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

C37H35BN2O2 — CID 139271592

IUPAC4-(9,9-dimethylfluoren-2-yl)-6-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
SMILESCC1(C)c2ccccc2-c2ccc(-c3cc(-c4ccccc4)nc(-c4ccc(B5OC(C)(C)C(C)(C)O5)cc4)n3)cc21
InChIInChI=1S/C37H35BN2O2/c1-35(2)30-15-11-10-14-28(30)29-21-18-26(22-31(29)35)33-23-32(24-12-8-7-9-13-24)39-34(40-33)25-16-19-27(20-17-25)38-41-36(3,4)37(5,6)42-38/h7-23H,1-6H3
InChIKeyYTWGIKVXOQRVPA-UHFFFAOYSA-N
MW550.51 g/mol
LogP8.08
Rot. Bonds4

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

4-(9,9-dimethylfluoren-2-yl)-6-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine (PubChem CID 139271592) has the molecular formula C37H35BN2O2 and a molecular weight of 550.51 g/mol. Its IUPAC name is 4-(9,9-dimethylfluoren-2-yl)-6-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine.

Molecular Properties

Compound Name4-(9,9-dimethylfluoren-2-yl)-6-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
PubChem CID139271592
Molecular FormulaC37H35BN2O2
Molecular Weight550.51 g/mol
Exact Mass550.28
IUPAC Name4-(9,9-dimethylfluoren-2-yl)-6-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
SMILESCC1(C)c2ccccc2-c2ccc(-c3cc(-c4ccccc4)nc(-c4ccc(B5OC(C)(C)C(C)(C)O5)cc4)n3)cc21
InChIInChI=1S/C37H35BN2O2/c1-35(2)30-15-11-10-14-28(30)29-21-18-26(22-31(29)35)33-23-32(24-12-8-7-9-13-24)39-34(40-33)25-16-19-27(20-17-25)38-41-36(3,4)37(5,6)42-38/h7-23H,1-6H3
InChIKeyYTWGIKVXOQRVPA-UHFFFAOYSA-N
XLogP8.08
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.51
LogP ≤ 58.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-(9,9-dimethylfluoren-2-yl)-6-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine?
The IUPAC name of 4-(9,9-dimethylfluoren-2-yl)-6-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine (CID 139271592) is 4-(9,9-dimethylfluoren-2-yl)-6-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine.
What is the SMILES notation for 4-(9,9-dimethylfluoren-2-yl)-6-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine?
The canonical SMILES for 4-(9,9-dimethylfluoren-2-yl)-6-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine is CC1(C)c2ccccc2-c2ccc(-c3cc(-c4ccccc4)nc(-c4ccc(B5OC(C)(C)C(C)(C)O5)cc4)n3)cc21.
What is the InChIKey of 4-(9,9-dimethylfluoren-2-yl)-6-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine?
The InChIKey is YTWGIKVXOQRVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35BN2O2/c1-35(2)30-15-11-10-14-28(30)29-21-18-26(22-31(29)35)33-23-32(24-12-8-7-9-13-24)39-34(40-33)25-16-19-27(20-17-25)38-41-36(3,4)37(5,6)42-38/h7-23H,1-6H3.
What are the key properties of 4-(9,9-dimethylfluoren-2-yl)-6-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine?
4-(9,9-dimethylfluoren-2-yl)-6-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine has a molecular weight of 550.51 g/mol, XLogP of 8.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(9,9-dimethylfluoren-2-yl)-6-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine is sourced from PubChem (CID 139271592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).