[4-[2-[2-[2-[2-[2-[2-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-diphenylphosphane

C50H50O9P2 — CID 122226258

About [4-[2-[2-[2-[2-[2-[2-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-diphenylphosphane

[4-[2-[2-[2-[2-[2-[2-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-diphenylphosphane (PubChem CID 122226258) has the molecular formula C50H50O9P2 and a molecular weight of 856.89 g/mol. Its IUPAC name is [4-[2-[2-[2-[2-[2-[2-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-diphenylphosphane.

Molecular Properties

• Compound Name: [4-[2-[2-[2-[2-[2-[2-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-diphenylphosphane
• PubChem CID: 122226258
• Molecular Formula: C50H50O9P2
• Molecular Weight: 856.89 g/mol
• Exact Mass: 856.29
• IUPAC Name: [4-[2-[2-[2-[2-[2-[2-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-diphenylphosphane
• SMILES: c1ccc(P(c2ccccc2)c2ccc(OCCOCCOCCOCCOCCOCCOp3oc4ccc5ccccc5c4c4c(ccc5ccccc54)o3)cc2)cc1
• InChI: InChI=1S/C50H50O9P2/c1-3-13-42(14-4-1)60(43-15-5-2-6-16-43)44-23-21-41(22-24-44)56-37-35-54-33-31-52-29-27-51-28-30-53-32-34-55-36-38-57-61-58-47-25-19-39-11-7-9-17-45(39)49(47)50-46-18-10-8-12-40(46)20-26-48(50)59-61/h1-26H,27-38H2
• InChIKey: KMPQKAVPWWODGS-UHFFFAOYSA-N
• XLogP: 9.95
• TPSA: 90.89 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 23
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	856.89
LogP ≤ 5	9.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[2-[2-[2-[2-[2-[2-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-diphenylphosphane?

The IUPAC name of [4-[2-[2-[2-[2-[2-[2-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-diphenylphosphane (CID 122226258) is [4-[2-[2-[2-[2-[2-[2-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-diphenylphosphane.

What is the SMILES notation for [4-[2-[2-[2-[2-[2-[2-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-diphenylphosphane?

The canonical SMILES for [4-[2-[2-[2-[2-[2-[2-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-diphenylphosphane is c1ccc(P(c2ccccc2)c2ccc(OCCOCCOCCOCCOCCOCCOp3oc4ccc5ccccc5c4c4c(ccc5ccccc54)o3)cc2)cc1.

What is the InChIKey of [4-[2-[2-[2-[2-[2-[2-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-diphenylphosphane?

The InChIKey is KMPQKAVPWWODGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H50O9P2/c1-3-13-42(14-4-1)60(43-15-5-2-6-16-43)44-23-21-41(22-24-44)56-37-35-54-33-31-52-29-27-51-28-30-53-32-34-55-36-38-57-61-58-47-25-19-39-11-7-9-17-45(39)49(47)50-46-18-10-8-12-40(46)20-26-48(50)59-61/h1-26H,27-38H2.

What are the key properties of [4-[2-[2-[2-[2-[2-[2-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-diphenylphosphane?

[4-[2-[2-[2-[2-[2-[2-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-diphenylphosphane has a molecular weight of 856.89 g/mol, XLogP of 9.95, 23 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[2-[2-[2-[2-[2-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-diphenylphosphane is sourced from PubChem (CID 122226258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).