-32,55,58-60H,3-4,9-12,33-36H2/b51-43-,51-44-,52-45-,52-46-,53-47-,53-49-,54-48-,54-50-
• InChIKey: HATNVFVAIIRVKF-QRBRRFLASA-N
• XLogP: 12.41
• TPSA: 116.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.02
LogP ≤ 5	12.41
H-Bond Donors ≤ 5	4
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-[4-[15-[4-(5-hydroxypentoxy)phenyl]-10,20-diphenyl-21,23-dihydroporphyrin-5-yl]phenoxy]pentan-1-ol?

The IUPAC name of 5-[4-[15-[4-(5-hydroxypentoxy)phenyl]-10,20-diphenyl-21,23-dihydroporphyrin-5-yl]phenoxy]pentan-1-ol (CID 136753079) is 5-[4-[15-[4-(5-hydroxypentoxy)phenyl]-10,20-diphenyl-21,23-dihydroporphyrin-5-yl]phenoxy]pentan-1-ol.

What is the SMILES notation for 5-[4-[15-[4-(5-hydroxypentoxy)phenyl]-10,20-diphenyl-21,23-dihydroporphyrin-5-yl]phenoxy]pentan-1-ol?

The canonical SMILES for 5-[4-[15-[4-(5-hydroxypentoxy)phenyl]-10,20-diphenyl-21,23-dihydroporphyrin-5-yl]phenoxy]pentan-1-ol is OCCCCCOc1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccc(OCCCCCO)cc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1.

What is the InChIKey of 5-[4-[15-[4-(5-hydroxypentoxy)phenyl]-10,20-diphenyl-21,23-dihydroporphyrin-5-yl]phenoxy]pentan-1-ol?

The InChIKey is HATNVFVAIIRVKF-QRBRRFLASA-N. The full InChI is InChI=1S/C54H50N4O4/c59-33-9-3-11-35-61-41-21-17-39(18-22-41)53-47-29-25-43(55-47)51(37-13-5-1-6-14-37)44-26-30-48(56-44)54(40-19-23-42(24-20-40)62-36-12-4-10-34-60)50-32-28-46(58-50)52(38-15-7-2-8-16-38)45-27-31-49(53)57-45/h1-2,5-8,13-32,55,58-60H,3-4,9-12,33-36H2/b51-43-,51-44-,52-45-,52-46-,53-47-,53-49-,54-48-,54-50-.

What are the key properties of 5-[4-[15-[4-(5-hydroxypentoxy)phenyl]-10,20-diphenyl-21,23-dihydroporphyrin-5-yl]phenoxy]pentan-1-ol?

5-[4-[15-[4-(5-hydroxypentoxy)phenyl]-10,20-diphenyl-21,23-dihydroporphyrin-5-yl]phenoxy]pentan-1-ol has a molecular weight of 819.02 g/mol, XLogP of 12.41, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[15-[4-(5-hydroxypentoxy)phenyl]-10,20-diphenyl-21,23-dihydroporphyrin-5-yl]phenoxy]pentan-1-ol is sourced from PubChem (CID 136753079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).