[7-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]-5-oxoheptyl]-methylborinic acid

C43H53BN4O4 — CID 58288827

About [7-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]-5-oxoheptyl]-methylborinic acid

[7-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]-5-oxoheptyl]-methylborinic acid (PubChem CID 58288827) has the molecular formula C43H53BN4O4 and a molecular weight of 700.73 g/mol. Its IUPAC name is [7-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]-5-oxoheptyl]-methylborinic acid.

Molecular Properties

• Compound Name: [7-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]-5-oxoheptyl]-methylborinic acid
• PubChem CID: 58288827
• Molecular Formula: C43H53BN4O4
• Molecular Weight: 700.73 g/mol
• Exact Mass: 700.42
• IUPAC Name: [7-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]-5-oxoheptyl]-methylborinic acid
• SMILES: C=Cc1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)OC(C)(C)C)C(CCC(=O)CCCCB(C)O)=C4C)c(C)c3C=C
• InChI: InChI=1S/C43H53BN4O4/c1-11-30-25(3)34-21-35-27(5)32(17-16-29(49)15-13-14-20-44(10)51)40(47-35)24-41-33(18-19-42(50)52-43(7,8)9)28(6)37(48-41)23-39-31(12-2)26(4)36(46-39)22-38(30)45-34/h11-12,21-24,45-46,51H,1-2,13-20H2,3-10H3/b34-21-,35-21-,36-22-,37-23-,38-22-,39-23-,40-24-,41-24-
• InChIKey: LSEWKJLALVICAB-WWBAUIQFSA-N
• XLogP: 10.33
• TPSA: 120.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.73
LogP ≤ 5	10.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [7-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]-5-oxoheptyl]-methylborinic acid?

The IUPAC name of [7-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]-5-oxoheptyl]-methylborinic acid (CID 58288827) is [7-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]-5-oxoheptyl]-methylborinic acid.

What is the SMILES notation for [7-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]-5-oxoheptyl]-methylborinic acid?

The canonical SMILES for [7-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]-5-oxoheptyl]-methylborinic acid is C=Cc1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)OC(C)(C)C)C(CCC(=O)CCCCB(C)O)=C4C)c(C)c3C=C.

What is the InChIKey of [7-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]-5-oxoheptyl]-methylborinic acid?

The InChIKey is LSEWKJLALVICAB-WWBAUIQFSA-N. The full InChI is InChI=1S/C43H53BN4O4/c1-11-30-25(3)34-21-35-27(5)32(17-16-29(49)15-13-14-20-44(10)51)40(47-35)24-41-33(18-19-42(50)52-43(7,8)9)28(6)37(48-41)23-39-31(12-2)26(4)36(46-39)22-38(30)45-34/h11-12,21-24,45-46,51H,1-2,13-20H2,3-10H3/b34-21-,35-21-,36-22-,37-23-,38-22-,39-23-,40-24-,41-24-.

What are the key properties of [7-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]-5-oxoheptyl]-methylborinic acid?

[7-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]-5-oxoheptyl]-methylborinic acid has a molecular weight of 700.73 g/mol, XLogP of 10.33, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [7-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]-5-oxoheptyl]-methylborinic acid is sourced from PubChem (CID 58288827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).