2-[4,5,6,7,15,16,18,19,20,21-decadeuterio-9,9-bis(trideuteriomethyl)-24-oxa-9-silahexacyclo[11.11.0.02,10.03,8.014,23.017,22]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaen-12-yl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine

C45H31N3OSi — CID 167410211

About 2-[4,5,6,7,15,16,18,19,20,21-decadeuterio-9,9-bis(trideuteriomethyl)-24-oxa-9-silahexacyclo[11.11.0.02,10.03,8.014,23.017,22]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaen-12-yl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine

2-[4,5,6,7,15,16,18,19,20,21-decadeuterio-9,9-bis(trideuteriomethyl)-24-oxa-9-silahexacyclo[11.11.0.02,10.03,8.014,23.017,22]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaen-12-yl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine (PubChem CID 167410211) has the molecular formula C45H31N3OSi and a molecular weight of 673.95 g/mol. Its IUPAC name is 2-[4,5,6,7,15,16,18,19,20,21-decadeuterio-9,9-bis(trideuteriomethyl)-24-oxa-9-silahexacyclo[11.11.0.02,10.03,8.014,23.017,22]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaen-12-yl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[4,5,6,7,15,16,18,19,20,21-decadeuterio-9,9-bis(trideuteriomethyl)-24-oxa-9-silahexacyclo[11.11.0.02,10.03,8.014,23.017,22]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaen-12-yl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
• PubChem CID: 167410211
• Molecular Formula: C45H31N3OSi
• Molecular Weight: 673.95 g/mol
• Exact Mass: 673.32
• IUPAC Name: 2-[4,5,6,7,15,16,18,19,20,21-decadeuterio-9,9-bis(trideuteriomethyl)-24-oxa-9-silahexacyclo[11.11.0.02,10.03,8.014,23.017,22]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaen-12-yl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])-c1c(cc(-c3nc(-c4ccccc4)nc(-c4cccc(-c5ccccc5)c4)n3)c3c1oc1c4c([2H])c([2H])c([2H])c([2H])c4c([2H])c([2H])c13)[Si]2(C([2H])([2H])[2H])C([2H])([2H])[2H]
• InChI: InChI=1S/C45H31N3OSi/c1-50(2)37-23-12-11-22-34(37)40-38(50)27-36(39-35-25-24-29-16-9-10-21-33(29)41(35)49-42(39)40)45-47-43(30-17-7-4-8-18-30)46-44(48-45)32-20-13-19-31(26-32)28-14-5-3-6-15-28/h3-27H,1-2H3/i1D3,2D3,9D,10D,11D,12D,16D,21D,22D,23D,24D,25D
• InChIKey: NBTXSBXKTLRMRU-YCQKJHNISA-N
• XLogP: 10.40
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.95
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-[4,5,6,7,15,16,18,19,20,21-decadeuterio-9,9-bis(trideuteriomethyl)-24-oxa-9-silahexacyclo[11.11.0.02,10.03,8.014,23.017,22]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaen-12-yl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine?

The IUPAC name of 2-[4,5,6,7,15,16,18,19,20,21-decadeuterio-9,9-bis(trideuteriomethyl)-24-oxa-9-silahexacyclo[11.11.0.02,10.03,8.014,23.017,22]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaen-12-yl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine (CID 167410211) is 2-[4,5,6,7,15,16,18,19,20,21-decadeuterio-9,9-bis(trideuteriomethyl)-24-oxa-9-silahexacyclo[11.11.0.02,10.03,8.014,23.017,22]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaen-12-yl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine.

What is the SMILES notation for 2-[4,5,6,7,15,16,18,19,20,21-decadeuterio-9,9-bis(trideuteriomethyl)-24-oxa-9-silahexacyclo[11.11.0.02,10.03,8.014,23.017,22]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaen-12-yl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine?

The canonical SMILES for 2-[4,5,6,7,15,16,18,19,20,21-decadeuterio-9,9-bis(trideuteriomethyl)-24-oxa-9-silahexacyclo[11.11.0.02,10.03,8.014,23.017,22]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaen-12-yl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine is [2H]c1c([2H])c([2H])c2c(c1[2H])-c1c(cc(-c3nc(-c4ccccc4)nc(-c4cccc(-c5ccccc5)c4)n3)c3c1oc1c4c([2H])c([2H])c([2H])c([2H])c4c([2H])c([2H])c13)[Si]2(C([2H])([2H])[2H])C([2H])([2H])[2H].

What is the InChIKey of 2-[4,5,6,7,15,16,18,19,20,21-decadeuterio-9,9-bis(trideuteriomethyl)-24-oxa-9-silahexacyclo[11.11.0.02,10.03,8.014,23.017,22]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaen-12-yl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine?

The InChIKey is NBTXSBXKTLRMRU-YCQKJHNISA-N. The full InChI is InChI=1S/C45H31N3OSi/c1-50(2)37-23-12-11-22-34(37)40-38(50)27-36(39-35-25-24-29-16-9-10-21-33(29)41(35)49-42(39)40)45-47-43(30-17-7-4-8-18-30)46-44(48-45)32-20-13-19-31(26-32)28-14-5-3-6-15-28/h3-27H,1-2H3/i1D3,2D3,9D,10D,11D,12D,16D,21D,22D,23D,24D,25D.

What are the key properties of 2-[4,5,6,7,15,16,18,19,20,21-decadeuterio-9,9-bis(trideuteriomethyl)-24-oxa-9-silahexacyclo[11.11.0.02,10.03,8.014,23.017,22]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaen-12-yl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine?

2-[4,5,6,7,15,16,18,19,20,21-decadeuterio-9,9-bis(trideuteriomethyl)-24-oxa-9-silahexacyclo[11.11.0.02,10.03,8.014,23.017,22]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaen-12-yl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine has a molecular weight of 673.95 g/mol, XLogP of 10.40, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,5,6,7,15,16,18,19,20,21-decadeuterio-9,9-bis(trideuteriomethyl)-24-oxa-9-silahexacyclo[11.11.0.02,10.03,8.014,23.017,22]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaen-12-yl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 167410211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).