2-[4-(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-naphthalen-2-yl-1,3,5-triazin-2-yl]-9-phenylcarbazole

C51H34N4OSi — CID 167410324

About 2-[4-(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-naphthalen-2-yl-1,3,5-triazin-2-yl]-9-phenylcarbazole

2-[4-(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-naphthalen-2-yl-1,3,5-triazin-2-yl]-9-phenylcarbazole (PubChem CID 167410324) has the molecular formula C51H34N4OSi and a molecular weight of 746.95 g/mol. Its IUPAC name is 2-[4-(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-naphthalen-2-yl-1,3,5-triazin-2-yl]-9-phenylcarbazole.

Molecular Properties

• Compound Name: 2-[4-(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-naphthalen-2-yl-1,3,5-triazin-2-yl]-9-phenylcarbazole
• PubChem CID: 167410324
• Molecular Formula: C51H34N4OSi
• Molecular Weight: 746.95 g/mol
• Exact Mass: 746.25
• IUPAC Name: 2-[4-(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-naphthalen-2-yl-1,3,5-triazin-2-yl]-9-phenylcarbazole
• SMILES: C[Si]1(C)c2ccccc2-c2c1cc(-c1nc(-c3ccc4ccccc4c3)nc(-c3ccc4c5ccccc5n(-c5ccccc5)c4c3)n1)c1c2oc2ccccc21
• InChI: InChI=1S/C51H34N4OSi/c1-57(2)44-23-13-10-20-39(44)47-45(57)30-40(46-38-19-9-12-22-43(38)56-48(46)47)51-53-49(33-25-24-31-14-6-7-15-32(31)28-33)52-50(54-51)34-26-27-37-36-18-8-11-21-41(36)55(42(37)29-34)35-16-4-3-5-17-35/h3-30H,1-2H3
• InChIKey: SDCAGPSPHFIADL-UHFFFAOYSA-N
• XLogP: 11.83
• TPSA: 56.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.95
LogP ≤ 5	11.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(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-naphthalen-2-yl-1,3,5-triazin-2-yl]-9-phenylcarbazole?

The IUPAC name of 2-[4-(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-naphthalen-2-yl-1,3,5-triazin-2-yl]-9-phenylcarbazole (CID 167410324) is 2-[4-(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-naphthalen-2-yl-1,3,5-triazin-2-yl]-9-phenylcarbazole.

What is the SMILES notation for 2-[4-(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-naphthalen-2-yl-1,3,5-triazin-2-yl]-9-phenylcarbazole?

The canonical SMILES for 2-[4-(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-naphthalen-2-yl-1,3,5-triazin-2-yl]-9-phenylcarbazole is C[Si]1(C)c2ccccc2-c2c1cc(-c1nc(-c3ccc4ccccc4c3)nc(-c3ccc4c5ccccc5n(-c5ccccc5)c4c3)n1)c1c2oc2ccccc21.

What is the InChIKey of 2-[4-(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-naphthalen-2-yl-1,3,5-triazin-2-yl]-9-phenylcarbazole?

The InChIKey is SDCAGPSPHFIADL-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H34N4OSi/c1-57(2)44-23-13-10-20-39(44)47-45(57)30-40(46-38-19-9-12-22-43(38)56-48(46)47)51-53-49(33-25-24-31-14-6-7-15-32(31)28-33)52-50(54-51)34-26-27-37-36-18-8-11-21-41(36)55(42(37)29-34)35-16-4-3-5-17-35/h3-30H,1-2H3.

What are the key properties of 2-[4-(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-naphthalen-2-yl-1,3,5-triazin-2-yl]-9-phenylcarbazole?

2-[4-(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-naphthalen-2-yl-1,3,5-triazin-2-yl]-9-phenylcarbazole has a molecular weight of 746.95 g/mol, XLogP of 11.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(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-naphthalen-2-yl-1,3,5-triazin-2-yl]-9-phenylcarbazole is sourced from PubChem (CID 167410324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).