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-phenanthren-2-yl-6-(3-phenylphenyl)-1,3,5-triazine

C49H33N3OSi — CID 167410338

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-phenanthren-2-yl-6-(3-phenylphenyl)-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-phenanthren-2-yl-6-(3-phenylphenyl)-1,3,5-triazine (PubChem CID 167410338) has the molecular formula C49H33N3OSi and a molecular weight of 707.91 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-phenanthren-2-yl-6-(3-phenylphenyl)-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-phenanthren-2-yl-6-(3-phenylphenyl)-1,3,5-triazine
• PubChem CID: 167410338
• Molecular Formula: C49H33N3OSi
• Molecular Weight: 707.91 g/mol
• Exact Mass: 707.24
• 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-phenanthren-2-yl-6-(3-phenylphenyl)-1,3,5-triazine
• SMILES: C[Si]1(C)c2ccccc2-c2c1cc(-c1nc(-c3cccc(-c4ccccc4)c3)nc(-c3ccc4c(ccc5ccccc54)c3)n1)c1c2oc2ccccc21
• InChI: InChI=1S/C49H33N3OSi/c1-54(2)42-22-11-9-20-39(42)45-43(54)29-40(44-38-19-8-10-21-41(38)53-46(44)45)49-51-47(34-17-12-16-32(27-34)30-13-4-3-5-14-30)50-48(52-49)35-25-26-37-33(28-35)24-23-31-15-6-7-18-36(31)37/h3-29H,1-2H3
• InChIKey: HVSMYIWWSLDANP-UHFFFAOYSA-N
• XLogP: 11.55
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.91
LogP ≤ 5	11.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 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-phenanthren-2-yl-6-(3-phenylphenyl)-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-phenanthren-2-yl-6-(3-phenylphenyl)-1,3,5-triazine (CID 167410338) 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-phenanthren-2-yl-6-(3-phenylphenyl)-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-phenanthren-2-yl-6-(3-phenylphenyl)-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-phenanthren-2-yl-6-(3-phenylphenyl)-1,3,5-triazine is C[Si]1(C)c2ccccc2-c2c1cc(-c1nc(-c3cccc(-c4ccccc4)c3)nc(-c3ccc4c(ccc5ccccc54)c3)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-phenanthren-2-yl-6-(3-phenylphenyl)-1,3,5-triazine?

The InChIKey is HVSMYIWWSLDANP-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H33N3OSi/c1-54(2)42-22-11-9-20-39(42)45-43(54)29-40(44-38-19-8-10-21-41(38)53-46(44)45)49-51-47(34-17-12-16-32(27-34)30-13-4-3-5-14-30)50-48(52-49)35-25-26-37-33(28-35)24-23-31-15-6-7-18-36(31)37/h3-29H,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-phenanthren-2-yl-6-(3-phenylphenyl)-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-phenanthren-2-yl-6-(3-phenylphenyl)-1,3,5-triazine has a molecular weight of 707.91 g/mol, XLogP of 11.55, 4 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-phenanthren-2-yl-6-(3-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 167410338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).