6-[2-ethyl-6-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-ol

C41H40BN3O3 — CID 169131659

IUPAC6-[2-ethyl-6-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-ol
SMILESCCc1cccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccccc4)cc3)n2)c1C1C=C(B2OC(C)(C)C(C)(C)O2)C=CC1O
InChIInChI=1S/C41H40BN3O3/c1-6-27-18-13-19-33(36(27)34-26-32(24-25-35(34)46)42-47-40(2,3)41(4,5)48-42)39-44-37(30-16-11-8-12-17-30)43-38(45-39)31-22-20-29(21-23-31)28-14-9-7-10-15-28/h7-26,34-35,46H,6H2,1-5H3
InChIKeyVXOGNFQJJLSJIV-UHFFFAOYSA-N
MW633.60 g/mol
LogP8.67
Rot. Bonds7

About 6-[2-ethyl-6-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-ol

6-[2-ethyl-6-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-ol (PubChem CID 169131659) has the molecular formula C41H40BN3O3 and a molecular weight of 633.60 g/mol. Its IUPAC name is 6-[2-ethyl-6-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name6-[2-ethyl-6-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-ol
PubChem CID169131659
Molecular FormulaC41H40BN3O3
Molecular Weight633.60 g/mol
Exact Mass633.32
IUPAC Name6-[2-ethyl-6-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-ol
SMILESCCc1cccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccccc4)cc3)n2)c1C1C=C(B2OC(C)(C)C(C)(C)O2)C=CC1O
InChIInChI=1S/C41H40BN3O3/c1-6-27-18-13-19-33(36(27)34-26-32(24-25-35(34)46)42-47-40(2,3)41(4,5)48-42)39-44-37(30-16-11-8-12-17-30)43-38(45-39)31-22-20-29(21-23-31)28-14-9-7-10-15-28/h7-26,34-35,46H,6H2,1-5H3
InChIKeyVXOGNFQJJLSJIV-UHFFFAOYSA-N
XLogP8.67
TPSA77.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.60
LogP ≤ 58.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-[2-ethyl-6-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-ol 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 6-[2-ethyl-6-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-ol?
The IUPAC name of 6-[2-ethyl-6-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-ol (CID 169131659) is 6-[2-ethyl-6-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-ol.
What is the SMILES notation for 6-[2-ethyl-6-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-ol?
The canonical SMILES for 6-[2-ethyl-6-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-ol is CCc1cccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccccc4)cc3)n2)c1C1C=C(B2OC(C)(C)C(C)(C)O2)C=CC1O.
What is the InChIKey of 6-[2-ethyl-6-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-ol?
The InChIKey is VXOGNFQJJLSJIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40BN3O3/c1-6-27-18-13-19-33(36(27)34-26-32(24-25-35(34)46)42-47-40(2,3)41(4,5)48-42)39-44-37(30-16-11-8-12-17-30)43-38(45-39)31-22-20-29(21-23-31)28-14-9-7-10-15-28/h7-26,34-35,46H,6H2,1-5H3.
What are the key properties of 6-[2-ethyl-6-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-ol?
6-[2-ethyl-6-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-ol has a molecular weight of 633.60 g/mol, XLogP of 8.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-ethyl-6-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 169131659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).