6-(4,6-diphenyl-1,3,5-triazin-2-yl)-14,14-dimethyl-21-phenyl-10-thia-21λ5-phospha-14-silapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene 21-oxide

C41H30N3OPSSi — CID 153291950

IUPAC6-(4,6-diphenyl-1,3,5-triazin-2-yl)-14,14-dimethyl-21-phenyl-10-thia-21λ5-phospha-14-silapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene 21-oxide
SMILESC[Si]1(C)c2ccccc2P(=O)(c2ccccc2)c2cc3c(cc21)sc1ccc(-c2nc(-c4ccccc4)nc(-c4ccccc4)n2)cc13
InChIInChI=1S/C41H30N3OPSSi/c1-48(2)37-21-13-12-20-33(37)46(45,30-18-10-5-11-19-30)34-25-32-31-24-29(22-23-35(31)47-36(32)26-38(34)48)41-43-39(27-14-6-3-7-15-27)42-40(44-41)28-16-8-4-9-17-28/h3-26H,1-2H3
InChIKeyFUCFSQUMLALEBL-UHFFFAOYSA-N
MW671.84 g/mol
LogP8.02
Rot. Bonds4

About 6-(4,6-diphenyl-1,3,5-triazin-2-yl)-14,14-dimethyl-21-phenyl-10-thia-21λ5-phospha-14-silapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene 21-oxide

6-(4,6-diphenyl-1,3,5-triazin-2-yl)-14,14-dimethyl-21-phenyl-10-thia-21λ5-phospha-14-silapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene 21-oxide (PubChem CID 153291950) has the molecular formula C41H30N3OPSSi and a molecular weight of 671.84 g/mol. Its IUPAC name is 6-(4,6-diphenyl-1,3,5-triazin-2-yl)-14,14-dimethyl-21-phenyl-10-thia-21λ5-phospha-14-silapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene 21-oxide.

Molecular Properties

Compound Name6-(4,6-diphenyl-1,3,5-triazin-2-yl)-14,14-dimethyl-21-phenyl-10-thia-21λ5-phospha-14-silapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene 21-oxide
PubChem CID153291950
Molecular FormulaC41H30N3OPSSi
Molecular Weight671.84 g/mol
Exact Mass671.16
IUPAC Name6-(4,6-diphenyl-1,3,5-triazin-2-yl)-14,14-dimethyl-21-phenyl-10-thia-21λ5-phospha-14-silapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene 21-oxide
SMILESC[Si]1(C)c2ccccc2P(=O)(c2ccccc2)c2cc3c(cc21)sc1ccc(-c2nc(-c4ccccc4)nc(-c4ccccc4)n2)cc13
InChIInChI=1S/C41H30N3OPSSi/c1-48(2)37-21-13-12-20-33(37)46(45,30-18-10-5-11-19-30)34-25-32-31-24-29(22-23-35(31)47-36(32)26-38(34)48)41-43-39(27-14-6-3-7-15-27)42-40(44-41)28-16-8-4-9-17-28/h3-26H,1-2H3
InChIKeyFUCFSQUMLALEBL-UHFFFAOYSA-N
XLogP8.02
TPSA55.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.84
LogP ≤ 58.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-(4,6-diphenyl-1,3,5-triazin-2-yl)-14,14-dimethyl-21-phenyl-10-thia-21λ5-phospha-14-silapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene 21-oxide with MolForge

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Related Compounds

6-(4,6-diphenyl-1,3,5-triazin-2-yl)-14,14-dimethyl-21-phenyl-10-thia-21λ5-phosphapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene 21-oxide
CID 153292089
18-(4,6-diphenyl-1,3,5-triazin-2-yl)-10,10,14,14-tetramethyl-21-phenyl-21λ5-phospha-14-silapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene 21-oxide
CID 153291843
2-dibenzothiophen-2-yl-4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-6-phenyl-1,3,5-triazine
CID 155050112
2,4-diphenyl-6-[8-[4-(4-phenylphenyl)phenyl]dibenzothiophen-3-yl]-1,3,5-triazine
CID 166952615
2,4-diphenyl-6-[7-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]-1,3,5-triazine
CID 155049982
2-dibenzothiophen-2-yl-4-phenyl-6-(7-phenyldibenzothiophen-3-yl)-1,3,5-triazine
CID 171597129
2-(7-dibenzothiophen-2-yldibenzothiophen-3-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 155377206
2,4-bis(3-dibenzothiophen-2-ylphenyl)-6-phenyl-1,3,5-triazine
CID 163871396
2,4-diphenyl-6-[8-[4-(4-triphenylen-2-ylphenyl)phenyl]dibenzothiophen-3-yl]-1,3,5-triazine
CID 149451405
2-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4-phenylquinazoline
CID 155328603
2-chloro-4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazine
CID 135379549
2-[8-(2-dibenzothiophen-3-ylphenyl)dibenzothiophen-3-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 170192267

Frequently Asked Questions

What is the IUPAC name of 6-(4,6-diphenyl-1,3,5-triazin-2-yl)-14,14-dimethyl-21-phenyl-10-thia-21λ5-phospha-14-silapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene 21-oxide?
The IUPAC name of 6-(4,6-diphenyl-1,3,5-triazin-2-yl)-14,14-dimethyl-21-phenyl-10-thia-21λ5-phospha-14-silapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene 21-oxide (CID 153291950) is 6-(4,6-diphenyl-1,3,5-triazin-2-yl)-14,14-dimethyl-21-phenyl-10-thia-21λ5-phospha-14-silapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene 21-oxide.
What is the SMILES notation for 6-(4,6-diphenyl-1,3,5-triazin-2-yl)-14,14-dimethyl-21-phenyl-10-thia-21λ5-phospha-14-silapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene 21-oxide?
The canonical SMILES for 6-(4,6-diphenyl-1,3,5-triazin-2-yl)-14,14-dimethyl-21-phenyl-10-thia-21λ5-phospha-14-silapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene 21-oxide is C[Si]1(C)c2ccccc2P(=O)(c2ccccc2)c2cc3c(cc21)sc1ccc(-c2nc(-c4ccccc4)nc(-c4ccccc4)n2)cc13.
What is the InChIKey of 6-(4,6-diphenyl-1,3,5-triazin-2-yl)-14,14-dimethyl-21-phenyl-10-thia-21λ5-phospha-14-silapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene 21-oxide?
The InChIKey is FUCFSQUMLALEBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H30N3OPSSi/c1-48(2)37-21-13-12-20-33(37)46(45,30-18-10-5-11-19-30)34-25-32-31-24-29(22-23-35(31)47-36(32)26-38(34)48)41-43-39(27-14-6-3-7-15-27)42-40(44-41)28-16-8-4-9-17-28/h3-26H,1-2H3.
What are the key properties of 6-(4,6-diphenyl-1,3,5-triazin-2-yl)-14,14-dimethyl-21-phenyl-10-thia-21λ5-phospha-14-silapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene 21-oxide?
6-(4,6-diphenyl-1,3,5-triazin-2-yl)-14,14-dimethyl-21-phenyl-10-thia-21λ5-phospha-14-silapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene 21-oxide has a molecular weight of 671.84 g/mol, XLogP of 8.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4,6-diphenyl-1,3,5-triazin-2-yl)-14,14-dimethyl-21-phenyl-10-thia-21λ5-phospha-14-silapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene 21-oxide is sourced from PubChem (CID 153291950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).