(4S,4'S,5S,5'S)-9,9'-dimethyl-4,4',5,5'-tetraphenyl-2,2'-spirobi[4,5,7,8-tetrahydro-3H-imidazo[2,1-d][1,3,5,2]triazaphosphepin-2-ium]

C36H40N8P+ — CID 102098718

About (4S,4'S,5S,5'S)-9,9'-dimethyl-4,4',5,5'-tetraphenyl-2,2'-spirobi[4,5,7,8-tetrahydro-3H-imidazo[2,1-d][1,3,5,2]triazaphosphepin-2-ium]

(4S,4'S,5S,5'S)-9,9'-dimethyl-4,4',5,5'-tetraphenyl-2,2'-spirobi[4,5,7,8-tetrahydro-3H-imidazo[2,1-d][1,3,5,2]triazaphosphepin-2-ium] (PubChem CID 102098718) has the molecular formula C36H40N8P+ and a molecular weight of 615.75 g/mol. Its IUPAC name is (4S,4'S,5S,5'S)-9,9'-dimethyl-4,4',5,5'-tetraphenyl-2,2'-spirobi[4,5,7,8-tetrahydro-3H-imidazo[2,1-d][1,3,5,2]triazaphosphepin-2-ium].

Molecular Properties

• Compound Name: (4S,4'S,5S,5'S)-9,9'-dimethyl-4,4',5,5'-tetraphenyl-2,2'-spirobi[4,5,7,8-tetrahydro-3H-imidazo[2,1-d][1,3,5,2]triazaphosphepin-2-ium]
• PubChem CID: 102098718
• Molecular Formula: C36H40N8P+
• Molecular Weight: 615.75 g/mol
• Exact Mass: 615.31
• IUPAC Name: (4S,4'S,5S,5'S)-9,9'-dimethyl-4,4',5,5'-tetraphenyl-2,2'-spirobi[4,5,7,8-tetrahydro-3H-imidazo[2,1-d][1,3,5,2]triazaphosphepin-2-ium]
• SMILES: CN1CCN2C1=N[P+]1(N=C3N(C)CCN3[C@@H](c3ccccc3)[C@H](c3ccccc3)N1)N[C@@H](c1ccccc1)[C@@H]2c1ccccc1
• InChI: InChI=1S/C36H40N8P/c1-41-23-25-43-33(29-19-11-5-12-20-29)31(27-15-7-3-8-16-27)37-45(39-35(41)43)38-32(28-17-9-4-10-18-28)34(30-21-13-6-14-22-30)44-26-24-42(2)36(44)40-45/h3-22,31-34,37-38H,23-26H2,1-2H3/q+1/t31-,32-,33-,34-,45?/m0/s1
• InChIKey: UZFSFZSMBSNMBY-MMNKWBABSA-N
• XLogP: 6.04
• TPSA: 61.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.75
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	2
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 (4S,4'S,5S,5'S)-9,9'-dimethyl-4,4',5,5'-tetraphenyl-2,2'-spirobi[4,5,7,8-tetrahydro-3H-imidazo[2,1-d][1,3,5,2]triazaphosphepin-2-ium]?

The IUPAC name of (4S,4'S,5S,5'S)-9,9'-dimethyl-4,4',5,5'-tetraphenyl-2,2'-spirobi[4,5,7,8-tetrahydro-3H-imidazo[2,1-d][1,3,5,2]triazaphosphepin-2-ium] (CID 102098718) is (4S,4'S,5S,5'S)-9,9'-dimethyl-4,4',5,5'-tetraphenyl-2,2'-spirobi[4,5,7,8-tetrahydro-3H-imidazo[2,1-d][1,3,5,2]triazaphosphepin-2-ium].

What is the SMILES notation for (4S,4'S,5S,5'S)-9,9'-dimethyl-4,4',5,5'-tetraphenyl-2,2'-spirobi[4,5,7,8-tetrahydro-3H-imidazo[2,1-d][1,3,5,2]triazaphosphepin-2-ium]?

The canonical SMILES for (4S,4'S,5S,5'S)-9,9'-dimethyl-4,4',5,5'-tetraphenyl-2,2'-spirobi[4,5,7,8-tetrahydro-3H-imidazo[2,1-d][1,3,5,2]triazaphosphepin-2-ium] is CN1CCN2C1=N[P+]1(N=C3N(C)CCN3[C@@H](c3ccccc3)[C@H](c3ccccc3)N1)N[C@@H](c1ccccc1)[C@@H]2c1ccccc1.

What is the InChIKey of (4S,4'S,5S,5'S)-9,9'-dimethyl-4,4',5,5'-tetraphenyl-2,2'-spirobi[4,5,7,8-tetrahydro-3H-imidazo[2,1-d][1,3,5,2]triazaphosphepin-2-ium]?

The InChIKey is UZFSFZSMBSNMBY-MMNKWBABSA-N. The full InChI is InChI=1S/C36H40N8P/c1-41-23-25-43-33(29-19-11-5-12-20-29)31(27-15-7-3-8-16-27)37-45(39-35(41)43)38-32(28-17-9-4-10-18-28)34(30-21-13-6-14-22-30)44-26-24-42(2)36(44)40-45/h3-22,31-34,37-38H,23-26H2,1-2H3/q+1/t31-,32-,33-,34-,45?/m0/s1.

What are the key properties of (4S,4'S,5S,5'S)-9,9'-dimethyl-4,4',5,5'-tetraphenyl-2,2'-spirobi[4,5,7,8-tetrahydro-3H-imidazo[2,1-d][1,3,5,2]triazaphosphepin-2-ium]?

(4S,4'S,5S,5'S)-9,9'-dimethyl-4,4',5,5'-tetraphenyl-2,2'-spirobi[4,5,7,8-tetrahydro-3H-imidazo[2,1-d][1,3,5,2]triazaphosphepin-2-ium] has a molecular weight of 615.75 g/mol, XLogP of 6.04, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4'S,5S,5'S)-9,9'-dimethyl-4,4',5,5'-tetraphenyl-2,2'-spirobi[4,5,7,8-tetrahydro-3H-imidazo[2,1-d][1,3,5,2]triazaphosphepin-2-ium] is sourced from PubChem (CID 102098718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).