3-[18-(3,3-dihydroxypropyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propane-1,1-diol

C34H38N4O4 — CID 18721314

About 3-[18-(3,3-dihydroxypropyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propane-1,1-diol

3-[18-(3,3-dihydroxypropyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propane-1,1-diol (PubChem CID 18721314) has the molecular formula C34H38N4O4 and a molecular weight of 566.70 g/mol. Its IUPAC name is 3-[18-(3,3-dihydroxypropyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propane-1,1-diol.

Molecular Properties

• Compound Name: 3-[18-(3,3-dihydroxypropyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propane-1,1-diol
• PubChem CID: 18721314
• Molecular Formula: C34H38N4O4
• Molecular Weight: 566.70 g/mol
• Exact Mass: 566.29
• IUPAC Name: 3-[18-(3,3-dihydroxypropyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propane-1,1-diol
• SMILES: C=Cc1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)C(C)=C5CCC(O)O)C(CCC(O)O)=C4C)c(C)c3C=C
• InChI: InChI=1S/C34H38N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,33-36,39-42H,1-2,9-12H2,3-6H3/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-
• InChIKey: WPOYPMNYHVQKOC-UJJXFSCMSA-N
• XLogP: 6.26
• TPSA: 138.28 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	566.70
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[18-(3,3-dihydroxypropyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propane-1,1-diol?

The IUPAC name of 3-[18-(3,3-dihydroxypropyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propane-1,1-diol (CID 18721314) is 3-[18-(3,3-dihydroxypropyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propane-1,1-diol.

What is the SMILES notation for 3-[18-(3,3-dihydroxypropyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propane-1,1-diol?

The canonical SMILES for 3-[18-(3,3-dihydroxypropyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propane-1,1-diol is C=Cc1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)C(C)=C5CCC(O)O)C(CCC(O)O)=C4C)c(C)c3C=C.

What is the InChIKey of 3-[18-(3,3-dihydroxypropyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propane-1,1-diol?

The InChIKey is WPOYPMNYHVQKOC-UJJXFSCMSA-N. The full InChI is InChI=1S/C34H38N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,33-36,39-42H,1-2,9-12H2,3-6H3/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-.

What are the key properties of 3-[18-(3,3-dihydroxypropyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propane-1,1-diol?

3-[18-(3,3-dihydroxypropyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propane-1,1-diol has a molecular weight of 566.70 g/mol, XLogP of 6.26, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[18-(3,3-dihydroxypropyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propane-1,1-diol is sourced from PubChem (CID 18721314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).