2,2,2',2',6,6,6',6'-octakis(4-tert-butylphenyl)-9,9,9',9'-tetramethylspiro[8,10-dioxa-3,5-diaza-4λ5-phosphabicyclo[5.3.0]dec-3-ene-4,4'-8,10-dioxa-3,5-diaza-4λ5-phosphabicyclo[5.3.0]decane]

C94H123N4O4P — CID 122210587

About 2,2,2',2',6,6,6',6'-octakis(4-tert-butylphenyl)-9,9,9',9'-tetramethylspiro[8,10-dioxa-3,5-diaza-4λ5-phosphabicyclo[5.3.0]dec-3-ene-4,4'-8,10-dioxa-3,5-diaza-4λ5-phosphabicyclo[5.3.0]decane]

2,2,2',2',6,6,6',6'-octakis(4-tert-butylphenyl)-9,9,9',9'-tetramethylspiro[8,10-dioxa-3,5-diaza-4λ5-phosphabicyclo[5.3.0]dec-3-ene-4,4'-8,10-dioxa-3,5-diaza-4λ5-phosphabicyclo[5.3.0]decane] (PubChem CID 122210587) has the molecular formula C94H123N4O4P and a molecular weight of 1404.02 g/mol. Its IUPAC name is 2,2,2',2',6,6,6',6'-octakis(4-tert-butylphenyl)-9,9,9',9'-tetramethylspiro[8,10-dioxa-3,5-diaza-4λ5-phosphabicyclo[5.3.0]dec-3-ene-4,4'-8,10-dioxa-3,5-diaza-4λ5-phosphabicyclo[5.3.0]decane].

Molecular Properties

• Compound Name: 2,2,2',2',6,6,6',6'-octakis(4-tert-butylphenyl)-9,9,9',9'-tetramethylspiro[8,10-dioxa-3,5-diaza-4λ5-phosphabicyclo[5.3.0]dec-3-ene-4,4'-8,10-dioxa-3,5-diaza-4λ5-phosphabicyclo[5.3.0]decane]
• PubChem CID: 122210587
• Molecular Formula: C94H123N4O4P
• Molecular Weight: 1404.02 g/mol
• Exact Mass: 1402.93
• IUPAC Name: 2,2,2',2',6,6,6',6'-octakis(4-tert-butylphenyl)-9,9,9',9'-tetramethylspiro[8,10-dioxa-3,5-diaza-4λ5-phosphabicyclo[5.3.0]dec-3-ene-4,4'-8,10-dioxa-3,5-diaza-4λ5-phosphabicyclo[5.3.0]decane]
• SMILES: CC1(C)OC2C(O1)C(c1ccc(C(C)(C)C)cc1)(c1ccc(C(C)(C)C)cc1)NP1(=NC2(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)NC(c2ccc(C(C)(C)C)cc2)(c2ccc(C(C)(C)C)cc2)C2OC(C)(C)OC2C(c2ccc(C(C)(C)C)cc2)(c2ccc(C(C)(C)C)cc2)N1
• InChI: InChI=1S/C94H123N4O4P/c1-81(2,3)61-29-45-69(46-30-61)91(70-47-31-62(32-48-70)82(4,5)6)77-78(100-89(25,26)99-77)92(71-49-33-63(34-50-71)83(7,8)9,72-51-35-64(36-52-72)84(10,11)12)96-103(95-91)97-93(73-53-37-65(38-54-73)85(13,14)15,74-55-39-66(40-56-74)86(16,17)18)79-80(102-90(27,28)101-79)94(98-103,75-57-41-67(42-58-75)87(19,20)21)76-59-43-68(44-60-76)88(22,23)24/h29-60,77-80,95-97H,1-28H3
• InChIKey: FHDYVMJWRZWQBP-UHFFFAOYSA-N
• XLogP: 22.92
• TPSA: 85.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1404.02
LogP ≤ 5	22.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2,2',2',6,6,6',6'-octakis(4-tert-butylphenyl)-9,9,9',9'-tetramethylspiro[8,10-dioxa-3,5-diaza-4λ5-phosphabicyclo[5.3.0]dec-3-ene-4,4'-8,10-dioxa-3,5-diaza-4λ5-phosphabicyclo[5.3.0]decane]?

The IUPAC name of 2,2,2',2',6,6,6',6'-octakis(4-tert-butylphenyl)-9,9,9',9'-tetramethylspiro[8,10-dioxa-3,5-diaza-4λ5-phosphabicyclo[5.3.0]dec-3-ene-4,4'-8,10-dioxa-3,5-diaza-4λ5-phosphabicyclo[5.3.0]decane] (CID 122210587) is 2,2,2',2',6,6,6',6'-octakis(4-tert-butylphenyl)-9,9,9',9'-tetramethylspiro[8,10-dioxa-3,5-diaza-4λ5-phosphabicyclo[5.3.0]dec-3-ene-4,4'-8,10-dioxa-3,5-diaza-4λ5-phosphabicyclo[5.3.0]decane].

What is the SMILES notation for 2,2,2',2',6,6,6',6'-octakis(4-tert-butylphenyl)-9,9,9',9'-tetramethylspiro[8,10-dioxa-3,5-diaza-4λ5-phosphabicyclo[5.3.0]dec-3-ene-4,4'-8,10-dioxa-3,5-diaza-4λ5-phosphabicyclo[5.3.0]decane]?

The canonical SMILES for 2,2,2',2',6,6,6',6'-octakis(4-tert-butylphenyl)-9,9,9',9'-tetramethylspiro[8,10-dioxa-3,5-diaza-4λ5-phosphabicyclo[5.3.0]dec-3-ene-4,4'-8,10-dioxa-3,5-diaza-4λ5-phosphabicyclo[5.3.0]decane] is CC1(C)OC2C(O1)C(c1ccc(C(C)(C)C)cc1)(c1ccc(C(C)(C)C)cc1)NP1(=NC2(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)NC(c2ccc(C(C)(C)C)cc2)(c2ccc(C(C)(C)C)cc2)C2OC(C)(C)OC2C(c2ccc(C(C)(C)C)cc2)(c2ccc(C(C)(C)C)cc2)N1.

What is the InChIKey of 2,2,2',2',6,6,6',6'-octakis(4-tert-butylphenyl)-9,9,9',9'-tetramethylspiro[8,10-dioxa-3,5-diaza-4λ5-phosphabicyclo[5.3.0]dec-3-ene-4,4'-8,10-dioxa-3,5-diaza-4λ5-phosphabicyclo[5.3.0]decane]?

The InChIKey is FHDYVMJWRZWQBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H123N4O4P/c1-81(2,3)61-29-45-69(46-30-61)91(70-47-31-62(32-48-70)82(4,5)6)77-78(100-89(25,26)99-77)92(71-49-33-63(34-50-71)83(7,8)9,72-51-35-64(36-52-72)84(10,11)12)96-103(95-91)97-93(73-53-37-65(38-54-73)85(13,14)15,74-55-39-66(40-56-74)86(16,17)18)79-80(102-90(27,28)101-79)94(98-103,75-57-41-67(42-58-75)87(19,20)21)76-59-43-68(44-60-76)88(22,23)24/h29-60,77-80,95-97H,1-28H3.

What are the key properties of 2,2,2',2',6,6,6',6'-octakis(4-tert-butylphenyl)-9,9,9',9'-tetramethylspiro[8,10-dioxa-3,5-diaza-4λ5-phosphabicyclo[5.3.0]dec-3-ene-4,4'-8,10-dioxa-3,5-diaza-4λ5-phosphabicyclo[5.3.0]decane]?

2,2,2',2',6,6,6',6'-octakis(4-tert-butylphenyl)-9,9,9',9'-tetramethylspiro[8,10-dioxa-3,5-diaza-4λ5-phosphabicyclo[5.3.0]dec-3-ene-4,4'-8,10-dioxa-3,5-diaza-4λ5-phosphabicyclo[5.3.0]decane] has a molecular weight of 1404.02 g/mol, XLogP of 22.92, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2',2',6,6,6',6'-octakis(4-tert-butylphenyl)-9,9,9',9'-tetramethylspiro[8,10-dioxa-3,5-diaza-4λ5-phosphabicyclo[5.3.0]dec-3-ene-4,4'-8,10-dioxa-3,5-diaza-4λ5-phosphabicyclo[5.3.0]decane] is sourced from PubChem (CID 122210587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).