2-(9,9-dimethyl-20-oxa-9-silapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-12-yl)-4,6-dinaphthalen-1-yl-1,3,5-triazine

C43H29N3OSi — CID 167410185

About 2-(9,9-dimethyl-20-oxa-9-silapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-12-yl)-4,6-dinaphthalen-1-yl-1,3,5-triazine

2-(9,9-dimethyl-20-oxa-9-silapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-12-yl)-4,6-dinaphthalen-1-yl-1,3,5-triazine (PubChem CID 167410185) has the molecular formula C43H29N3OSi and a molecular weight of 631.81 g/mol. Its IUPAC name is 2-(9,9-dimethyl-20-oxa-9-silapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-12-yl)-4,6-dinaphthalen-1-yl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(9,9-dimethyl-20-oxa-9-silapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-12-yl)-4,6-dinaphthalen-1-yl-1,3,5-triazine
• PubChem CID: 167410185
• Molecular Formula: C43H29N3OSi
• Molecular Weight: 631.81 g/mol
• Exact Mass: 631.21
• IUPAC Name: 2-(9,9-dimethyl-20-oxa-9-silapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-12-yl)-4,6-dinaphthalen-1-yl-1,3,5-triazine
• SMILES: C[Si]1(C)c2ccccc2-c2c1cc(-c1nc(-c3cccc4ccccc34)nc(-c3cccc4ccccc34)n1)c1c2oc2ccccc21
• InChI: InChI=1S/C43H29N3OSi/c1-48(2)36-24-10-8-20-33(36)39-37(48)25-34(38-32-19-7-9-23-35(32)47-40(38)39)43-45-41(30-21-11-15-26-13-3-5-17-28(26)30)44-42(46-43)31-22-12-16-27-14-4-6-18-29(27)31/h3-25H,1-2H3
• InChIKey: TYGISJIWSXJKLX-UHFFFAOYSA-N
• XLogP: 9.88
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.81
LogP ≤ 5	9.88
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-(9,9-dimethyl-20-oxa-9-silapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-12-yl)-4,6-dinaphthalen-1-yl-1,3,5-triazine?

The IUPAC name of 2-(9,9-dimethyl-20-oxa-9-silapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-12-yl)-4,6-dinaphthalen-1-yl-1,3,5-triazine (CID 167410185) is 2-(9,9-dimethyl-20-oxa-9-silapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-12-yl)-4,6-dinaphthalen-1-yl-1,3,5-triazine.

What is the SMILES notation for 2-(9,9-dimethyl-20-oxa-9-silapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-12-yl)-4,6-dinaphthalen-1-yl-1,3,5-triazine?

The canonical SMILES for 2-(9,9-dimethyl-20-oxa-9-silapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-12-yl)-4,6-dinaphthalen-1-yl-1,3,5-triazine is C[Si]1(C)c2ccccc2-c2c1cc(-c1nc(-c3cccc4ccccc34)nc(-c3cccc4ccccc34)n1)c1c2oc2ccccc21.

What is the InChIKey of 2-(9,9-dimethyl-20-oxa-9-silapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-12-yl)-4,6-dinaphthalen-1-yl-1,3,5-triazine?

The InChIKey is TYGISJIWSXJKLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H29N3OSi/c1-48(2)36-24-10-8-20-33(36)39-37(48)25-34(38-32-19-7-9-23-35(32)47-40(38)39)43-45-41(30-21-11-15-26-13-3-5-17-28(26)30)44-42(46-43)31-22-12-16-27-14-4-6-18-29(27)31/h3-25H,1-2H3.

What are the key properties of 2-(9,9-dimethyl-20-oxa-9-silapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-12-yl)-4,6-dinaphthalen-1-yl-1,3,5-triazine?

2-(9,9-dimethyl-20-oxa-9-silapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-12-yl)-4,6-dinaphthalen-1-yl-1,3,5-triazine has a molecular weight of 631.81 g/mol, XLogP of 9.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(9,9-dimethyl-20-oxa-9-silapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-12-yl)-4,6-dinaphthalen-1-yl-1,3,5-triazine is sourced from PubChem (CID 167410185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).