4-[2-[2-[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-oxoheptoxy]ethoxy]ethoxy]butyl-methylborinic acid

C51H69BN4O7 — CID 58288829

About 4-[2-[2-[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-oxoheptoxy]ethoxy]ethoxy]butyl-methylborinic acid

4-[2-[2-[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-oxoheptoxy]ethoxy]ethoxy]butyl-methylborinic acid (PubChem CID 58288829) has the molecular formula C51H69BN4O7 and a molecular weight of 860.95 g/mol. Its IUPAC name is 4-[2-[2-[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-oxoheptoxy]ethoxy]ethoxy]butyl-methylborinic acid.

Molecular Properties

• Compound Name: 4-[2-[2-[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-oxoheptoxy]ethoxy]ethoxy]butyl-methylborinic acid
• PubChem CID: 58288829
• Molecular Formula: C51H69BN4O7
• Molecular Weight: 860.95 g/mol
• Exact Mass: 860.53
• IUPAC Name: 4-[2-[2-[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-oxoheptoxy]ethoxy]ethoxy]butyl-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)CCCCOCCOCCOCCCCB(C)O)=C4C)c(C)c3C=C
• InChI: InChI=1S/C51H69BN4O7/c1-11-38-33(3)42-29-43-35(5)40(19-18-37(57)17-13-15-23-60-25-27-62-28-26-61-24-16-14-22-52(10)59)48(55-43)32-49-41(20-21-50(58)63-51(7,8)9)36(6)45(56-49)31-47-39(12-2)34(4)44(54-47)30-46(38)53-42/h11-12,29-32,53-54,59H,1-2,13-28H2,3-10H3/b42-29-,43-29-,44-30-,45-31-,46-30-,47-31-,48-32-,49-32-
• InChIKey: XUBVGBBVXCDFMX-WUZHYIDISA-N
• XLogP: 11.16
• TPSA: 148.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 24
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	860.95
LogP ≤ 5	11.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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 4-[2-[2-[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-oxoheptoxy]ethoxy]ethoxy]butyl-methylborinic acid?

The IUPAC name of 4-[2-[2-[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-oxoheptoxy]ethoxy]ethoxy]butyl-methylborinic acid (CID 58288829) is 4-[2-[2-[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-oxoheptoxy]ethoxy]ethoxy]butyl-methylborinic acid.

What is the SMILES notation for 4-[2-[2-[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-oxoheptoxy]ethoxy]ethoxy]butyl-methylborinic acid?

The canonical SMILES for 4-[2-[2-[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-oxoheptoxy]ethoxy]ethoxy]butyl-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)CCCCOCCOCCOCCCCB(C)O)=C4C)c(C)c3C=C.

What is the InChIKey of 4-[2-[2-[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-oxoheptoxy]ethoxy]ethoxy]butyl-methylborinic acid?

The InChIKey is XUBVGBBVXCDFMX-WUZHYIDISA-N. The full InChI is InChI=1S/C51H69BN4O7/c1-11-38-33(3)42-29-43-35(5)40(19-18-37(57)17-13-15-23-60-25-27-62-28-26-61-24-16-14-22-52(10)59)48(55-43)32-49-41(20-21-50(58)63-51(7,8)9)36(6)45(56-49)31-47-39(12-2)34(4)44(54-47)30-46(38)53-42/h11-12,29-32,53-54,59H,1-2,13-28H2,3-10H3/b42-29-,43-29-,44-30-,45-31-,46-30-,47-31-,48-32-,49-32-.

What are the key properties of 4-[2-[2-[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-oxoheptoxy]ethoxy]ethoxy]butyl-methylborinic acid?

4-[2-[2-[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-oxoheptoxy]ethoxy]ethoxy]butyl-methylborinic acid has a molecular weight of 860.95 g/mol, XLogP of 11.16, 24 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-[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-oxoheptoxy]ethoxy]ethoxy]butyl-methylborinic acid is sourced from PubChem (CID 58288829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).