2'-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-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]

C56H38N4Si — CID 140878528

About 2'-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-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'-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-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 140878528) has the molecular formula C56H38N4Si and a molecular weight of 795.03 g/mol. Its IUPAC name is 2'-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-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'-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-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: 140878528
• Molecular Formula: C56H38N4Si
• Molecular Weight: 795.03 g/mol
• Exact Mass: 794.29
• IUPAC Name: 2'-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-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(-c3nc(-c4ccc5ccccc5c4)nc(-c4ccc5ccccc5c4)n3)ccc21
• InChI: InChI=1S/C56H38N4Si/c1-61(2)50-25-12-9-21-45(50)56(44-20-8-11-24-49(44)60-48-23-10-7-18-42(48)43-19-13-22-46(56)52(43)60)47-34-41(30-31-51(47)61)55-58-53(39-28-26-35-14-3-5-16-37(35)32-39)57-54(59-55)40-29-27-36-15-4-6-17-38(36)33-40/h3-34H,1-2H3
• InChIKey: DNMSDEDQVVEOBF-UHFFFAOYSA-N
• XLogP: 12.11
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.03
LogP ≤ 5	12.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2'-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-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'-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-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 140878528) is 2'-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-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'-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-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'-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-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(-c3nc(-c4ccc5ccccc5c4)nc(-c4ccc5ccccc5c4)n3)ccc21.

What is the InChIKey of 2'-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-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 DNMSDEDQVVEOBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H38N4Si/c1-61(2)50-25-12-9-21-45(50)56(44-20-8-11-24-49(44)60-48-23-10-7-18-42(48)43-19-13-22-46(56)52(43)60)47-34-41(30-31-51(47)61)55-58-53(39-28-26-35-14-3-5-16-37(35)32-39)57-54(59-55)40-29-27-36-15-4-6-17-38(36)33-40/h3-34H,1-2H3.

What are the key properties of 2'-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-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'-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-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 795.03 g/mol, XLogP of 12.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2'-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-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 140878528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).