6-cyclohexa-1,5-dien-1-yl-2-phenyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2-dihydropyrimidine

C28H31BN2O2 — CID 147981190

IUPAC6-cyclohexa-1,5-dien-1-yl-2-phenyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2-dihydropyrimidine
SMILESCC1(C)OB(c2ccc(C3=NC(c4ccccc4)NC(C4=CCCC=C4)=C3)cc2)OC1(C)C
InChIInChI=1S/C28H31BN2O2/c1-27(2)28(3,4)33-29(32-27)23-17-15-21(16-18-23)25-19-24(20-11-7-5-8-12-20)30-26(31-25)22-13-9-6-10-14-22/h6-7,9-19,26,30H,5,8H2,1-4H3
InChIKeyYCNMMBULIGLSRR-UHFFFAOYSA-N
MW438.38 g/mol
LogP5.24
Rot. Bonds4

About 6-cyclohexa-1,5-dien-1-yl-2-phenyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2-dihydropyrimidine

6-cyclohexa-1,5-dien-1-yl-2-phenyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2-dihydropyrimidine (PubChem CID 147981190) has the molecular formula C28H31BN2O2 and a molecular weight of 438.38 g/mol. Its IUPAC name is 6-cyclohexa-1,5-dien-1-yl-2-phenyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2-dihydropyrimidine.

Molecular Properties

Compound Name6-cyclohexa-1,5-dien-1-yl-2-phenyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2-dihydropyrimidine
PubChem CID147981190
Molecular FormulaC28H31BN2O2
Molecular Weight438.38 g/mol
Exact Mass438.25
IUPAC Name6-cyclohexa-1,5-dien-1-yl-2-phenyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2-dihydropyrimidine
SMILESCC1(C)OB(c2ccc(C3=NC(c4ccccc4)NC(C4=CCCC=C4)=C3)cc2)OC1(C)C
InChIInChI=1S/C28H31BN2O2/c1-27(2)28(3,4)33-29(32-27)23-17-15-21(16-18-23)25-19-24(20-11-7-5-8-12-20)30-26(31-25)22-13-9-6-10-14-22/h6-7,9-19,26,30H,5,8H2,1-4H3
InChIKeyYCNMMBULIGLSRR-UHFFFAOYSA-N
XLogP5.24
TPSA42.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.38
LogP ≤ 55.24
H-Bond Donors ≤ 51
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 6-cyclohexa-1,5-dien-1-yl-2-phenyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2-dihydropyrimidine?
The IUPAC name of 6-cyclohexa-1,5-dien-1-yl-2-phenyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2-dihydropyrimidine (CID 147981190) is 6-cyclohexa-1,5-dien-1-yl-2-phenyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2-dihydropyrimidine.
What is the SMILES notation for 6-cyclohexa-1,5-dien-1-yl-2-phenyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2-dihydropyrimidine?
The canonical SMILES for 6-cyclohexa-1,5-dien-1-yl-2-phenyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2-dihydropyrimidine is CC1(C)OB(c2ccc(C3=NC(c4ccccc4)NC(C4=CCCC=C4)=C3)cc2)OC1(C)C.
What is the InChIKey of 6-cyclohexa-1,5-dien-1-yl-2-phenyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2-dihydropyrimidine?
The InChIKey is YCNMMBULIGLSRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31BN2O2/c1-27(2)28(3,4)33-29(32-27)23-17-15-21(16-18-23)25-19-24(20-11-7-5-8-12-20)30-26(31-25)22-13-9-6-10-14-22/h6-7,9-19,26,30H,5,8H2,1-4H3.
What are the key properties of 6-cyclohexa-1,5-dien-1-yl-2-phenyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2-dihydropyrimidine?
6-cyclohexa-1,5-dien-1-yl-2-phenyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2-dihydropyrimidine has a molecular weight of 438.38 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclohexa-1,5-dien-1-yl-2-phenyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2-dihydropyrimidine is sourced from PubChem (CID 147981190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).