2-dibenzofuran-1-yl-4-(4,5,6,7,15,16,17,18-octadeuterio-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

C41H27N3O2Si — CID 167410308

IUPAC2-dibenzofuran-1-yl-4-(4,5,6,7,15,16,17,18-octadeuterio-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(cc(-c3nc(-c4ccccc4)nc(-c4cccc5oc6ccccc6c45)n3)c3c1oc1c([2H])c([2H])c([2H])c([2H])c13)[Si]2(C)C
InChIInChI=1S/C41H27N3O2Si/c1-47(2)33-22-11-8-17-27(33)37-34(47)23-29(36-26-16-7-10-20-31(26)46-38(36)37)41-43-39(24-13-4-3-5-14-24)42-40(44-41)28-18-12-21-32-35(28)25-15-6-9-19-30(25)45-32/h3-23H,1-2H3/i7D,8D,10D,11D,16D,17D,20D,22D
InChIKeyXHPSSSZGNJMEHS-BCFFVORSSA-N
MW629.82 g/mol
LogP9.47
Rot. Bonds3

About 2-dibenzofuran-1-yl-4-(4,5,6,7,15,16,17,18-octadeuterio-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-dibenzofuran-1-yl-4-(4,5,6,7,15,16,17,18-octadeuterio-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 167410308) has the molecular formula C41H27N3O2Si and a molecular weight of 629.82 g/mol. Its IUPAC name is 2-dibenzofuran-1-yl-4-(4,5,6,7,15,16,17,18-octadeuterio-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 Name2-dibenzofuran-1-yl-4-(4,5,6,7,15,16,17,18-octadeuterio-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 CID167410308
Molecular FormulaC41H27N3O2Si
Molecular Weight629.82 g/mol
Exact Mass629.24
IUPAC Name2-dibenzofuran-1-yl-4-(4,5,6,7,15,16,17,18-octadeuterio-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(cc(-c3nc(-c4ccccc4)nc(-c4cccc5oc6ccccc6c45)n3)c3c1oc1c([2H])c([2H])c([2H])c([2H])c13)[Si]2(C)C
InChIInChI=1S/C41H27N3O2Si/c1-47(2)33-22-11-8-17-27(33)37-34(47)23-29(36-26-16-7-10-20-31(26)46-38(36)37)41-43-39(24-13-4-3-5-14-24)42-40(44-41)28-18-12-21-32-35(28)25-15-6-9-19-30(25)45-32/h3-23H,1-2H3/i7D,8D,10D,11D,16D,17D,20D,22D
InChIKeyXHPSSSZGNJMEHS-BCFFVORSSA-N
XLogP9.47
TPSA64.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.82
LogP ≤ 59.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-dibenzofuran-1-yl-4-(4,5,6,7,15,16,17,18-octadeuterio-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 with MolForge

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Related Compounds

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-(3-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazine
CID 167410127
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
2-dibenzothiophen-1-yl-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-phenyl-1,3,5-triazine
CID 167410196
2-dibenzofuran-3-yl-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-(3-phenylphenyl)-1,3,5-triazine
CID 167410143
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
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-naphthalen-2-yl-6-(3-phenylphenyl)-1,3,5-triazine
CID 167410222
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-naphthalen-2-yl-6-(2-phenylphenyl)-1,3,5-triazine
CID 167410161
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
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
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-(4-naphthalen-2-ylphenyl)-6-(2-phenylphenyl)-1,3,5-triazine
CID 167410246
2-dibenzofuran-1-yl-4-(2,4,6,7,8,9-hexadeuterio-3-phenyldibenzofuran-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 177112863
2-dibenzofuran-1-yl-4-dibenzofuran-4-yl-6-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-1,3,5-triazine
CID 171057057

Frequently Asked Questions

What is the IUPAC name of 2-dibenzofuran-1-yl-4-(4,5,6,7,15,16,17,18-octadeuterio-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-dibenzofuran-1-yl-4-(4,5,6,7,15,16,17,18-octadeuterio-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 167410308) is 2-dibenzofuran-1-yl-4-(4,5,6,7,15,16,17,18-octadeuterio-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-dibenzofuran-1-yl-4-(4,5,6,7,15,16,17,18-octadeuterio-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-dibenzofuran-1-yl-4-(4,5,6,7,15,16,17,18-octadeuterio-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(cc(-c3nc(-c4ccccc4)nc(-c4cccc5oc6ccccc6c45)n3)c3c1oc1c([2H])c([2H])c([2H])c([2H])c13)[Si]2(C)C.
What is the InChIKey of 2-dibenzofuran-1-yl-4-(4,5,6,7,15,16,17,18-octadeuterio-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 XHPSSSZGNJMEHS-BCFFVORSSA-N. The full InChI is InChI=1S/C41H27N3O2Si/c1-47(2)33-22-11-8-17-27(33)37-34(47)23-29(36-26-16-7-10-20-31(26)46-38(36)37)41-43-39(24-13-4-3-5-14-24)42-40(44-41)28-18-12-21-32-35(28)25-15-6-9-19-30(25)45-32/h3-23H,1-2H3/i7D,8D,10D,11D,16D,17D,20D,22D.
What are the key properties of 2-dibenzofuran-1-yl-4-(4,5,6,7,15,16,17,18-octadeuterio-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-dibenzofuran-1-yl-4-(4,5,6,7,15,16,17,18-octadeuterio-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 629.82 g/mol, XLogP of 9.47, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dibenzofuran-1-yl-4-(4,5,6,7,15,16,17,18-octadeuterio-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 167410308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).