[(12R,13R)-13-(2-diphenylphosphanylbenzoyl)oxy-12-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaenyl] 2-diphenylphosphanylbenzoate

C60H42O4P2 — CID 101127020

About [(12R,13R)-13-(2-diphenylphosphanylbenzoyl)oxy-12-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaenyl] 2-diphenylphosphanylbenzoate

[(12R,13R)-13-(2-diphenylphosphanylbenzoyl)oxy-12-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaenyl] 2-diphenylphosphanylbenzoate (PubChem CID 101127020) has the molecular formula C60H42O4P2 and a molecular weight of 888.94 g/mol. Its IUPAC name is [(12R,13R)-13-(2-diphenylphosphanylbenzoyl)oxy-12-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaenyl] 2-diphenylphosphanylbenzoate.

Molecular Properties

• Compound Name: [(12R,13R)-13-(2-diphenylphosphanylbenzoyl)oxy-12-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaenyl] 2-diphenylphosphanylbenzoate
• PubChem CID: 101127020
• Molecular Formula: C60H42O4P2
• Molecular Weight: 888.94 g/mol
• Exact Mass: 888.26
• IUPAC Name: [(12R,13R)-13-(2-diphenylphosphanylbenzoyl)oxy-12-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaenyl] 2-diphenylphosphanylbenzoate
• SMILES: O=C(O[C@@H]1c2ccc3ccccc3c2-c2c(ccc3ccccc23)[C@H]1OC(=O)c1ccccc1P(c1ccccc1)c1ccccc1)c1ccccc1P(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C60H42O4P2/c61-59(49-33-17-19-35-53(49)65(43-23-5-1-6-24-43)44-25-7-2-8-26-44)63-57-51-39-37-41-21-13-15-31-47(41)55(51)56-48-32-16-14-22-42(48)38-40-52(56)58(57)64-60(62)50-34-18-20-36-54(50)66(45-27-9-3-10-28-45)46-29-11-4-12-30-46/h1-40,57-58H/t57-,58-/m1/s1
• InChIKey: CRTMVUQWENZGRA-YZCGSYMESA-N
• XLogP: 11.99
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	888.94
LogP ≤ 5	11.99
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 [(12R,13R)-13-(2-diphenylphosphanylbenzoyl)oxy-12-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaenyl] 2-diphenylphosphanylbenzoate?

The IUPAC name of [(12R,13R)-13-(2-diphenylphosphanylbenzoyl)oxy-12-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaenyl] 2-diphenylphosphanylbenzoate (CID 101127020) is [(12R,13R)-13-(2-diphenylphosphanylbenzoyl)oxy-12-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaenyl] 2-diphenylphosphanylbenzoate.

What is the SMILES notation for [(12R,13R)-13-(2-diphenylphosphanylbenzoyl)oxy-12-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaenyl] 2-diphenylphosphanylbenzoate?

The canonical SMILES for [(12R,13R)-13-(2-diphenylphosphanylbenzoyl)oxy-12-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaenyl] 2-diphenylphosphanylbenzoate is O=C(O[C@@H]1c2ccc3ccccc3c2-c2c(ccc3ccccc23)[C@H]1OC(=O)c1ccccc1P(c1ccccc1)c1ccccc1)c1ccccc1P(c1ccccc1)c1ccccc1.

What is the InChIKey of [(12R,13R)-13-(2-diphenylphosphanylbenzoyl)oxy-12-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaenyl] 2-diphenylphosphanylbenzoate?

The InChIKey is CRTMVUQWENZGRA-YZCGSYMESA-N. The full InChI is InChI=1S/C60H42O4P2/c61-59(49-33-17-19-35-53(49)65(43-23-5-1-6-24-43)44-25-7-2-8-26-44)63-57-51-39-37-41-21-13-15-31-47(41)55(51)56-48-32-16-14-22-42(48)38-40-52(56)58(57)64-60(62)50-34-18-20-36-54(50)66(45-27-9-3-10-28-45)46-29-11-4-12-30-46/h1-40,57-58H/t57-,58-/m1/s1.

What are the key properties of [(12R,13R)-13-(2-diphenylphosphanylbenzoyl)oxy-12-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaenyl] 2-diphenylphosphanylbenzoate?

[(12R,13R)-13-(2-diphenylphosphanylbenzoyl)oxy-12-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaenyl] 2-diphenylphosphanylbenzoate has a molecular weight of 888.94 g/mol, XLogP of 11.99, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(12R,13R)-13-(2-diphenylphosphanylbenzoyl)oxy-12-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaenyl] 2-diphenylphosphanylbenzoate is sourced from PubChem (CID 101127020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).