4,6-bis(4-phenylphenyl)-2-[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexa-1,5-dien-1-yl]-1,2,3,4-tetrahydro-1,3,5-triazine

C45H44BN3O2 — CID 163952062

IUPAC4,6-bis(4-phenylphenyl)-2-[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexa-1,5-dien-1-yl]-1,2,3,4-tetrahydro-1,3,5-triazine
SMILESCC1(C)OB(c2cccc(C3C=CC(C4NC(c5ccc(-c6ccccc6)cc5)=NC(c5ccc(-c6ccccc6)cc5)N4)=CC3)c2)OC1(C)C
InChIInChI=1S/C45H44BN3O2/c1-44(2)45(3,4)51-46(50-44)40-17-11-16-39(30-40)35-22-28-38(29-23-35)43-48-41(36-24-18-33(19-25-36)31-12-7-5-8-13-31)47-42(49-43)37-26-20-34(21-27-37)32-14-9-6-10-15-32/h5-22,24-30,35,41,43,48H,23H2,1-4H3,(H,47,49)
InChIKeySAEKPZFEFAKGAU-UHFFFAOYSA-N
MW669.68 g/mol
LogP8.95
Rot. Bonds7

About 4,6-bis(4-phenylphenyl)-2-[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexa-1,5-dien-1-yl]-1,2,3,4-tetrahydro-1,3,5-triazine

4,6-bis(4-phenylphenyl)-2-[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexa-1,5-dien-1-yl]-1,2,3,4-tetrahydro-1,3,5-triazine (PubChem CID 163952062) has the molecular formula C45H44BN3O2 and a molecular weight of 669.68 g/mol. Its IUPAC name is 4,6-bis(4-phenylphenyl)-2-[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexa-1,5-dien-1-yl]-1,2,3,4-tetrahydro-1,3,5-triazine.

Molecular Properties

Compound Name4,6-bis(4-phenylphenyl)-2-[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexa-1,5-dien-1-yl]-1,2,3,4-tetrahydro-1,3,5-triazine
PubChem CID163952062
Molecular FormulaC45H44BN3O2
Molecular Weight669.68 g/mol
Exact Mass669.35
IUPAC Name4,6-bis(4-phenylphenyl)-2-[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexa-1,5-dien-1-yl]-1,2,3,4-tetrahydro-1,3,5-triazine
SMILESCC1(C)OB(c2cccc(C3C=CC(C4NC(c5ccc(-c6ccccc6)cc5)=NC(c5ccc(-c6ccccc6)cc5)N4)=CC3)c2)OC1(C)C
InChIInChI=1S/C45H44BN3O2/c1-44(2)45(3,4)51-46(50-44)40-17-11-16-39(30-40)35-22-28-38(29-23-35)43-48-41(36-24-18-33(19-25-36)31-12-7-5-8-13-31)47-42(49-43)37-26-20-34(21-27-37)32-14-9-6-10-15-32/h5-22,24-30,35,41,43,48H,23H2,1-4H3,(H,47,49)
InChIKeySAEKPZFEFAKGAU-UHFFFAOYSA-N
XLogP8.95
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.68
LogP ≤ 58.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4,6-bis(4-phenylphenyl)-2-[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexa-1,5-dien-1-yl]-1,2,3,4-tetrahydro-1,3,5-triazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,6-bis(4-phenylphenyl)-2-[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexa-1,5-dien-1-yl]-1,2,3,4-tetrahydro-1,3,5-triazine?
The IUPAC name of 4,6-bis(4-phenylphenyl)-2-[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexa-1,5-dien-1-yl]-1,2,3,4-tetrahydro-1,3,5-triazine (CID 163952062) is 4,6-bis(4-phenylphenyl)-2-[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexa-1,5-dien-1-yl]-1,2,3,4-tetrahydro-1,3,5-triazine.
What is the SMILES notation for 4,6-bis(4-phenylphenyl)-2-[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexa-1,5-dien-1-yl]-1,2,3,4-tetrahydro-1,3,5-triazine?
The canonical SMILES for 4,6-bis(4-phenylphenyl)-2-[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexa-1,5-dien-1-yl]-1,2,3,4-tetrahydro-1,3,5-triazine is CC1(C)OB(c2cccc(C3C=CC(C4NC(c5ccc(-c6ccccc6)cc5)=NC(c5ccc(-c6ccccc6)cc5)N4)=CC3)c2)OC1(C)C.
What is the InChIKey of 4,6-bis(4-phenylphenyl)-2-[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexa-1,5-dien-1-yl]-1,2,3,4-tetrahydro-1,3,5-triazine?
The InChIKey is SAEKPZFEFAKGAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H44BN3O2/c1-44(2)45(3,4)51-46(50-44)40-17-11-16-39(30-40)35-22-28-38(29-23-35)43-48-41(36-24-18-33(19-25-36)31-12-7-5-8-13-31)47-42(49-43)37-26-20-34(21-27-37)32-14-9-6-10-15-32/h5-22,24-30,35,41,43,48H,23H2,1-4H3,(H,47,49).
What are the key properties of 4,6-bis(4-phenylphenyl)-2-[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexa-1,5-dien-1-yl]-1,2,3,4-tetrahydro-1,3,5-triazine?
4,6-bis(4-phenylphenyl)-2-[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexa-1,5-dien-1-yl]-1,2,3,4-tetrahydro-1,3,5-triazine has a molecular weight of 669.68 g/mol, XLogP of 8.95, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis(4-phenylphenyl)-2-[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexa-1,5-dien-1-yl]-1,2,3,4-tetrahydro-1,3,5-triazine is sourced from PubChem (CID 163952062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).