1-(2,3,7,8,12,13,17,18-octaethyl-21,24-dihydroporphyrin-5-yl)prop-2-en-1-ol

C39H50N4O — CID 177482117

About 1-(2,3,7,8,12,13,17,18-octaethyl-21,24-dihydroporphyrin-5-yl)prop-2-en-1-ol

1-(2,3,7,8,12,13,17,18-octaethyl-21,24-dihydroporphyrin-5-yl)prop-2-en-1-ol (PubChem CID 177482117) has the molecular formula C39H50N4O and a molecular weight of 590.86 g/mol. Its IUPAC name is 1-(2,3,7,8,12,13,17,18-octaethyl-21,24-dihydroporphyrin-5-yl)prop-2-en-1-ol.

Molecular Properties

• Compound Name: 1-(2,3,7,8,12,13,17,18-octaethyl-21,24-dihydroporphyrin-5-yl)prop-2-en-1-ol
• PubChem CID: 177482117
• Molecular Formula: C39H50N4O
• Molecular Weight: 590.86 g/mol
• Exact Mass: 590.40
• IUPAC Name: 1-(2,3,7,8,12,13,17,18-octaethyl-21,24-dihydroporphyrin-5-yl)prop-2-en-1-ol
• SMILES: C=CC(O)c1c2nc(cc3nc(cc4[nH]c(cc5[nH]c1c(CC)c5CC)c(CC)c4CC)C(CC)=C3CC)C(CC)=C2CC
• InChI: InChI=1S/C39H50N4O/c1-10-22-24(12-3)32-20-34-26(14-5)28(16-7)38(42-34)37(36(44)18-9)39-29(17-8)27(15-6)35(43-39)21-33-25(13-4)23(11-2)31(41-33)19-30(22)40-32/h18-21,36,40,42,44H,9-17H2,1-8H3/b30-19-,31-19-,32-20-,33-21-,34-20-,35-21-,38-37-,39-37-
• InChIKey: GYNIUOXSIVQSIE-OFYUKQTLSA-N
• XLogP: 10.25
• TPSA: 77.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.86
LogP ≤ 5	10.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2,3,7,8,12,13,17,18-octaethyl-21,24-dihydroporphyrin-5-yl)prop-2-en-1-ol?

The IUPAC name of 1-(2,3,7,8,12,13,17,18-octaethyl-21,24-dihydroporphyrin-5-yl)prop-2-en-1-ol (CID 177482117) is 1-(2,3,7,8,12,13,17,18-octaethyl-21,24-dihydroporphyrin-5-yl)prop-2-en-1-ol.

What is the SMILES notation for 1-(2,3,7,8,12,13,17,18-octaethyl-21,24-dihydroporphyrin-5-yl)prop-2-en-1-ol?

The canonical SMILES for 1-(2,3,7,8,12,13,17,18-octaethyl-21,24-dihydroporphyrin-5-yl)prop-2-en-1-ol is C=CC(O)c1c2nc(cc3nc(cc4[nH]c(cc5[nH]c1c(CC)c5CC)c(CC)c4CC)C(CC)=C3CC)C(CC)=C2CC.

What is the InChIKey of 1-(2,3,7,8,12,13,17,18-octaethyl-21,24-dihydroporphyrin-5-yl)prop-2-en-1-ol?

The InChIKey is GYNIUOXSIVQSIE-OFYUKQTLSA-N. The full InChI is InChI=1S/C39H50N4O/c1-10-22-24(12-3)32-20-34-26(14-5)28(16-7)38(42-34)37(36(44)18-9)39-29(17-8)27(15-6)35(43-39)21-33-25(13-4)23(11-2)31(41-33)19-30(22)40-32/h18-21,36,40,42,44H,9-17H2,1-8H3/b30-19-,31-19-,32-20-,33-21-,34-20-,35-21-,38-37-,39-37-.

What are the key properties of 1-(2,3,7,8,12,13,17,18-octaethyl-21,24-dihydroporphyrin-5-yl)prop-2-en-1-ol?

1-(2,3,7,8,12,13,17,18-octaethyl-21,24-dihydroporphyrin-5-yl)prop-2-en-1-ol has a molecular weight of 590.86 g/mol, XLogP of 10.25, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,3,7,8,12,13,17,18-octaethyl-21,24-dihydroporphyrin-5-yl)prop-2-en-1-ol is sourced from PubChem (CID 177482117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).