2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine;2-[3-(21,21-diphenyl-21-silapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-(21,21-diphenyl-21-silapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C112H82BBrN6O2Si2 — CID 158406431

About 2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine;2-[3-(21,21-diphenyl-21-silapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-(21,21-diphenyl-21-silapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine;2-[3-(21,21-diphenyl-21-silapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-(21,21-diphenyl-21-silapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 158406431) has the molecular formula C112H82BBrN6O2Si2 and a molecular weight of 1690.82 g/mol. Its IUPAC name is 2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine;2-[3-(21,21-diphenyl-21-silapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-(21,21-diphenyl-21-silapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine;2-[3-(21,21-diphenyl-21-silapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-(21,21-diphenyl-21-silapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• PubChem CID: 158406431
• Molecular Formula: C112H82BBrN6O2Si2
• Molecular Weight: 1690.82 g/mol
• Exact Mass: 1688.53
• IUPAC Name: 2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine;2-[3-(21,21-diphenyl-21-silapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-(21,21-diphenyl-21-silapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• SMILES: Brc1cccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1.CC1(C)OB(c2ccc3c(c2)[Si](c2ccccc2)(c2ccccc2)c2c-3c3ccccc3c3ccccc23)OC1(C)C.c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4ccc5c(c4)[Si](c4ccccc4)(c4ccccc4)c4c-5c5ccccc5c5ccccc45)c3)n2)cc1
• InChI: InChI=1S/C53H35N3Si.C38H33BO2Si.C21H14BrN3/c1-5-18-36(19-6-1)51-54-52(37-20-7-2-8-21-37)56-53(55-51)40-23-17-22-38(34-40)39-32-33-47-48(35-39)57(41-24-9-3-10-25-41,42-26-11-4-12-27-42)50-46-31-16-14-29-44(46)43-28-13-15-30-45(43)49(47)50;1-37(2)38(3,4)41-39(40-37)26-23-24-33-34(25-26)42(27-15-7-5-8-16-27,28-17-9-6-10-18-28)36-32-22-14-12-20-30(32)29-19-11-13-21-31(29)35(33)36;22-18-13-7-12-17(14-18)21-24-19(15-8-3-1-4-9-15)23-20(25-21)16-10-5-2-6-11-16/h1-35H;5-25H,1-4H3;1-14H
• InChIKey: GYTHVTNKVWQYDS-UHFFFAOYSA-N
• XLogP: 21.49
• TPSA: 95.80 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1690.82
LogP ≤ 5	21.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine;2-[3-(21,21-diphenyl-21-silapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-(21,21-diphenyl-21-silapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The IUPAC name of 2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine;2-[3-(21,21-diphenyl-21-silapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-(21,21-diphenyl-21-silapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 158406431) is 2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine;2-[3-(21,21-diphenyl-21-silapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-(21,21-diphenyl-21-silapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

What is the SMILES notation for 2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine;2-[3-(21,21-diphenyl-21-silapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-(21,21-diphenyl-21-silapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The canonical SMILES for 2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine;2-[3-(21,21-diphenyl-21-silapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-(21,21-diphenyl-21-silapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is Brc1cccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1.CC1(C)OB(c2ccc3c(c2)[Si](c2ccccc2)(c2ccccc2)c2c-3c3ccccc3c3ccccc23)OC1(C)C.c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4ccc5c(c4)[Si](c4ccccc4)(c4ccccc4)c4c-5c5ccccc5c5ccccc45)c3)n2)cc1.

What is the InChIKey of 2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine;2-[3-(21,21-diphenyl-21-silapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-(21,21-diphenyl-21-silapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The InChIKey is GYTHVTNKVWQYDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H35N3Si.C38H33BO2Si.C21H14BrN3/c1-5-18-36(19-6-1)51-54-52(37-20-7-2-8-21-37)56-53(55-51)40-23-17-22-38(34-40)39-32-33-47-48(35-39)57(41-24-9-3-10-25-41,42-26-11-4-12-27-42)50-46-31-16-14-29-44(46)43-28-13-15-30-45(43)49(47)50;1-37(2)38(3,4)41-39(40-37)26-23-24-33-34(25-26)42(27-15-7-5-8-16-27,28-17-9-6-10-18-28)36-32-22-14-12-20-30(32)29-19-11-13-21-31(29)35(33)36;22-18-13-7-12-17(14-18)21-24-19(15-8-3-1-4-9-15)23-20(25-21)16-10-5-2-6-11-16/h1-35H;5-25H,1-4H3;1-14H.

What are the key properties of 2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine;2-[3-(21,21-diphenyl-21-silapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-(21,21-diphenyl-21-silapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine;2-[3-(21,21-diphenyl-21-silapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-(21,21-diphenyl-21-silapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 1690.82 g/mol, XLogP of 21.49, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine;2-[3-(21,21-diphenyl-21-silapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-(21,21-diphenyl-21-silapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 158406431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).