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

C43H39BN2O2 — CID 140793169

IUPAC4-[3-(9,9-dimethylfluoren-2-yl)phenyl]-6-phenyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
SMILESCC1(C)c2ccccc2-c2ccc(-c3cccc(-c4cc(-c5ccccc5)nc(-c5cccc(B6OC(C)(C)C(C)(C)O6)c5)n4)c3)cc21
InChIInChI=1S/C43H39BN2O2/c1-41(2)36-21-11-10-20-34(36)35-23-22-30(26-37(35)41)29-16-12-17-31(24-29)39-27-38(28-14-8-7-9-15-28)45-40(46-39)32-18-13-19-33(25-32)44-47-42(3,4)43(5,6)48-44/h7-27H,1-6H3
InChIKeyFOWHEFRTCYKLPU-UHFFFAOYSA-N
MW626.61 g/mol
LogP9.75
Rot. Bonds5

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

4-[3-(9,9-dimethylfluoren-2-yl)phenyl]-6-phenyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine (PubChem CID 140793169) has the molecular formula C43H39BN2O2 and a molecular weight of 626.61 g/mol. Its IUPAC name is 4-[3-(9,9-dimethylfluoren-2-yl)phenyl]-6-phenyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine.

Molecular Properties

Compound Name4-[3-(9,9-dimethylfluoren-2-yl)phenyl]-6-phenyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
PubChem CID140793169
Molecular FormulaC43H39BN2O2
Molecular Weight626.61 g/mol
Exact Mass626.31
IUPAC Name4-[3-(9,9-dimethylfluoren-2-yl)phenyl]-6-phenyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
SMILESCC1(C)c2ccccc2-c2ccc(-c3cccc(-c4cc(-c5ccccc5)nc(-c5cccc(B6OC(C)(C)C(C)(C)O6)c5)n4)c3)cc21
InChIInChI=1S/C43H39BN2O2/c1-41(2)36-21-11-10-20-34(36)35-23-22-30(26-37(35)41)29-16-12-17-31(24-29)39-27-38(28-14-8-7-9-15-28)45-40(46-39)32-18-13-19-33(25-32)44-47-42(3,4)43(5,6)48-44/h7-27H,1-6H3
InChIKeyFOWHEFRTCYKLPU-UHFFFAOYSA-N
XLogP9.75
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.61
LogP ≤ 59.75
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-[3-(9,9-dimethylfluoren-2-yl)phenyl]-6-phenyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine?
The IUPAC name of 4-[3-(9,9-dimethylfluoren-2-yl)phenyl]-6-phenyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine (CID 140793169) is 4-[3-(9,9-dimethylfluoren-2-yl)phenyl]-6-phenyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine.
What is the SMILES notation for 4-[3-(9,9-dimethylfluoren-2-yl)phenyl]-6-phenyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine?
The canonical SMILES for 4-[3-(9,9-dimethylfluoren-2-yl)phenyl]-6-phenyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine is CC1(C)c2ccccc2-c2ccc(-c3cccc(-c4cc(-c5ccccc5)nc(-c5cccc(B6OC(C)(C)C(C)(C)O6)c5)n4)c3)cc21.
What is the InChIKey of 4-[3-(9,9-dimethylfluoren-2-yl)phenyl]-6-phenyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine?
The InChIKey is FOWHEFRTCYKLPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H39BN2O2/c1-41(2)36-21-11-10-20-34(36)35-23-22-30(26-37(35)41)29-16-12-17-31(24-29)39-27-38(28-14-8-7-9-15-28)45-40(46-39)32-18-13-19-33(25-32)44-47-42(3,4)43(5,6)48-44/h7-27H,1-6H3.
What are the key properties of 4-[3-(9,9-dimethylfluoren-2-yl)phenyl]-6-phenyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine?
4-[3-(9,9-dimethylfluoren-2-yl)phenyl]-6-phenyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine has a molecular weight of 626.61 g/mol, XLogP of 9.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(9,9-dimethylfluoren-2-yl)phenyl]-6-phenyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine is sourced from PubChem (CID 140793169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).