4-[3-(2-cyclohexa-1,3-dien-1-ylcyclohexa-1,5-dien-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,6-diphenyl-1,4-dihydro-1,3,5-triazine

C39H40BN3O2 — CID 163826307

IUPAC4-[3-(2-cyclohexa-1,3-dien-1-ylcyclohexa-1,5-dien-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,6-diphenyl-1,4-dihydro-1,3,5-triazine
SMILESCC1(C)OB(c2cc(C3=C(C4=CC=CCC4)CCC=C3)cc(C3N=C(c4ccccc4)NC(c4ccccc4)=N3)c2)OC1(C)C
InChIInChI=1S/C39H40BN3O2/c1-38(2)39(3,4)45-40(44-38)32-25-30(34-23-15-14-22-33(34)27-16-8-5-9-17-27)24-31(26-32)37-42-35(28-18-10-6-11-19-28)41-36(43-37)29-20-12-7-13-21-29/h5-8,10-13,15-16,18-21,23-26,37H,9,14,17,22H2,1-4H3,(H,41,42,43)
InChIKeyNZUCNARBYQXQAF-UHFFFAOYSA-N
MW593.58 g/mol
LogP7.86
Rot. Bonds6

About 4-[3-(2-cyclohexa-1,3-dien-1-ylcyclohexa-1,5-dien-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,6-diphenyl-1,4-dihydro-1,3,5-triazine

4-[3-(2-cyclohexa-1,3-dien-1-ylcyclohexa-1,5-dien-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,6-diphenyl-1,4-dihydro-1,3,5-triazine (PubChem CID 163826307) has the molecular formula C39H40BN3O2 and a molecular weight of 593.58 g/mol. Its IUPAC name is 4-[3-(2-cyclohexa-1,3-dien-1-ylcyclohexa-1,5-dien-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,6-diphenyl-1,4-dihydro-1,3,5-triazine.

Molecular Properties

Compound Name4-[3-(2-cyclohexa-1,3-dien-1-ylcyclohexa-1,5-dien-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,6-diphenyl-1,4-dihydro-1,3,5-triazine
PubChem CID163826307
Molecular FormulaC39H40BN3O2
Molecular Weight593.58 g/mol
Exact Mass593.32
IUPAC Name4-[3-(2-cyclohexa-1,3-dien-1-ylcyclohexa-1,5-dien-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,6-diphenyl-1,4-dihydro-1,3,5-triazine
SMILESCC1(C)OB(c2cc(C3=C(C4=CC=CCC4)CCC=C3)cc(C3N=C(c4ccccc4)NC(c4ccccc4)=N3)c2)OC1(C)C
InChIInChI=1S/C39H40BN3O2/c1-38(2)39(3,4)45-40(44-38)32-25-30(34-23-15-14-22-33(34)27-16-8-5-9-17-27)24-31(26-32)37-42-35(28-18-10-6-11-19-28)41-36(43-37)29-20-12-7-13-21-29/h5-8,10-13,15-16,18-21,23-26,37H,9,14,17,22H2,1-4H3,(H,41,42,43)
InChIKeyNZUCNARBYQXQAF-UHFFFAOYSA-N
XLogP7.86
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.58
LogP ≤ 57.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[3-(2-cyclohexa-1,3-dien-1-ylcyclohexa-1,5-dien-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,6-diphenyl-1,4-dihydro-1,3,5-triazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-cyclohexa-1,3-dien-1-ylcyclohexa-1,5-dien-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,6-diphenyl-1,4-dihydro-1,3,5-triazine?
The IUPAC name of 4-[3-(2-cyclohexa-1,3-dien-1-ylcyclohexa-1,5-dien-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,6-diphenyl-1,4-dihydro-1,3,5-triazine (CID 163826307) is 4-[3-(2-cyclohexa-1,3-dien-1-ylcyclohexa-1,5-dien-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,6-diphenyl-1,4-dihydro-1,3,5-triazine.
What is the SMILES notation for 4-[3-(2-cyclohexa-1,3-dien-1-ylcyclohexa-1,5-dien-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,6-diphenyl-1,4-dihydro-1,3,5-triazine?
The canonical SMILES for 4-[3-(2-cyclohexa-1,3-dien-1-ylcyclohexa-1,5-dien-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,6-diphenyl-1,4-dihydro-1,3,5-triazine is CC1(C)OB(c2cc(C3=C(C4=CC=CCC4)CCC=C3)cc(C3N=C(c4ccccc4)NC(c4ccccc4)=N3)c2)OC1(C)C.
What is the InChIKey of 4-[3-(2-cyclohexa-1,3-dien-1-ylcyclohexa-1,5-dien-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,6-diphenyl-1,4-dihydro-1,3,5-triazine?
The InChIKey is NZUCNARBYQXQAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40BN3O2/c1-38(2)39(3,4)45-40(44-38)32-25-30(34-23-15-14-22-33(34)27-16-8-5-9-17-27)24-31(26-32)37-42-35(28-18-10-6-11-19-28)41-36(43-37)29-20-12-7-13-21-29/h5-8,10-13,15-16,18-21,23-26,37H,9,14,17,22H2,1-4H3,(H,41,42,43).
What are the key properties of 4-[3-(2-cyclohexa-1,3-dien-1-ylcyclohexa-1,5-dien-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,6-diphenyl-1,4-dihydro-1,3,5-triazine?
4-[3-(2-cyclohexa-1,3-dien-1-ylcyclohexa-1,5-dien-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,6-diphenyl-1,4-dihydro-1,3,5-triazine has a molecular weight of 593.58 g/mol, XLogP of 7.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-cyclohexa-1,3-dien-1-ylcyclohexa-1,5-dien-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,6-diphenyl-1,4-dihydro-1,3,5-triazine is sourced from PubChem (CID 163826307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).