5-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-2,8-dimethyl-10,10-diphenylbenzo[b][1,4]benzazasiline

C44H32N2Si — CID 140943866

About 5-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-2,8-dimethyl-10,10-diphenylbenzo[b][1,4]benzazasiline

5-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-2,8-dimethyl-10,10-diphenylbenzo[b][1,4]benzazasiline (PubChem CID 140943866) has the molecular formula C44H32N2Si and a molecular weight of 616.84 g/mol. Its IUPAC name is 5-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-2,8-dimethyl-10,10-diphenylbenzo[b][1,4]benzazasiline.

Molecular Properties

• Compound Name: 5-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-2,8-dimethyl-10,10-diphenylbenzo[b][1,4]benzazasiline
• PubChem CID: 140943866
• Molecular Formula: C44H32N2Si
• Molecular Weight: 616.84 g/mol
• Exact Mass: 616.23
• IUPAC Name: 5-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-2,8-dimethyl-10,10-diphenylbenzo[b][1,4]benzazasiline
• SMILES: Cc1ccc2c(c1)[Si](c1ccccc1)(c1ccccc1)c1cc(C)ccc1N2c1cc2c3ccccc3n3c4ccccc4c(c1)c23
• InChI: InChI=1S/C44H32N2Si/c1-29-21-23-40-42(25-29)47(32-13-5-3-6-14-32,33-15-7-4-8-16-33)43-26-30(2)22-24-41(43)45(40)31-27-36-34-17-9-11-19-38(34)46-39-20-12-10-18-35(39)37(28-31)44(36)46/h3-28H,1-2H3
• InChIKey: NVNOOAVPROBKHB-UHFFFAOYSA-N
• XLogP: 8.61
• TPSA: 7.65 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.84
LogP ≤ 5	8.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-2,8-dimethyl-10,10-diphenylbenzo[b][1,4]benzazasiline?

The IUPAC name of 5-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-2,8-dimethyl-10,10-diphenylbenzo[b][1,4]benzazasiline (CID 140943866) is 5-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-2,8-dimethyl-10,10-diphenylbenzo[b][1,4]benzazasiline.

What is the SMILES notation for 5-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-2,8-dimethyl-10,10-diphenylbenzo[b][1,4]benzazasiline?

The canonical SMILES for 5-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-2,8-dimethyl-10,10-diphenylbenzo[b][1,4]benzazasiline is Cc1ccc2c(c1)[Si](c1ccccc1)(c1ccccc1)c1cc(C)ccc1N2c1cc2c3ccccc3n3c4ccccc4c(c1)c23.

What is the InChIKey of 5-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-2,8-dimethyl-10,10-diphenylbenzo[b][1,4]benzazasiline?

The InChIKey is NVNOOAVPROBKHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H32N2Si/c1-29-21-23-40-42(25-29)47(32-13-5-3-6-14-32,33-15-7-4-8-16-33)43-26-30(2)22-24-41(43)45(40)31-27-36-34-17-9-11-19-38(34)46-39-20-12-10-18-35(39)37(28-31)44(36)46/h3-28H,1-2H3.

What are the key properties of 5-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-2,8-dimethyl-10,10-diphenylbenzo[b][1,4]benzazasiline?

5-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-2,8-dimethyl-10,10-diphenylbenzo[b][1,4]benzazasiline has a molecular weight of 616.84 g/mol, XLogP of 8.61, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-2,8-dimethyl-10,10-diphenylbenzo[b][1,4]benzazasiline is sourced from PubChem (CID 140943866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).