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

C50H45BN4O2 — CID 140838939

IUPAC2,4-bis(9,9-dimethylfluoren-3-yl)-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-1,3,5-triazine
SMILESCC1(C)c2ccccc2-c2cc(-c3nc(-c4ccc(-c5ccc(B6OC(C)(C)C(C)(C)O6)cc5)nc4)nc(-c4ccc5c(c4)-c4ccccc4C5(C)C)n3)ccc21
InChIInChI=1S/C50H45BN4O2/c1-47(2)39-15-11-9-13-35(39)37-27-31(19-24-41(37)47)44-53-45(32-20-25-42-38(28-32)36-14-10-12-16-40(36)48(42,3)4)55-46(54-44)33-21-26-43(52-29-33)30-17-22-34(23-18-30)51-56-49(5,6)50(7,8)57-51/h9-29H,1-8H3
InChIKeyYRYABEGAGQHYML-UHFFFAOYSA-N
MW744.75 g/mol
LogP10.85
Rot. Bonds5

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

2,4-bis(9,9-dimethylfluoren-3-yl)-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-1,3,5-triazine (PubChem CID 140838939) has the molecular formula C50H45BN4O2 and a molecular weight of 744.75 g/mol. Its IUPAC name is 2,4-bis(9,9-dimethylfluoren-3-yl)-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-1,3,5-triazine.

Molecular Properties

Compound Name2,4-bis(9,9-dimethylfluoren-3-yl)-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-1,3,5-triazine
PubChem CID140838939
Molecular FormulaC50H45BN4O2
Molecular Weight744.75 g/mol
Exact Mass744.36
IUPAC Name2,4-bis(9,9-dimethylfluoren-3-yl)-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-1,3,5-triazine
SMILESCC1(C)c2ccccc2-c2cc(-c3nc(-c4ccc(-c5ccc(B6OC(C)(C)C(C)(C)O6)cc5)nc4)nc(-c4ccc5c(c4)-c4ccccc4C5(C)C)n3)ccc21
InChIInChI=1S/C50H45BN4O2/c1-47(2)39-15-11-9-13-35(39)37-27-31(19-24-41(37)47)44-53-45(32-20-25-42-38(28-32)36-14-10-12-16-40(36)48(42,3)4)55-46(54-44)33-21-26-43(52-29-33)30-17-22-34(23-18-30)51-56-49(5,6)50(7,8)57-51/h9-29H,1-8H3
InChIKeyYRYABEGAGQHYML-UHFFFAOYSA-N
XLogP10.85
TPSA70.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.75
LogP ≤ 510.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(9,9-dimethylfluoren-3-yl)-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-1,3,5-triazine?
The IUPAC name of 2,4-bis(9,9-dimethylfluoren-3-yl)-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-1,3,5-triazine (CID 140838939) is 2,4-bis(9,9-dimethylfluoren-3-yl)-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-1,3,5-triazine.
What is the SMILES notation for 2,4-bis(9,9-dimethylfluoren-3-yl)-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-1,3,5-triazine?
The canonical SMILES for 2,4-bis(9,9-dimethylfluoren-3-yl)-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-1,3,5-triazine is CC1(C)c2ccccc2-c2cc(-c3nc(-c4ccc(-c5ccc(B6OC(C)(C)C(C)(C)O6)cc5)nc4)nc(-c4ccc5c(c4)-c4ccccc4C5(C)C)n3)ccc21.
What is the InChIKey of 2,4-bis(9,9-dimethylfluoren-3-yl)-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-1,3,5-triazine?
The InChIKey is YRYABEGAGQHYML-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H45BN4O2/c1-47(2)39-15-11-9-13-35(39)37-27-31(19-24-41(37)47)44-53-45(32-20-25-42-38(28-32)36-14-10-12-16-40(36)48(42,3)4)55-46(54-44)33-21-26-43(52-29-33)30-17-22-34(23-18-30)51-56-49(5,6)50(7,8)57-51/h9-29H,1-8H3.
What are the key properties of 2,4-bis(9,9-dimethylfluoren-3-yl)-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-1,3,5-triazine?
2,4-bis(9,9-dimethylfluoren-3-yl)-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-1,3,5-triazine has a molecular weight of 744.75 g/mol, XLogP of 10.85, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(9,9-dimethylfluoren-3-yl)-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-1,3,5-triazine is sourced from PubChem (CID 140838939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).