3-(2,8,12,18-tetrahexyl-3,7,13,17-tetramethyl-15-phenyl-21,23-dihydroporphyrin-5-yl)phenol

C60H78N4O — CID 136756470

About 3-(2,8,12,18-tetrahexyl-3,7,13,17-tetramethyl-15-phenyl-21,23-dihydroporphyrin-5-yl)phenol

3-(2,8,12,18-tetrahexyl-3,7,13,17-tetramethyl-15-phenyl-21,23-dihydroporphyrin-5-yl)phenol (PubChem CID 136756470) has the molecular formula C60H78N4O and a molecular weight of 871.31 g/mol. Its IUPAC name is 3-(2,8,12,18-tetrahexyl-3,7,13,17-tetramethyl-15-phenyl-21,23-dihydroporphyrin-5-yl)phenol.

Molecular Properties

• Compound Name: 3-(2,8,12,18-tetrahexyl-3,7,13,17-tetramethyl-15-phenyl-21,23-dihydroporphyrin-5-yl)phenol
• PubChem CID: 136756470
• Molecular Formula: C60H78N4O
• Molecular Weight: 871.31 g/mol
• Exact Mass: 870.62
• IUPAC Name: 3-(2,8,12,18-tetrahexyl-3,7,13,17-tetramethyl-15-phenyl-21,23-dihydroporphyrin-5-yl)phenol
• SMILES: CCCCCCC1=C(C)c2nc1cc1[nH]c(c(C)c1CCCCCC)c(-c1ccccc1)c1nc(cc3[nH]c(c(C)c3CCCCCC)c2-c2cccc(O)c2)C(CCCCCC)=C1C
• InChI: InChI=1S/C60H78N4O/c1-9-13-17-24-33-47-40(5)57-55(44-29-22-21-23-30-44)58-41(6)48(34-25-18-14-10-2)52(62-58)39-54-50(36-27-20-16-12-4)43(8)60(64-54)56(45-31-28-32-46(65)37-45)59-42(7)49(35-26-19-15-11-3)53(63-59)38-51(47)61-57/h21-23,28-32,37-39,61,64-65H,9-20,24-27,33-36H2,1-8H3/b51-38-,52-39-,53-38-,54-39-,57-55-,58-55-,59-56-,60-56-
• InChIKey: NQFZJJLTKICAQS-RTDUODERSA-N
• XLogP: 18.02
• TPSA: 77.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 22
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	871.31
LogP ≤ 5	18.02
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 3-(2,8,12,18-tetrahexyl-3,7,13,17-tetramethyl-15-phenyl-21,23-dihydroporphyrin-5-yl)phenol?

The IUPAC name of 3-(2,8,12,18-tetrahexyl-3,7,13,17-tetramethyl-15-phenyl-21,23-dihydroporphyrin-5-yl)phenol (CID 136756470) is 3-(2,8,12,18-tetrahexyl-3,7,13,17-tetramethyl-15-phenyl-21,23-dihydroporphyrin-5-yl)phenol.

What is the SMILES notation for 3-(2,8,12,18-tetrahexyl-3,7,13,17-tetramethyl-15-phenyl-21,23-dihydroporphyrin-5-yl)phenol?

The canonical SMILES for 3-(2,8,12,18-tetrahexyl-3,7,13,17-tetramethyl-15-phenyl-21,23-dihydroporphyrin-5-yl)phenol is CCCCCCC1=C(C)c2nc1cc1[nH]c(c(C)c1CCCCCC)c(-c1ccccc1)c1nc(cc3[nH]c(c(C)c3CCCCCC)c2-c2cccc(O)c2)C(CCCCCC)=C1C.

What is the InChIKey of 3-(2,8,12,18-tetrahexyl-3,7,13,17-tetramethyl-15-phenyl-21,23-dihydroporphyrin-5-yl)phenol?

The InChIKey is NQFZJJLTKICAQS-RTDUODERSA-N. The full InChI is InChI=1S/C60H78N4O/c1-9-13-17-24-33-47-40(5)57-55(44-29-22-21-23-30-44)58-41(6)48(34-25-18-14-10-2)52(62-58)39-54-50(36-27-20-16-12-4)43(8)60(64-54)56(45-31-28-32-46(65)37-45)59-42(7)49(35-26-19-15-11-3)53(63-59)38-51(47)61-57/h21-23,28-32,37-39,61,64-65H,9-20,24-27,33-36H2,1-8H3/b51-38-,52-39-,53-38-,54-39-,57-55-,58-55-,59-56-,60-56-.

What are the key properties of 3-(2,8,12,18-tetrahexyl-3,7,13,17-tetramethyl-15-phenyl-21,23-dihydroporphyrin-5-yl)phenol?

3-(2,8,12,18-tetrahexyl-3,7,13,17-tetramethyl-15-phenyl-21,23-dihydroporphyrin-5-yl)phenol has a molecular weight of 871.31 g/mol, XLogP of 18.02, 22 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,8,12,18-tetrahexyl-3,7,13,17-tetramethyl-15-phenyl-21,23-dihydroporphyrin-5-yl)phenol is sourced from PubChem (CID 136756470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).