5,15-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10,20-bis(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin

C50H56B2N4O4 — CID 102395901

About 5,15-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10,20-bis(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin

5,15-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10,20-bis(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin (PubChem CID 102395901) has the molecular formula C50H56B2N4O4 and a molecular weight of 798.65 g/mol. Its IUPAC name is 5,15-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10,20-bis(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin.

Molecular Properties

• Compound Name: 5,15-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10,20-bis(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin
• PubChem CID: 102395901
• Molecular Formula: C50H56B2N4O4
• Molecular Weight: 798.65 g/mol
• Exact Mass: 798.45
• IUPAC Name: 5,15-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10,20-bis(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin
• SMILES: Cc1cc(C)c(-c2c3nc(c(B4OC(C)(C)C(C)(C)O4)c4nc(c(-c5c(C)cc(C)cc5C)c5ccc([nH]5)c(B5OC(C)(C)C(C)(C)O5)c5ccc2[nH]5)C=C4)C=C3)c(C)c1
• InChI: InChI=1S/C50H56B2N4O4/c1-27-23-29(3)41(30(4)24-27)43-33-15-19-37(53-33)45(51-57-47(7,8)48(9,10)58-51)39-21-17-35(55-39)44(42-31(5)25-28(2)26-32(42)6)36-18-22-40(56-36)46(38-20-16-34(43)54-38)52-59-49(11,12)50(13,14)60-52/h15-26,53,55H,1-14H3/b43-33+,43-34+,44-35+,44-36+,45-37+,45-39+,46-38+,46-40+
• InChIKey: FUQQYHMFHUDHPS-QQEFJFKVSA-N
• XLogP: 10.44
• TPSA: 94.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.65
LogP ≤ 5	10.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,15-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10,20-bis(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin?

The IUPAC name of 5,15-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10,20-bis(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin (CID 102395901) is 5,15-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10,20-bis(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin.

What is the SMILES notation for 5,15-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10,20-bis(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin?

The canonical SMILES for 5,15-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10,20-bis(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin is Cc1cc(C)c(-c2c3nc(c(B4OC(C)(C)C(C)(C)O4)c4nc(c(-c5c(C)cc(C)cc5C)c5ccc([nH]5)c(B5OC(C)(C)C(C)(C)O5)c5ccc2[nH]5)C=C4)C=C3)c(C)c1.

What is the InChIKey of 5,15-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10,20-bis(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin?

The InChIKey is FUQQYHMFHUDHPS-QQEFJFKVSA-N. The full InChI is InChI=1S/C50H56B2N4O4/c1-27-23-29(3)41(30(4)24-27)43-33-15-19-37(53-33)45(51-57-47(7,8)48(9,10)58-51)39-21-17-35(55-39)44(42-31(5)25-28(2)26-32(42)6)36-18-22-40(56-36)46(38-20-16-34(43)54-38)52-59-49(11,12)50(13,14)60-52/h15-26,53,55H,1-14H3/b43-33+,43-34+,44-35+,44-36+,45-37+,45-39+,46-38+,46-40+.

What are the key properties of 5,15-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10,20-bis(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin?

5,15-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10,20-bis(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin has a molecular weight of 798.65 g/mol, XLogP of 10.44, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5,15-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10,20-bis(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin is sourced from PubChem (CID 102395901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).