5',5'-dimethyl-4'-phenanthren-3-ylspiro[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]

C47H33NSi — CID 140878576

About 5',5'-dimethyl-4'-phenanthren-3-ylspiro[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]

5',5'-dimethyl-4'-phenanthren-3-ylspiro[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 140878576) has the molecular formula C47H33NSi and a molecular weight of 639.87 g/mol. Its IUPAC name is 5',5'-dimethyl-4'-phenanthren-3-ylspiro[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: 5',5'-dimethyl-4'-phenanthren-3-ylspiro[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: 140878576
• Molecular Formula: C47H33NSi
• Molecular Weight: 639.87 g/mol
• Exact Mass: 639.24
• IUPAC Name: 5',5'-dimethyl-4'-phenanthren-3-ylspiro[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)c2cccc(-c3ccc4ccc5ccccc5c4c3)c21
• InChI: InChI=1S/C47H33NSi/c1-49(2)44-24-10-7-19-39(44)47(38-18-6-9-23-43(38)48-42-22-8-5-15-35(42)36-17-12-20-40(47)45(36)48)41-21-11-16-34(46(41)49)32-28-27-31-26-25-30-13-3-4-14-33(30)37(31)29-32/h3-29H,1-2H3
• InChIKey: HPILZDXEWSVSFQ-UHFFFAOYSA-N
• XLogP: 10.59
• TPSA: 4.93 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.87
LogP ≤ 5	10.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5',5'-dimethyl-4'-phenanthren-3-ylspiro[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 5',5'-dimethyl-4'-phenanthren-3-ylspiro[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 140878576) is 5',5'-dimethyl-4'-phenanthren-3-ylspiro[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 5',5'-dimethyl-4'-phenanthren-3-ylspiro[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 5',5'-dimethyl-4'-phenanthren-3-ylspiro[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)c2cccc(-c3ccc4ccc5ccccc5c4c3)c21.

What is the InChIKey of 5',5'-dimethyl-4'-phenanthren-3-ylspiro[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 HPILZDXEWSVSFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H33NSi/c1-49(2)44-24-10-7-19-39(44)47(38-18-6-9-23-43(38)48-42-22-8-5-15-35(42)36-17-12-20-40(47)45(36)48)41-21-11-16-34(46(41)49)32-28-27-31-26-25-30-13-3-4-14-33(30)37(31)29-32/h3-29H,1-2H3.

What are the key properties of 5',5'-dimethyl-4'-phenanthren-3-ylspiro[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]?

5',5'-dimethyl-4'-phenanthren-3-ylspiro[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 639.87 g/mol, XLogP of 10.59, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5',5'-dimethyl-4'-phenanthren-3-ylspiro[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 140878576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).