2-(4-naphthalen-2-ylphenyl)-4-(4,5,6,7,11,15,16,17,18-nonadeuterio-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)-6-phenyl-1,3,5-triazine

C45H31N3OSi — CID 167410256

About 2-(4-naphthalen-2-ylphenyl)-4-(4,5,6,7,11,15,16,17,18-nonadeuterio-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)-6-phenyl-1,3,5-triazine

2-(4-naphthalen-2-ylphenyl)-4-(4,5,6,7,11,15,16,17,18-nonadeuterio-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)-6-phenyl-1,3,5-triazine (PubChem CID 167410256) has the molecular formula C45H31N3OSi and a molecular weight of 666.90 g/mol. Its IUPAC name is 2-(4-naphthalen-2-ylphenyl)-4-(4,5,6,7,11,15,16,17,18-nonadeuterio-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)-6-phenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(4-naphthalen-2-ylphenyl)-4-(4,5,6,7,11,15,16,17,18-nonadeuterio-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)-6-phenyl-1,3,5-triazine
• PubChem CID: 167410256
• Molecular Formula: C45H31N3OSi
• Molecular Weight: 666.90 g/mol
• Exact Mass: 666.28
• IUPAC Name: 2-(4-naphthalen-2-ylphenyl)-4-(4,5,6,7,11,15,16,17,18-nonadeuterio-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)-6-phenyl-1,3,5-triazine
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])-c1c(c([2H])c(-c3nc(-c4ccccc4)nc(-c4ccc(-c5ccc6ccccc6c5)cc4)n3)c3c1oc1c([2H])c([2H])c([2H])c([2H])c13)[Si]2(C)C
• InChI: InChI=1S/C45H31N3OSi/c1-50(2)38-19-11-9-17-35(38)41-39(50)27-36(40-34-16-8-10-18-37(34)49-42(40)41)45-47-43(30-13-4-3-5-14-30)46-44(48-45)31-23-20-29(21-24-31)33-25-22-28-12-6-7-15-32(28)26-33/h3-27H,1-2H3/i8D,9D,10D,11D,16D,17D,18D,19D,27D
• InChIKey: QAOOWMPDUVHBDR-HYJZBJEZSA-N
• XLogP: 10.40
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.90
LogP ≤ 5	10.40
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-(4-naphthalen-2-ylphenyl)-4-(4,5,6,7,11,15,16,17,18-nonadeuterio-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)-6-phenyl-1,3,5-triazine?

The IUPAC name of 2-(4-naphthalen-2-ylphenyl)-4-(4,5,6,7,11,15,16,17,18-nonadeuterio-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)-6-phenyl-1,3,5-triazine (CID 167410256) is 2-(4-naphthalen-2-ylphenyl)-4-(4,5,6,7,11,15,16,17,18-nonadeuterio-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)-6-phenyl-1,3,5-triazine.

What is the SMILES notation for 2-(4-naphthalen-2-ylphenyl)-4-(4,5,6,7,11,15,16,17,18-nonadeuterio-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)-6-phenyl-1,3,5-triazine?

The canonical SMILES for 2-(4-naphthalen-2-ylphenyl)-4-(4,5,6,7,11,15,16,17,18-nonadeuterio-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)-6-phenyl-1,3,5-triazine is [2H]c1c([2H])c([2H])c2c(c1[2H])-c1c(c([2H])c(-c3nc(-c4ccccc4)nc(-c4ccc(-c5ccc6ccccc6c5)cc4)n3)c3c1oc1c([2H])c([2H])c([2H])c([2H])c13)[Si]2(C)C.

What is the InChIKey of 2-(4-naphthalen-2-ylphenyl)-4-(4,5,6,7,11,15,16,17,18-nonadeuterio-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)-6-phenyl-1,3,5-triazine?

The InChIKey is QAOOWMPDUVHBDR-HYJZBJEZSA-N. The full InChI is InChI=1S/C45H31N3OSi/c1-50(2)38-19-11-9-17-35(38)41-39(50)27-36(40-34-16-8-10-18-37(34)49-42(40)41)45-47-43(30-13-4-3-5-14-30)46-44(48-45)31-23-20-29(21-24-31)33-25-22-28-12-6-7-15-32(28)26-33/h3-27H,1-2H3/i8D,9D,10D,11D,16D,17D,18D,19D,27D.

What are the key properties of 2-(4-naphthalen-2-ylphenyl)-4-(4,5,6,7,11,15,16,17,18-nonadeuterio-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)-6-phenyl-1,3,5-triazine?

2-(4-naphthalen-2-ylphenyl)-4-(4,5,6,7,11,15,16,17,18-nonadeuterio-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)-6-phenyl-1,3,5-triazine has a molecular weight of 666.90 g/mol, XLogP of 10.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-naphthalen-2-ylphenyl)-4-(4,5,6,7,11,15,16,17,18-nonadeuterio-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)-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 167410256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).