tetrabenzyl 1,1,1',1'-tetramethyl-3,3'-spirobi[2H-cyclopenta[b]phenazine]-7,7',8,8'-tetracarboxylate

C65H52N4O8 — CID 155072430

About tetrabenzyl 1,1,1',1'-tetramethyl-3,3'-spirobi[2H-cyclopenta[b]phenazine]-7,7',8,8'-tetracarboxylate

tetrabenzyl 1,1,1',1'-tetramethyl-3,3'-spirobi[2H-cyclopenta[b]phenazine]-7,7',8,8'-tetracarboxylate (PubChem CID 155072430) has the molecular formula C65H52N4O8 and a molecular weight of 1017.15 g/mol. Its IUPAC name is tetrabenzyl 1,1,1',1'-tetramethyl-3,3'-spirobi[2H-cyclopenta[b]phenazine]-7,7',8,8'-tetracarboxylate.

Molecular Properties

• Compound Name: tetrabenzyl 1,1,1',1'-tetramethyl-3,3'-spirobi[2H-cyclopenta[b]phenazine]-7,7',8,8'-tetracarboxylate
• PubChem CID: 155072430
• Molecular Formula: C65H52N4O8
• Molecular Weight: 1017.15 g/mol
• Exact Mass: 1016.38
• IUPAC Name: tetrabenzyl 1,1,1',1'-tetramethyl-3,3'-spirobi[2H-cyclopenta[b]phenazine]-7,7',8,8'-tetracarboxylate
• SMILES: CC1(C)CC2(CC(C)(C)c3cc4nc5cc(C(=O)OCc6ccccc6)c(C(=O)OCc6ccccc6)cc5nc4cc32)c2cc3nc4cc(C(=O)OCc5ccccc5)c(C(=O)OCc5ccccc5)cc4nc3cc21
• InChI: InChI=1S/C65H52N4O8/c1-63(2)37-65(49-31-57-55(29-47(49)63)66-51-25-43(59(70)74-33-39-17-9-5-10-18-39)45(27-53(51)68-57)61(72)76-35-41-21-13-7-14-22-41)38-64(3,4)48-30-56-58(32-50(48)65)69-54-28-46(62(73)77-36-42-23-15-8-16-24-42)44(26-52(54)67-56)60(71)75-34-40-19-11-6-12-20-40/h5-32H,33-38H2,1-4H3
• InChIKey: DQPQHQUOGCJXQP-UHFFFAOYSA-N
• XLogP: 12.96
• TPSA: 156.76 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1017.15
LogP ≤ 5	12.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tetrabenzyl 1,1,1',1'-tetramethyl-3,3'-spirobi[2H-cyclopenta[b]phenazine]-7,7',8,8'-tetracarboxylate?

The IUPAC name of tetrabenzyl 1,1,1',1'-tetramethyl-3,3'-spirobi[2H-cyclopenta[b]phenazine]-7,7',8,8'-tetracarboxylate (CID 155072430) is tetrabenzyl 1,1,1',1'-tetramethyl-3,3'-spirobi[2H-cyclopenta[b]phenazine]-7,7',8,8'-tetracarboxylate.

What is the SMILES notation for tetrabenzyl 1,1,1',1'-tetramethyl-3,3'-spirobi[2H-cyclopenta[b]phenazine]-7,7',8,8'-tetracarboxylate?

The canonical SMILES for tetrabenzyl 1,1,1',1'-tetramethyl-3,3'-spirobi[2H-cyclopenta[b]phenazine]-7,7',8,8'-tetracarboxylate is CC1(C)CC2(CC(C)(C)c3cc4nc5cc(C(=O)OCc6ccccc6)c(C(=O)OCc6ccccc6)cc5nc4cc32)c2cc3nc4cc(C(=O)OCc5ccccc5)c(C(=O)OCc5ccccc5)cc4nc3cc21.

What is the InChIKey of tetrabenzyl 1,1,1',1'-tetramethyl-3,3'-spirobi[2H-cyclopenta[b]phenazine]-7,7',8,8'-tetracarboxylate?

The InChIKey is DQPQHQUOGCJXQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H52N4O8/c1-63(2)37-65(49-31-57-55(29-47(49)63)66-51-25-43(59(70)74-33-39-17-9-5-10-18-39)45(27-53(51)68-57)61(72)76-35-41-21-13-7-14-22-41)38-64(3,4)48-30-56-58(32-50(48)65)69-54-28-46(62(73)77-36-42-23-15-8-16-24-42)44(26-52(54)67-56)60(71)75-34-40-19-11-6-12-20-40/h5-32H,33-38H2,1-4H3.

What are the key properties of tetrabenzyl 1,1,1',1'-tetramethyl-3,3'-spirobi[2H-cyclopenta[b]phenazine]-7,7',8,8'-tetracarboxylate?

tetrabenzyl 1,1,1',1'-tetramethyl-3,3'-spirobi[2H-cyclopenta[b]phenazine]-7,7',8,8'-tetracarboxylate has a molecular weight of 1017.15 g/mol, XLogP of 12.96, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tetrabenzyl 1,1,1',1'-tetramethyl-3,3'-spirobi[2H-cyclopenta[b]phenazine]-7,7',8,8'-tetracarboxylate is sourced from PubChem (CID 155072430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).