(1S,1'S,7S,7'S)-9,9,9',9'-tetramethyl-2,2,2',2',6,6,6',6'-octakis-phenylspiro[8,10-dioxa-3,5-diaza-4λ5-phosphabicyclo[5.3.0]decane-4,4'-8,10-dioxa-5-aza-3-azonia-4λ5-phosphabicyclo[5.3.0]dec-3-ene] chloride

C62H60ClN4O4P — CID 139046847

About (1S,1'S,7S,7'S)-9,9,9',9'-tetramethyl-2,2,2',2',6,6,6',6'-octakis-phenylspiro[8,10-dioxa-3,5-diaza-4λ5-phosphabicyclo[5.3.0]decane-4,4'-8,10-dioxa-5-aza-3-azonia-4λ5-phosphabicyclo[5.3.0]dec-3-ene] chloride

(1S,1'S,7S,7'S)-9,9,9',9'-tetramethyl-2,2,2',2',6,6,6',6'-octakis-phenylspiro[8,10-dioxa-3,5-diaza-4λ5-phosphabicyclo[5.3.0]decane-4,4'-8,10-dioxa-5-aza-3-azonia-4λ5-phosphabicyclo[5.3.0]dec-3-ene] chloride (PubChem CID 139046847) has the molecular formula C62H60ClN4O4P and a molecular weight of 991.61 g/mol. Its IUPAC name is (1S,1'S,7S,7'S)-9,9,9',9'-tetramethyl-2,2,2',2',6,6,6',6'-octakis-phenylspiro[8,10-dioxa-3,5-diaza-4λ5-phosphabicyclo[5.3.0]decane-4,4'-8,10-dioxa-5-aza-3-azonia-4λ5-phosphabicyclo[5.3.0]dec-3-ene] chloride.

Molecular Properties

• Compound Name: (1S,1'S,7S,7'S)-9,9,9',9'-tetramethyl-2,2,2',2',6,6,6',6'-octakis-phenylspiro[8,10-dioxa-3,5-diaza-4λ5-phosphabicyclo[5.3.0]decane-4,4'-8,10-dioxa-5-aza-3-azonia-4λ5-phosphabicyclo[5.3.0]dec-3-ene] chloride
• PubChem CID: 139046847
• Molecular Formula: C62H60ClN4O4P
• Molecular Weight: 991.61 g/mol
• Exact Mass: 990.40
• IUPAC Name: (1S,1'S,7S,7'S)-9,9,9',9'-tetramethyl-2,2,2',2',6,6,6',6'-octakis-phenylspiro[8,10-dioxa-3,5-diaza-4λ5-phosphabicyclo[5.3.0]decane-4,4'-8,10-dioxa-5-aza-3-azonia-4λ5-phosphabicyclo[5.3.0]dec-3-ene] chloride
• SMILES: CC1(C)O[C@@H]2[C@@H](O1)C(c1ccccc1)(c1ccccc1)NP1(=[NH+]C(c3ccccc3)(c3ccccc3)[C@@H]3OC(C)(C)O[C@H]3C(c3ccccc3)(c3ccccc3)N1)NC2(c1ccccc1)c1ccccc1.[Cl-]
• InChI: InChI=1S/C62H59N4O4P.ClH/c1-57(2)67-53-54(68-57)60(47-33-17-7-18-34-47,48-35-19-8-20-36-48)64-71(63-59(53,45-29-13-5-14-30-45)46-31-15-6-16-32-46)65-61(49-37-21-9-22-38-49,50-39-23-10-24-40-50)55-56(70-58(3,4)69-55)62(66-71,51-41-25-11-26-42-51)52-43-27-12-28-44-52;/h5-44,53-56H,1-4H3,(H3,63,64,65,66);1H/t53-,54-,55-,56-;/m1./s1
• InChIKey: BRCZIDIRSZOGSH-UQYNOCSOSA-N
• XLogP: 7.63
• TPSA: 86.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	991.61
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,1'S,7S,7'S)-9,9,9',9'-tetramethyl-2,2,2',2',6,6,6',6'-octakis-phenylspiro[8,10-dioxa-3,5-diaza-4λ5-phosphabicyclo[5.3.0]decane-4,4'-8,10-dioxa-5-aza-3-azonia-4λ5-phosphabicyclo[5.3.0]dec-3-ene] chloride?

The IUPAC name of (1S,1'S,7S,7'S)-9,9,9',9'-tetramethyl-2,2,2',2',6,6,6',6'-octakis-phenylspiro[8,10-dioxa-3,5-diaza-4λ5-phosphabicyclo[5.3.0]decane-4,4'-8,10-dioxa-5-aza-3-azonia-4λ5-phosphabicyclo[5.3.0]dec-3-ene] chloride (CID 139046847) is (1S,1'S,7S,7'S)-9,9,9',9'-tetramethyl-2,2,2',2',6,6,6',6'-octakis-phenylspiro[8,10-dioxa-3,5-diaza-4λ5-phosphabicyclo[5.3.0]decane-4,4'-8,10-dioxa-5-aza-3-azonia-4λ5-phosphabicyclo[5.3.0]dec-3-ene] chloride.

What is the SMILES notation for (1S,1'S,7S,7'S)-9,9,9',9'-tetramethyl-2,2,2',2',6,6,6',6'-octakis-phenylspiro[8,10-dioxa-3,5-diaza-4λ5-phosphabicyclo[5.3.0]decane-4,4'-8,10-dioxa-5-aza-3-azonia-4λ5-phosphabicyclo[5.3.0]dec-3-ene] chloride?

The canonical SMILES for (1S,1'S,7S,7'S)-9,9,9',9'-tetramethyl-2,2,2',2',6,6,6',6'-octakis-phenylspiro[8,10-dioxa-3,5-diaza-4λ5-phosphabicyclo[5.3.0]decane-4,4'-8,10-dioxa-5-aza-3-azonia-4λ5-phosphabicyclo[5.3.0]dec-3-ene] chloride is CC1(C)O[C@@H]2[C@@H](O1)C(c1ccccc1)(c1ccccc1)NP1(=[NH+]C(c3ccccc3)(c3ccccc3)[C@@H]3OC(C)(C)O[C@H]3C(c3ccccc3)(c3ccccc3)N1)NC2(c1ccccc1)c1ccccc1.[Cl-].

What is the InChIKey of (1S,1'S,7S,7'S)-9,9,9',9'-tetramethyl-2,2,2',2',6,6,6',6'-octakis-phenylspiro[8,10-dioxa-3,5-diaza-4λ5-phosphabicyclo[5.3.0]decane-4,4'-8,10-dioxa-5-aza-3-azonia-4λ5-phosphabicyclo[5.3.0]dec-3-ene] chloride?

The InChIKey is BRCZIDIRSZOGSH-UQYNOCSOSA-N. The full InChI is InChI=1S/C62H59N4O4P.ClH/c1-57(2)67-53-54(68-57)60(47-33-17-7-18-34-47,48-35-19-8-20-36-48)64-71(63-59(53,45-29-13-5-14-30-45)46-31-15-6-16-32-46)65-61(49-37-21-9-22-38-49,50-39-23-10-24-40-50)55-56(70-58(3,4)69-55)62(66-71,51-41-25-11-26-42-51)52-43-27-12-28-44-52;/h5-44,53-56H,1-4H3,(H3,63,64,65,66);1H/t53-,54-,55-,56-;/m1./s1.

What are the key properties of (1S,1'S,7S,7'S)-9,9,9',9'-tetramethyl-2,2,2',2',6,6,6',6'-octakis-phenylspiro[8,10-dioxa-3,5-diaza-4λ5-phosphabicyclo[5.3.0]decane-4,4'-8,10-dioxa-5-aza-3-azonia-4λ5-phosphabicyclo[5.3.0]dec-3-ene] chloride?

(1S,1'S,7S,7'S)-9,9,9',9'-tetramethyl-2,2,2',2',6,6,6',6'-octakis-phenylspiro[8,10-dioxa-3,5-diaza-4λ5-phosphabicyclo[5.3.0]decane-4,4'-8,10-dioxa-5-aza-3-azonia-4λ5-phosphabicyclo[5.3.0]dec-3-ene] chloride has a molecular weight of 991.61 g/mol, XLogP of 7.63, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,1'S,7S,7'S)-9,9,9',9'-tetramethyl-2,2,2',2',6,6,6',6'-octakis-phenylspiro[8,10-dioxa-3,5-diaza-4λ5-phosphabicyclo[5.3.0]decane-4,4'-8,10-dioxa-5-aza-3-azonia-4λ5-phosphabicyclo[5.3.0]dec-3-ene] chloride is sourced from PubChem (CID 139046847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).