[3-butyl-1-[3-butyl-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)naphthalen-1-yl]naphthalen-2-yl]oxy-diphenylphosphane

C60H50O4P2 — CID 70956112

About [3-butyl-1-[3-butyl-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)naphthalen-1-yl]naphthalen-2-yl]oxy-diphenylphosphane

[3-butyl-1-[3-butyl-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)naphthalen-1-yl]naphthalen-2-yl]oxy-diphenylphosphane (PubChem CID 70956112) has the molecular formula C60H50O4P2 and a molecular weight of 897.00 g/mol. Its IUPAC name is [3-butyl-1-[3-butyl-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)naphthalen-1-yl]naphthalen-2-yl]oxy-diphenylphosphane.

Molecular Properties

• Compound Name: [3-butyl-1-[3-butyl-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)naphthalen-1-yl]naphthalen-2-yl]oxy-diphenylphosphane
• PubChem CID: 70956112
• Molecular Formula: C60H50O4P2
• Molecular Weight: 897.00 g/mol
• Exact Mass: 896.32
• IUPAC Name: [3-butyl-1-[3-butyl-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)naphthalen-1-yl]naphthalen-2-yl]oxy-diphenylphosphane
• SMILES: CCCCc1cc2ccccc2c(-c2c(Op3oc4ccc5ccccc5c4c4c(ccc5ccccc54)o3)c(CCCC)cc3ccccc23)c1OP(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C60H50O4P2/c1-3-5-21-45-39-43-25-15-19-33-51(43)57(59(45)63-65(47-27-9-7-10-28-47)48-29-11-8-12-30-48)58-52-34-20-16-26-44(52)40-46(22-6-4-2)60(58)64-66-61-53-37-35-41-23-13-17-31-49(41)55(53)56-50-32-18-14-24-42(50)36-38-54(56)62-66/h7-20,23-40H,3-6,21-22H2,1-2H3
• InChIKey: ROXMDQNIFDINFK-UHFFFAOYSA-N
• XLogP: 17.52
• TPSA: 44.74 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	897.00
LogP ≤ 5	17.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-butyl-1-[3-butyl-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)naphthalen-1-yl]naphthalen-2-yl]oxy-diphenylphosphane?

The IUPAC name of [3-butyl-1-[3-butyl-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)naphthalen-1-yl]naphthalen-2-yl]oxy-diphenylphosphane (CID 70956112) is [3-butyl-1-[3-butyl-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)naphthalen-1-yl]naphthalen-2-yl]oxy-diphenylphosphane.

What is the SMILES notation for [3-butyl-1-[3-butyl-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)naphthalen-1-yl]naphthalen-2-yl]oxy-diphenylphosphane?

The canonical SMILES for [3-butyl-1-[3-butyl-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)naphthalen-1-yl]naphthalen-2-yl]oxy-diphenylphosphane is CCCCc1cc2ccccc2c(-c2c(Op3oc4ccc5ccccc5c4c4c(ccc5ccccc54)o3)c(CCCC)cc3ccccc23)c1OP(c1ccccc1)c1ccccc1.

What is the InChIKey of [3-butyl-1-[3-butyl-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)naphthalen-1-yl]naphthalen-2-yl]oxy-diphenylphosphane?

The InChIKey is ROXMDQNIFDINFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H50O4P2/c1-3-5-21-45-39-43-25-15-19-33-51(43)57(59(45)63-65(47-27-9-7-10-28-47)48-29-11-8-12-30-48)58-52-34-20-16-26-44(52)40-46(22-6-4-2)60(58)64-66-61-53-37-35-41-23-13-17-31-49(41)55(53)56-50-32-18-14-24-42(50)36-38-54(56)62-66/h7-20,23-40H,3-6,21-22H2,1-2H3.

What are the key properties of [3-butyl-1-[3-butyl-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)naphthalen-1-yl]naphthalen-2-yl]oxy-diphenylphosphane?

[3-butyl-1-[3-butyl-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)naphthalen-1-yl]naphthalen-2-yl]oxy-diphenylphosphane has a molecular weight of 897.00 g/mol, XLogP of 17.52, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-butyl-1-[3-butyl-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)naphthalen-1-yl]naphthalen-2-yl]oxy-diphenylphosphane is sourced from PubChem (CID 70956112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).