N-(5,5-dimethylbenzo[b][1]benzosilol-2-yl)-9,9-dimethyl-N-(3-naphthalen-1-ylphenyl)-20-thia-9-silapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-6-amine

C50H39NSSi2 — CID 168768948

About N-(5,5-dimethylbenzo[b][1]benzosilol-2-yl)-9,9-dimethyl-N-(3-naphthalen-1-ylphenyl)-20-thia-9-silapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-6-amine

N-(5,5-dimethylbenzo[b][1]benzosilol-2-yl)-9,9-dimethyl-N-(3-naphthalen-1-ylphenyl)-20-thia-9-silapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-6-amine (PubChem CID 168768948) has the molecular formula C50H39NSSi2 and a molecular weight of 742.11 g/mol. Its IUPAC name is N-(5,5-dimethylbenzo[b][1]benzosilol-2-yl)-9,9-dimethyl-N-(3-naphthalen-1-ylphenyl)-20-thia-9-silapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-6-amine.

Molecular Properties

• Compound Name: N-(5,5-dimethylbenzo[b][1]benzosilol-2-yl)-9,9-dimethyl-N-(3-naphthalen-1-ylphenyl)-20-thia-9-silapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-6-amine
• PubChem CID: 168768948
• Molecular Formula: C50H39NSSi2
• Molecular Weight: 742.11 g/mol
• Exact Mass: 741.23
• IUPAC Name: N-(5,5-dimethylbenzo[b][1]benzosilol-2-yl)-9,9-dimethyl-N-(3-naphthalen-1-ylphenyl)-20-thia-9-silapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-6-amine
• SMILES: C[Si]1(C)c2ccccc2-c2cc(N(c3cccc(-c4cccc5ccccc45)c3)c3ccc4c(c3)[Si](C)(C)c3ccc5c(sc6ccccc65)c3-4)ccc21
• InChI: InChI=1S/C50H39NSSi2/c1-53(2)45-22-10-8-19-40(45)43-30-35(24-27-46(43)53)51(34-16-11-15-33(29-34)38-20-12-14-32-13-5-6-17-37(32)38)36-23-25-42-48(31-36)54(3,4)47-28-26-41-39-18-7-9-21-44(39)52-50(41)49(42)47/h5-31H,1-4H3
• InChIKey: WLZIYOYROGZDNX-UHFFFAOYSA-N
• XLogP: 11.95
• TPSA: 3.24 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.11
LogP ≤ 5	11.95
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 N-(5,5-dimethylbenzo[b][1]benzosilol-2-yl)-9,9-dimethyl-N-(3-naphthalen-1-ylphenyl)-20-thia-9-silapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-6-amine?

The IUPAC name of N-(5,5-dimethylbenzo[b][1]benzosilol-2-yl)-9,9-dimethyl-N-(3-naphthalen-1-ylphenyl)-20-thia-9-silapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-6-amine (CID 168768948) is N-(5,5-dimethylbenzo[b][1]benzosilol-2-yl)-9,9-dimethyl-N-(3-naphthalen-1-ylphenyl)-20-thia-9-silapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-6-amine.

What is the SMILES notation for N-(5,5-dimethylbenzo[b][1]benzosilol-2-yl)-9,9-dimethyl-N-(3-naphthalen-1-ylphenyl)-20-thia-9-silapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-6-amine?

The canonical SMILES for N-(5,5-dimethylbenzo[b][1]benzosilol-2-yl)-9,9-dimethyl-N-(3-naphthalen-1-ylphenyl)-20-thia-9-silapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-6-amine is C[Si]1(C)c2ccccc2-c2cc(N(c3cccc(-c4cccc5ccccc45)c3)c3ccc4c(c3)[Si](C)(C)c3ccc5c(sc6ccccc65)c3-4)ccc21.

What is the InChIKey of N-(5,5-dimethylbenzo[b][1]benzosilol-2-yl)-9,9-dimethyl-N-(3-naphthalen-1-ylphenyl)-20-thia-9-silapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-6-amine?

The InChIKey is WLZIYOYROGZDNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H39NSSi2/c1-53(2)45-22-10-8-19-40(45)43-30-35(24-27-46(43)53)51(34-16-11-15-33(29-34)38-20-12-14-32-13-5-6-17-37(32)38)36-23-25-42-48(31-36)54(3,4)47-28-26-41-39-18-7-9-21-44(39)52-50(41)49(42)47/h5-31H,1-4H3.

What are the key properties of N-(5,5-dimethylbenzo[b][1]benzosilol-2-yl)-9,9-dimethyl-N-(3-naphthalen-1-ylphenyl)-20-thia-9-silapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-6-amine?

N-(5,5-dimethylbenzo[b][1]benzosilol-2-yl)-9,9-dimethyl-N-(3-naphthalen-1-ylphenyl)-20-thia-9-silapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-6-amine has a molecular weight of 742.11 g/mol, XLogP of 11.95, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5,5-dimethylbenzo[b][1]benzosilol-2-yl)-9,9-dimethyl-N-(3-naphthalen-1-ylphenyl)-20-thia-9-silapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-6-amine is sourced from PubChem (CID 168768948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).