5-(3,5-ditert-butylphenyl)-2,8,12,18-tetraethyl-15-(4-iodophenyl)-3,7,13,17-tetramethyl-21,22-dihydroporphyrin

C52H61IN4 — CID 10985754

About 5-(3,5-ditert-butylphenyl)-2,8,12,18-tetraethyl-15-(4-iodophenyl)-3,7,13,17-tetramethyl-21,22-dihydroporphyrin

5-(3,5-ditert-butylphenyl)-2,8,12,18-tetraethyl-15-(4-iodophenyl)-3,7,13,17-tetramethyl-21,22-dihydroporphyrin (PubChem CID 10985754) has the molecular formula C52H61IN4 and a molecular weight of 868.99 g/mol. Its IUPAC name is 5-(3,5-ditert-butylphenyl)-2,8,12,18-tetraethyl-15-(4-iodophenyl)-3,7,13,17-tetramethyl-21,22-dihydroporphyrin.

Molecular Properties

• Compound Name: 5-(3,5-ditert-butylphenyl)-2,8,12,18-tetraethyl-15-(4-iodophenyl)-3,7,13,17-tetramethyl-21,22-dihydroporphyrin
• PubChem CID: 10985754
• Molecular Formula: C52H61IN4
• Molecular Weight: 868.99 g/mol
• Exact Mass: 868.39
• IUPAC Name: 5-(3,5-ditert-butylphenyl)-2,8,12,18-tetraethyl-15-(4-iodophenyl)-3,7,13,17-tetramethyl-21,22-dihydroporphyrin
• SMILES: CCC1=C(C)c2nc1cc1[nH]c(c(C)c1CC)c(-c1cc(C(C)(C)C)cc(C(C)(C)C)c1)c1[nH]c(cc3nc(c2-c2ccc(I)cc2)C(C)=C3CC)c(CC)c1C
• InChI: InChI=1S/C52H61IN4/c1-15-37-28(5)47-45(32-19-21-36(53)22-20-32)48-29(6)38(16-2)42(55-48)27-44-40(18-4)31(8)50(57-44)46(49-30(7)39(17-3)43(56-49)26-41(37)54-47)33-23-34(51(9,10)11)25-35(24-33)52(12,13)14/h19-27,56-57H,15-18H2,1-14H3/b41-26-,42-27-,43-26-,44-27-,47-45-,48-45-,49-46-,50-46-
• InChIKey: KKDBJKSZTFCJTR-IWBGONGBSA-N
• XLogP: 15.27
• TPSA: 57.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	868.99
LogP ≤ 5	15.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(3,5-ditert-butylphenyl)-2,8,12,18-tetraethyl-15-(4-iodophenyl)-3,7,13,17-tetramethyl-21,22-dihydroporphyrin?

The IUPAC name of 5-(3,5-ditert-butylphenyl)-2,8,12,18-tetraethyl-15-(4-iodophenyl)-3,7,13,17-tetramethyl-21,22-dihydroporphyrin (CID 10985754) is 5-(3,5-ditert-butylphenyl)-2,8,12,18-tetraethyl-15-(4-iodophenyl)-3,7,13,17-tetramethyl-21,22-dihydroporphyrin.

What is the SMILES notation for 5-(3,5-ditert-butylphenyl)-2,8,12,18-tetraethyl-15-(4-iodophenyl)-3,7,13,17-tetramethyl-21,22-dihydroporphyrin?

The canonical SMILES for 5-(3,5-ditert-butylphenyl)-2,8,12,18-tetraethyl-15-(4-iodophenyl)-3,7,13,17-tetramethyl-21,22-dihydroporphyrin is CCC1=C(C)c2nc1cc1[nH]c(c(C)c1CC)c(-c1cc(C(C)(C)C)cc(C(C)(C)C)c1)c1[nH]c(cc3nc(c2-c2ccc(I)cc2)C(C)=C3CC)c(CC)c1C.

What is the InChIKey of 5-(3,5-ditert-butylphenyl)-2,8,12,18-tetraethyl-15-(4-iodophenyl)-3,7,13,17-tetramethyl-21,22-dihydroporphyrin?

The InChIKey is KKDBJKSZTFCJTR-IWBGONGBSA-N. The full InChI is InChI=1S/C52H61IN4/c1-15-37-28(5)47-45(32-19-21-36(53)22-20-32)48-29(6)38(16-2)42(55-48)27-44-40(18-4)31(8)50(57-44)46(49-30(7)39(17-3)43(56-49)26-41(37)54-47)33-23-34(51(9,10)11)25-35(24-33)52(12,13)14/h19-27,56-57H,15-18H2,1-14H3/b41-26-,42-27-,43-26-,44-27-,47-45-,48-45-,49-46-,50-46-.

What are the key properties of 5-(3,5-ditert-butylphenyl)-2,8,12,18-tetraethyl-15-(4-iodophenyl)-3,7,13,17-tetramethyl-21,22-dihydroporphyrin?

5-(3,5-ditert-butylphenyl)-2,8,12,18-tetraethyl-15-(4-iodophenyl)-3,7,13,17-tetramethyl-21,22-dihydroporphyrin has a molecular weight of 868.99 g/mol, XLogP of 15.27, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3,5-ditert-butylphenyl)-2,8,12,18-tetraethyl-15-(4-iodophenyl)-3,7,13,17-tetramethyl-21,22-dihydroporphyrin is sourced from PubChem (CID 10985754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).