5',5'-dimethyl-2'-phenylspiro[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]

C39H29NSi — CID 140878577

About 5',5'-dimethyl-2'-phenylspiro[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-2'-phenylspiro[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 140878577) has the molecular formula C39H29NSi and a molecular weight of 539.75 g/mol. Its IUPAC name is 5',5'-dimethyl-2'-phenylspiro[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-2'-phenylspiro[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: 140878577
• Molecular Formula: C39H29NSi
• Molecular Weight: 539.75 g/mol
• Exact Mass: 539.21
• IUPAC Name: 5',5'-dimethyl-2'-phenylspiro[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(-c3ccccc3)ccc21
• InChI: InChI=1S/C39H29NSi/c1-41(2)36-22-11-8-18-31(36)39(33-25-27(23-24-37(33)41)26-13-4-3-5-14-26)30-17-7-10-21-35(30)40-34-20-9-6-15-28(34)29-16-12-19-32(39)38(29)40/h3-25H,1-2H3
• InChIKey: PFXQRXZTZXAQFD-UHFFFAOYSA-N
• XLogP: 8.28
• TPSA: 4.93 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.75
LogP ≤ 5	8.28
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 5',5'-dimethyl-2'-phenylspiro[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-2'-phenylspiro[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 140878577) is 5',5'-dimethyl-2'-phenylspiro[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-2'-phenylspiro[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-2'-phenylspiro[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(-c3ccccc3)ccc21.

What is the InChIKey of 5',5'-dimethyl-2'-phenylspiro[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 PFXQRXZTZXAQFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H29NSi/c1-41(2)36-22-11-8-18-31(36)39(33-25-27(23-24-37(33)41)26-13-4-3-5-14-26)30-17-7-10-21-35(30)40-34-20-9-6-15-28(34)29-16-12-19-32(39)38(29)40/h3-25H,1-2H3.

What are the key properties of 5',5'-dimethyl-2'-phenylspiro[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-2'-phenylspiro[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 539.75 g/mol, XLogP of 8.28, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5',5'-dimethyl-2'-phenylspiro[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 140878577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).