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

C36H34BN3O2 — CID 140796992

IUPAC2-(9,9-dimethylfluoren-3-yl)-4-phenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine
SMILESCC1(C)c2ccccc2-c2cc(-c3nc(-c4ccccc4)nc(-c4ccc(B5OC(C)(C)C(C)(C)O5)cc4)n3)ccc21
InChIInChI=1S/C36H34BN3O2/c1-34(2)29-15-11-10-14-27(29)28-22-25(18-21-30(28)34)33-39-31(23-12-8-7-9-13-23)38-32(40-33)24-16-19-26(20-17-24)37-41-35(3,4)36(5,6)42-37/h7-22H,1-6H3
InChIKeyAJYIRTCZJCOFLG-UHFFFAOYSA-N
MW551.50 g/mol
LogP7.48
Rot. Bonds4

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

2-(9,9-dimethylfluoren-3-yl)-4-phenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine (PubChem CID 140796992) has the molecular formula C36H34BN3O2 and a molecular weight of 551.50 g/mol. Its IUPAC name is 2-(9,9-dimethylfluoren-3-yl)-4-phenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine.

Molecular Properties

Compound Name2-(9,9-dimethylfluoren-3-yl)-4-phenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine
PubChem CID140796992
Molecular FormulaC36H34BN3O2
Molecular Weight551.50 g/mol
Exact Mass551.27
IUPAC Name2-(9,9-dimethylfluoren-3-yl)-4-phenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine
SMILESCC1(C)c2ccccc2-c2cc(-c3nc(-c4ccccc4)nc(-c4ccc(B5OC(C)(C)C(C)(C)O5)cc4)n3)ccc21
InChIInChI=1S/C36H34BN3O2/c1-34(2)29-15-11-10-14-27(29)28-22-25(18-21-30(28)34)33-39-31(23-12-8-7-9-13-23)38-32(40-33)24-16-19-26(20-17-24)37-41-35(3,4)36(5,6)42-37/h7-22H,1-6H3
InChIKeyAJYIRTCZJCOFLG-UHFFFAOYSA-N
XLogP7.48
TPSA57.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.50
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(9,9-dimethylfluoren-3-yl)-4-phenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine?
The IUPAC name of 2-(9,9-dimethylfluoren-3-yl)-4-phenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine (CID 140796992) is 2-(9,9-dimethylfluoren-3-yl)-4-phenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine.
What is the SMILES notation for 2-(9,9-dimethylfluoren-3-yl)-4-phenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine?
The canonical SMILES for 2-(9,9-dimethylfluoren-3-yl)-4-phenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine is CC1(C)c2ccccc2-c2cc(-c3nc(-c4ccccc4)nc(-c4ccc(B5OC(C)(C)C(C)(C)O5)cc4)n3)ccc21.
What is the InChIKey of 2-(9,9-dimethylfluoren-3-yl)-4-phenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine?
The InChIKey is AJYIRTCZJCOFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34BN3O2/c1-34(2)29-15-11-10-14-27(29)28-22-25(18-21-30(28)34)33-39-31(23-12-8-7-9-13-23)38-32(40-33)24-16-19-26(20-17-24)37-41-35(3,4)36(5,6)42-37/h7-22H,1-6H3.
What are the key properties of 2-(9,9-dimethylfluoren-3-yl)-4-phenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine?
2-(9,9-dimethylfluoren-3-yl)-4-phenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine has a molecular weight of 551.50 g/mol, XLogP of 7.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9,9-dimethylfluoren-3-yl)-4-phenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine is sourced from PubChem (CID 140796992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).