10',16'-bis(4-fluorophenyl)-13,13'-spirobi[13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene]

C56H38F2N+ — CID 101243212

About 10',16'-bis(4-fluorophenyl)-13,13'-spirobi[13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene]

10',16'-bis(4-fluorophenyl)-13,13'-spirobi[13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene] (PubChem CID 101243212) has the molecular formula C56H38F2N+ and a molecular weight of 762.92 g/mol. Its IUPAC name is 10',16'-bis(4-fluorophenyl)-13,13'-spirobi[13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene].

Molecular Properties

• Compound Name: 10',16'-bis(4-fluorophenyl)-13,13'-spirobi[13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene]
• PubChem CID: 101243212
• Molecular Formula: C56H38F2N+
• Molecular Weight: 762.92 g/mol
• Exact Mass: 762.30
• IUPAC Name: 10',16'-bis(4-fluorophenyl)-13,13'-spirobi[13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene]
• SMILES: Fc1ccc(-c2cc3ccccc3c3c2C[N+]2(Cc4ccc5ccccc5c4-c4c(ccc5ccccc45)C2)Cc2c(-c4ccc(F)cc4)cc4ccccc4c2-3)cc1
• InChI: InChI=1S/C56H38F2N/c57-43-25-21-37(22-26-43)49-29-39-11-3-7-15-47(39)55-51(49)33-59(34-52-50(38-23-27-44(58)28-24-38)30-40-12-4-8-16-48(40)56(52)55)31-41-19-17-35-9-1-5-13-45(35)53(41)54-42(32-59)20-18-36-10-2-6-14-46(36)54/h1-30H,31-34H2/q+1
• InChIKey: JXUUQKSDPBBYGE-UHFFFAOYSA-N
• XLogP: 14.79
• TPSA: 0.00 Ų
• Rotatable Bonds: 2
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.92
LogP ≤ 5	14.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10',16'-bis(4-fluorophenyl)-13,13'-spirobi[13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene]?

The IUPAC name of 10',16'-bis(4-fluorophenyl)-13,13'-spirobi[13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene] (CID 101243212) is 10',16'-bis(4-fluorophenyl)-13,13'-spirobi[13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene].

What is the SMILES notation for 10',16'-bis(4-fluorophenyl)-13,13'-spirobi[13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene]?

The canonical SMILES for 10',16'-bis(4-fluorophenyl)-13,13'-spirobi[13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene] is Fc1ccc(-c2cc3ccccc3c3c2C[N+]2(Cc4ccc5ccccc5c4-c4c(ccc5ccccc45)C2)Cc2c(-c4ccc(F)cc4)cc4ccccc4c2-3)cc1.

What is the InChIKey of 10',16'-bis(4-fluorophenyl)-13,13'-spirobi[13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene]?

The InChIKey is JXUUQKSDPBBYGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H38F2N/c57-43-25-21-37(22-26-43)49-29-39-11-3-7-15-47(39)55-51(49)33-59(34-52-50(38-23-27-44(58)28-24-38)30-40-12-4-8-16-48(40)56(52)55)31-41-19-17-35-9-1-5-13-45(35)53(41)54-42(32-59)20-18-36-10-2-6-14-46(36)54/h1-30H,31-34H2/q+1.

What are the key properties of 10',16'-bis(4-fluorophenyl)-13,13'-spirobi[13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene]?

10',16'-bis(4-fluorophenyl)-13,13'-spirobi[13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene] has a molecular weight of 762.92 g/mol, XLogP of 14.79, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 10',16'-bis(4-fluorophenyl)-13,13'-spirobi[13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene] is sourced from PubChem (CID 101243212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).