[4-[15-(4-tert-butylphenyl)-2,8,12,18-tetrahexyl-3,7,13,17-tetramethyl-23,24-dihydroporphyrin-5-yl]phenyl]methanol

C65H88N4O — CID 11105070

About [4-[15-(4-tert-butylphenyl)-2,8,12,18-tetrahexyl-3,7,13,17-tetramethyl-23,24-dihydroporphyrin-5-yl]phenyl]methanol

[4-[15-(4-tert-butylphenyl)-2,8,12,18-tetrahexyl-3,7,13,17-tetramethyl-23,24-dihydroporphyrin-5-yl]phenyl]methanol (PubChem CID 11105070) has the molecular formula C65H88N4O and a molecular weight of 941.45 g/mol. Its IUPAC name is [4-[15-(4-tert-butylphenyl)-2,8,12,18-tetrahexyl-3,7,13,17-tetramethyl-23,24-dihydroporphyrin-5-yl]phenyl]methanol.

Molecular Properties

• Compound Name: [4-[15-(4-tert-butylphenyl)-2,8,12,18-tetrahexyl-3,7,13,17-tetramethyl-23,24-dihydroporphyrin-5-yl]phenyl]methanol
• PubChem CID: 11105070
• Molecular Formula: C65H88N4O
• Molecular Weight: 941.45 g/mol
• Exact Mass: 940.70
• IUPAC Name: [4-[15-(4-tert-butylphenyl)-2,8,12,18-tetrahexyl-3,7,13,17-tetramethyl-23,24-dihydroporphyrin-5-yl]phenyl]methanol
• SMILES: CCCCCCC1=C(C)c2nc1cc1[nH]c(c(C)c1CCCCCC)c(-c1ccc(C(C)(C)C)cc1)c1[nH]c(cc3nc(c2-c2ccc(CO)cc2)C(C)=C3CCCCCC)c(CCCCCC)c1C
• InChI: InChI=1S/C65H88N4O/c1-12-16-20-24-28-51-43(5)61-59(48-34-32-47(42-70)33-35-48)62-44(6)52(29-25-21-17-13-2)56(67-62)41-58-54(31-27-23-19-15-4)46(8)64(69-58)60(49-36-38-50(39-37-49)65(9,10)11)63-45(7)53(30-26-22-18-14-3)57(68-63)40-55(51)66-61/h32-41,68-70H,12-31,42H2,1-11H3/b55-40-,56-41-,57-40-,58-41-,61-59-,62-59-,63-60-,64-60-
• InChIKey: DIXUJZWYCPOCGG-NZIUICCJSA-N
• XLogP: 19.10
• TPSA: 77.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 23
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	941.45
LogP ≤ 5	19.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[15-(4-tert-butylphenyl)-2,8,12,18-tetrahexyl-3,7,13,17-tetramethyl-23,24-dihydroporphyrin-5-yl]phenyl]methanol?

The IUPAC name of [4-[15-(4-tert-butylphenyl)-2,8,12,18-tetrahexyl-3,7,13,17-tetramethyl-23,24-dihydroporphyrin-5-yl]phenyl]methanol (CID 11105070) is [4-[15-(4-tert-butylphenyl)-2,8,12,18-tetrahexyl-3,7,13,17-tetramethyl-23,24-dihydroporphyrin-5-yl]phenyl]methanol.

What is the SMILES notation for [4-[15-(4-tert-butylphenyl)-2,8,12,18-tetrahexyl-3,7,13,17-tetramethyl-23,24-dihydroporphyrin-5-yl]phenyl]methanol?

The canonical SMILES for [4-[15-(4-tert-butylphenyl)-2,8,12,18-tetrahexyl-3,7,13,17-tetramethyl-23,24-dihydroporphyrin-5-yl]phenyl]methanol is CCCCCCC1=C(C)c2nc1cc1[nH]c(c(C)c1CCCCCC)c(-c1ccc(C(C)(C)C)cc1)c1[nH]c(cc3nc(c2-c2ccc(CO)cc2)C(C)=C3CCCCCC)c(CCCCCC)c1C.

What is the InChIKey of [4-[15-(4-tert-butylphenyl)-2,8,12,18-tetrahexyl-3,7,13,17-tetramethyl-23,24-dihydroporphyrin-5-yl]phenyl]methanol?

The InChIKey is DIXUJZWYCPOCGG-NZIUICCJSA-N. The full InChI is InChI=1S/C65H88N4O/c1-12-16-20-24-28-51-43(5)61-59(48-34-32-47(42-70)33-35-48)62-44(6)52(29-25-21-17-13-2)56(67-62)41-58-54(31-27-23-19-15-4)46(8)64(69-58)60(49-36-38-50(39-37-49)65(9,10)11)63-45(7)53(30-26-22-18-14-3)57(68-63)40-55(51)66-61/h32-41,68-70H,12-31,42H2,1-11H3/b55-40-,56-41-,57-40-,58-41-,61-59-,62-59-,63-60-,64-60-.

What are the key properties of [4-[15-(4-tert-butylphenyl)-2,8,12,18-tetrahexyl-3,7,13,17-tetramethyl-23,24-dihydroporphyrin-5-yl]phenyl]methanol?

[4-[15-(4-tert-butylphenyl)-2,8,12,18-tetrahexyl-3,7,13,17-tetramethyl-23,24-dihydroporphyrin-5-yl]phenyl]methanol has a molecular weight of 941.45 g/mol, XLogP of 19.10, 23 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[15-(4-tert-butylphenyl)-2,8,12,18-tetrahexyl-3,7,13,17-tetramethyl-23,24-dihydroporphyrin-5-yl]phenyl]methanol is sourced from PubChem (CID 11105070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).