2'-(4-fluorophenyl)-5',5'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-benzo[b][1]benzosiline]

C39H28FNSi — CID 140878624

About 2'-(4-fluorophenyl)-5',5'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-benzo[b][1]benzosiline]

2'-(4-fluorophenyl)-5',5'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-benzo[b][1]benzosiline] (PubChem CID 140878624) has the molecular formula C39H28FNSi and a molecular weight of 557.74 g/mol. Its IUPAC name is 2'-(4-fluorophenyl)-5',5'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-benzo[b][1]benzosiline].

Molecular Properties

• Compound Name: 2'-(4-fluorophenyl)-5',5'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-benzo[b][1]benzosiline]
• PubChem CID: 140878624
• Molecular Formula: C39H28FNSi
• Molecular Weight: 557.74 g/mol
• Exact Mass: 557.20
• IUPAC Name: 2'-(4-fluorophenyl)-5',5'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-benzo[b][1]benzosiline]
• SMILES: C[Si]1(C)c2ccccc2C2(c3ccccc3-n3c4ccccc4c4cccc2c43)c2cc(-c3ccc(F)cc3)ccc21
• InChI: InChI=1S/C39H28FNSi/c1-42(2)36-17-8-5-13-31(36)39(33-24-26(20-23-37(33)42)25-18-21-27(40)22-19-25)30-12-4-7-16-35(30)41-34-15-6-3-10-28(34)29-11-9-14-32(39)38(29)41/h3-24H,1-2H3
• InChIKey: CHEKMEGZLQOBEQ-UHFFFAOYSA-N
• XLogP: 8.42
• TPSA: 4.93 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.74
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2'-(4-fluorophenyl)-5',5'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-benzo[b][1]benzosiline]?

The IUPAC name of 2'-(4-fluorophenyl)-5',5'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-benzo[b][1]benzosiline] (CID 140878624) is 2'-(4-fluorophenyl)-5',5'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-benzo[b][1]benzosiline].

What is the SMILES notation for 2'-(4-fluorophenyl)-5',5'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-benzo[b][1]benzosiline]?

The canonical SMILES for 2'-(4-fluorophenyl)-5',5'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-benzo[b][1]benzosiline] is C[Si]1(C)c2ccccc2C2(c3ccccc3-n3c4ccccc4c4cccc2c43)c2cc(-c3ccc(F)cc3)ccc21.

What is the InChIKey of 2'-(4-fluorophenyl)-5',5'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-benzo[b][1]benzosiline]?

The InChIKey is CHEKMEGZLQOBEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H28FNSi/c1-42(2)36-17-8-5-13-31(36)39(33-24-26(20-23-37(33)42)25-18-21-27(40)22-19-25)30-12-4-7-16-35(30)41-34-15-6-3-10-28(34)29-11-9-14-32(39)38(29)41/h3-24H,1-2H3.

What are the key properties of 2'-(4-fluorophenyl)-5',5'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-benzo[b][1]benzosiline]?

2'-(4-fluorophenyl)-5',5'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-benzo[b][1]benzosiline] has a molecular weight of 557.74 g/mol, XLogP of 8.42, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2'-(4-fluorophenyl)-5',5'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-benzo[b][1]benzosiline] is sourced from PubChem (CID 140878624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).