2-(9,9-diphenylfluoren-4-yl)-4-phenyl-6-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3,5-triazine

C52H42BN3O2 — CID 140902001

IUPAC2-(9,9-diphenylfluoren-4-yl)-4-phenyl-6-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3,5-triazine
SMILESCC1(C)OB(c2ccc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5cccc6c5-c5ccccc5C6(c5ccccc5)c5ccccc5)n4)cc3)cc2)OC1(C)C
InChIInChI=1S/C52H42BN3O2/c1-50(2)51(3,4)58-53(57-50)41-33-31-36(32-34-41)35-27-29-38(30-28-35)48-54-47(37-17-8-5-9-18-37)55-49(56-48)43-24-16-26-45-46(43)42-23-14-15-25-44(42)52(45,39-19-10-6-11-20-39)40-21-12-7-13-22-40/h5-34H,1-4H3
InChIKeyXPMBTKYSWTYZBG-UHFFFAOYSA-N
MW751.74 g/mol
LogP11.20
Rot. Bonds7

About 2-(9,9-diphenylfluoren-4-yl)-4-phenyl-6-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3,5-triazine

2-(9,9-diphenylfluoren-4-yl)-4-phenyl-6-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3,5-triazine (PubChem CID 140902001) has the molecular formula C52H42BN3O2 and a molecular weight of 751.74 g/mol. Its IUPAC name is 2-(9,9-diphenylfluoren-4-yl)-4-phenyl-6-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3,5-triazine.

Molecular Properties

Compound Name2-(9,9-diphenylfluoren-4-yl)-4-phenyl-6-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3,5-triazine
PubChem CID140902001
Molecular FormulaC52H42BN3O2
Molecular Weight751.74 g/mol
Exact Mass751.34
IUPAC Name2-(9,9-diphenylfluoren-4-yl)-4-phenyl-6-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3,5-triazine
SMILESCC1(C)OB(c2ccc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5cccc6c5-c5ccccc5C6(c5ccccc5)c5ccccc5)n4)cc3)cc2)OC1(C)C
InChIInChI=1S/C52H42BN3O2/c1-50(2)51(3,4)58-53(57-50)41-33-31-36(32-34-41)35-27-29-38(30-28-35)48-54-47(37-17-8-5-9-18-37)55-49(56-48)43-24-16-26-45-46(43)42-23-14-15-25-44(42)52(45,39-19-10-6-11-20-39)40-21-12-7-13-22-40/h5-34H,1-4H3
InChIKeyXPMBTKYSWTYZBG-UHFFFAOYSA-N
XLogP11.20
TPSA57.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.74
LogP ≤ 511.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(9,9-diphenylfluoren-4-yl)-4-phenyl-6-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3,5-triazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(9,9-diphenylfluoren-4-yl)-4-phenyl-6-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3,5-triazine?
The IUPAC name of 2-(9,9-diphenylfluoren-4-yl)-4-phenyl-6-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3,5-triazine (CID 140902001) is 2-(9,9-diphenylfluoren-4-yl)-4-phenyl-6-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3,5-triazine.
What is the SMILES notation for 2-(9,9-diphenylfluoren-4-yl)-4-phenyl-6-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3,5-triazine?
The canonical SMILES for 2-(9,9-diphenylfluoren-4-yl)-4-phenyl-6-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3,5-triazine is CC1(C)OB(c2ccc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5cccc6c5-c5ccccc5C6(c5ccccc5)c5ccccc5)n4)cc3)cc2)OC1(C)C.
What is the InChIKey of 2-(9,9-diphenylfluoren-4-yl)-4-phenyl-6-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3,5-triazine?
The InChIKey is XPMBTKYSWTYZBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H42BN3O2/c1-50(2)51(3,4)58-53(57-50)41-33-31-36(32-34-41)35-27-29-38(30-28-35)48-54-47(37-17-8-5-9-18-37)55-49(56-48)43-24-16-26-45-46(43)42-23-14-15-25-44(42)52(45,39-19-10-6-11-20-39)40-21-12-7-13-22-40/h5-34H,1-4H3.
What are the key properties of 2-(9,9-diphenylfluoren-4-yl)-4-phenyl-6-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3,5-triazine?
2-(9,9-diphenylfluoren-4-yl)-4-phenyl-6-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3,5-triazine has a molecular weight of 751.74 g/mol, XLogP of 11.20, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9,9-diphenylfluoren-4-yl)-4-phenyl-6-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3,5-triazine is sourced from PubChem (CID 140902001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).