9-[4-[3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-14-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

C57H43BFN5O2 — CID 174004942

About 9-[4-[3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-14-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

9-[4-[3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-14-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (PubChem CID 174004942) has the molecular formula C57H43BFN5O2 and a molecular weight of 859.81 g/mol. Its IUPAC name is 9-[4-[3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-14-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.

Molecular Properties

• Compound Name: 9-[4-[3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-14-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
• PubChem CID: 174004942
• Molecular Formula: C57H43BFN5O2
• Molecular Weight: 859.81 g/mol
• Exact Mass: 859.35
• IUPAC Name: 9-[4-[3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-14-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
• SMILES: CC1(C)OB(c2c(F)cccc2-c2nc(-c3ccc(-c4ccccc4)cc3)nc(-n3c4ccccc4c4c5c6ccccc6n(-c6ccc(-c7ccccc7)cc6)c5ccc43)n2)OC1(C)C
• InChI: InChI=1S/C57H43BFN5O2/c1-56(2)57(3,4)66-58(65-56)52-44(22-15-23-45(52)59)54-60-53(40-28-26-38(27-29-40)36-16-7-5-8-17-36)61-55(62-54)64-47-25-14-12-21-43(47)51-49(64)35-34-48-50(51)42-20-11-13-24-46(42)63(48)41-32-30-39(31-33-41)37-18-9-6-10-19-37/h5-35H,1-4H3
• InChIKey: UMIODQIJQZQEKP-UHFFFAOYSA-N
• XLogP: 13.17
• TPSA: 66.99 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	859.81
LogP ≤ 5	13.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[4-[3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-14-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

The IUPAC name of 9-[4-[3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-14-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (CID 174004942) is 9-[4-[3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-14-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.

What is the SMILES notation for 9-[4-[3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-14-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

The canonical SMILES for 9-[4-[3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-14-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is CC1(C)OB(c2c(F)cccc2-c2nc(-c3ccc(-c4ccccc4)cc3)nc(-n3c4ccccc4c4c5c6ccccc6n(-c6ccc(-c7ccccc7)cc6)c5ccc43)n2)OC1(C)C.

What is the InChIKey of 9-[4-[3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-14-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

The InChIKey is UMIODQIJQZQEKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H43BFN5O2/c1-56(2)57(3,4)66-58(65-56)52-44(22-15-23-45(52)59)54-60-53(40-28-26-38(27-29-40)36-16-7-5-8-17-36)61-55(62-54)64-47-25-14-12-21-43(47)51-49(64)35-34-48-50(51)42-20-11-13-24-46(42)63(48)41-32-30-39(31-33-41)37-18-9-6-10-19-37/h5-35H,1-4H3.

What are the key properties of 9-[4-[3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-14-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

9-[4-[3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-14-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene has a molecular weight of 859.81 g/mol, XLogP of 13.17, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-14-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is sourced from PubChem (CID 174004942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).