[13-hydroxy-13-oxo-20-triphenylphosphaniumyl-10,16-bis[2,4,6-tri(propan-2-yl)phenyl]-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,4,6,8,10,15,17,19,21-decaen-6-yl]-triphenylphosphanium

C86H85O4P3+2 — CID 53360182

About [13-hydroxy-13-oxo-20-triphenylphosphaniumyl-10,16-bis[2,4,6-tri(propan-2-yl)phenyl]-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,4,6,8,10,15,17,19,21-decaen-6-yl]-triphenylphosphanium

[13-hydroxy-13-oxo-20-triphenylphosphaniumyl-10,16-bis[2,4,6-tri(propan-2-yl)phenyl]-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,4,6,8,10,15,17,19,21-decaen-6-yl]-triphenylphosphanium (PubChem CID 53360182) has the molecular formula C86H85O4P3+2 and a molecular weight of 1275.54 g/mol. Its IUPAC name is [13-hydroxy-13-oxo-20-triphenylphosphaniumyl-10,16-bis[2,4,6-tri(propan-2-yl)phenyl]-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,4,6,8,10,15,17,19,21-decaen-6-yl]-triphenylphosphanium.

Molecular Properties

• Compound Name: [13-hydroxy-13-oxo-20-triphenylphosphaniumyl-10,16-bis[2,4,6-tri(propan-2-yl)phenyl]-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,4,6,8,10,15,17,19,21-decaen-6-yl]-triphenylphosphanium
• PubChem CID: 53360182
• Molecular Formula: C86H85O4P3+2
• Molecular Weight: 1275.54 g/mol
• Exact Mass: 1274.56
• IUPAC Name: [13-hydroxy-13-oxo-20-triphenylphosphaniumyl-10,16-bis[2,4,6-tri(propan-2-yl)phenyl]-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,4,6,8,10,15,17,19,21-decaen-6-yl]-triphenylphosphanium
• SMILES: CC(C)c1cc(C(C)C)c(-c2cc3cc([P+](c4ccccc4)(c4ccccc4)c4ccccc4)ccc3c3c2OP(=O)(O)Oc2c(-c4c(C(C)C)cc(C(C)C)cc4C(C)C)cc4cc([P+](c5ccccc5)(c5ccccc5)c5ccccc5)ccc4c2-3)c(C(C)C)c1
• InChI: InChI=1S/C86H84O4P3/c1-55(2)61-49-75(57(5)6)81(76(50-61)58(7)8)79-53-63-47-71(91(65-31-19-13-20-32-65,66-33-21-14-22-34-66)67-35-23-15-24-36-67)43-45-73(63)83-84-74-46-44-72(92(68-37-25-16-26-38-68,69-39-27-17-28-40-69)70-41-29-18-30-42-70)48-64(74)54-80(86(84)90-93(87,88)89-85(79)83)82-77(59(9)10)51-62(56(3)4)52-78(82)60(11)12/h13-60H,1-12H3/q+1/p+1
• InChIKey: JSJAFWUGWYFENO-UHFFFAOYSA-O
• XLogP: 20.84
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 16
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1275.54
LogP ≤ 5	20.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [13-hydroxy-13-oxo-20-triphenylphosphaniumyl-10,16-bis[2,4,6-tri(propan-2-yl)phenyl]-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,4,6,8,10,15,17,19,21-decaen-6-yl]-triphenylphosphanium?

The IUPAC name of [13-hydroxy-13-oxo-20-triphenylphosphaniumyl-10,16-bis[2,4,6-tri(propan-2-yl)phenyl]-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,4,6,8,10,15,17,19,21-decaen-6-yl]-triphenylphosphanium (CID 53360182) is [13-hydroxy-13-oxo-20-triphenylphosphaniumyl-10,16-bis[2,4,6-tri(propan-2-yl)phenyl]-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,4,6,8,10,15,17,19,21-decaen-6-yl]-triphenylphosphanium.

What is the SMILES notation for [13-hydroxy-13-oxo-20-triphenylphosphaniumyl-10,16-bis[2,4,6-tri(propan-2-yl)phenyl]-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,4,6,8,10,15,17,19,21-decaen-6-yl]-triphenylphosphanium?

The canonical SMILES for [13-hydroxy-13-oxo-20-triphenylphosphaniumyl-10,16-bis[2,4,6-tri(propan-2-yl)phenyl]-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,4,6,8,10,15,17,19,21-decaen-6-yl]-triphenylphosphanium is CC(C)c1cc(C(C)C)c(-c2cc3cc([P+](c4ccccc4)(c4ccccc4)c4ccccc4)ccc3c3c2OP(=O)(O)Oc2c(-c4c(C(C)C)cc(C(C)C)cc4C(C)C)cc4cc([P+](c5ccccc5)(c5ccccc5)c5ccccc5)ccc4c2-3)c(C(C)C)c1.

What is the InChIKey of [13-hydroxy-13-oxo-20-triphenylphosphaniumyl-10,16-bis[2,4,6-tri(propan-2-yl)phenyl]-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,4,6,8,10,15,17,19,21-decaen-6-yl]-triphenylphosphanium?

The InChIKey is JSJAFWUGWYFENO-UHFFFAOYSA-O. The full InChI is InChI=1S/C86H84O4P3/c1-55(2)61-49-75(57(5)6)81(76(50-61)58(7)8)79-53-63-47-71(91(65-31-19-13-20-32-65,66-33-21-14-22-34-66)67-35-23-15-24-36-67)43-45-73(63)83-84-74-46-44-72(92(68-37-25-16-26-38-68,69-39-27-17-28-40-69)70-41-29-18-30-42-70)48-64(74)54-80(86(84)90-93(87,88)89-85(79)83)82-77(59(9)10)51-62(56(3)4)52-78(82)60(11)12/h13-60H,1-12H3/q+1/p+1.

What are the key properties of [13-hydroxy-13-oxo-20-triphenylphosphaniumyl-10,16-bis[2,4,6-tri(propan-2-yl)phenyl]-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,4,6,8,10,15,17,19,21-decaen-6-yl]-triphenylphosphanium?

[13-hydroxy-13-oxo-20-triphenylphosphaniumyl-10,16-bis[2,4,6-tri(propan-2-yl)phenyl]-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,4,6,8,10,15,17,19,21-decaen-6-yl]-triphenylphosphanium has a molecular weight of 1275.54 g/mol, XLogP of 20.84, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [13-hydroxy-13-oxo-20-triphenylphosphaniumyl-10,16-bis[2,4,6-tri(propan-2-yl)phenyl]-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,4,6,8,10,15,17,19,21-decaen-6-yl]-triphenylphosphanium is sourced from PubChem (CID 53360182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).