2-[3-(7,7-dimethylbenzo[c]fluoren-5-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine

C46H40BN3O2 — CID 131746323

IUPAC2-[3-(7,7-dimethylbenzo[c]fluoren-5-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
SMILESCC1(C)c2ccccc2-c2c1cc(-c1cc(B3OC(C)(C)C(C)(C)O3)cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c1)c1ccccc21
InChIInChI=1S/C46H40BN3O2/c1-44(2)38-24-16-15-23-36(38)40-35-22-14-13-21-34(35)37(28-39(40)44)31-25-32(27-33(26-31)47-51-45(3,4)46(5,6)52-47)43-49-41(29-17-9-7-10-18-29)48-42(50-43)30-19-11-8-12-20-30/h7-28H,1-6H3
InChIKeyHRJAFBGUJUSXCV-UHFFFAOYSA-N
MW677.66 g/mol
LogP10.30
Rot. Bonds5

About 2-[3-(7,7-dimethylbenzo[c]fluoren-5-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine

2-[3-(7,7-dimethylbenzo[c]fluoren-5-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 131746323) has the molecular formula C46H40BN3O2 and a molecular weight of 677.66 g/mol. Its IUPAC name is 2-[3-(7,7-dimethylbenzo[c]fluoren-5-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[3-(7,7-dimethylbenzo[c]fluoren-5-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
PubChem CID131746323
Molecular FormulaC46H40BN3O2
Molecular Weight677.66 g/mol
Exact Mass677.32
IUPAC Name2-[3-(7,7-dimethylbenzo[c]fluoren-5-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
SMILESCC1(C)c2ccccc2-c2c1cc(-c1cc(B3OC(C)(C)C(C)(C)O3)cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c1)c1ccccc21
InChIInChI=1S/C46H40BN3O2/c1-44(2)38-24-16-15-23-36(38)40-35-22-14-13-21-34(35)37(28-39(40)44)31-25-32(27-33(26-31)47-51-45(3,4)46(5,6)52-47)43-49-41(29-17-9-7-10-18-29)48-42(50-43)30-19-11-8-12-20-30/h7-28H,1-6H3
InChIKeyHRJAFBGUJUSXCV-UHFFFAOYSA-N
XLogP10.30
TPSA57.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.66
LogP ≤ 510.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[3-(7,7-dimethylbenzo[c]fluoren-5-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(7,7-dimethylbenzo[c]fluoren-5-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 2-[3-(7,7-dimethylbenzo[c]fluoren-5-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine (CID 131746323) is 2-[3-(7,7-dimethylbenzo[c]fluoren-5-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2-[3-(7,7-dimethylbenzo[c]fluoren-5-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-[3-(7,7-dimethylbenzo[c]fluoren-5-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine is CC1(C)c2ccccc2-c2c1cc(-c1cc(B3OC(C)(C)C(C)(C)O3)cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c1)c1ccccc21.
What is the InChIKey of 2-[3-(7,7-dimethylbenzo[c]fluoren-5-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?
The InChIKey is HRJAFBGUJUSXCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H40BN3O2/c1-44(2)38-24-16-15-23-36(38)40-35-22-14-13-21-34(35)37(28-39(40)44)31-25-32(27-33(26-31)47-51-45(3,4)46(5,6)52-47)43-49-41(29-17-9-7-10-18-29)48-42(50-43)30-19-11-8-12-20-30/h7-28H,1-6H3.
What are the key properties of 2-[3-(7,7-dimethylbenzo[c]fluoren-5-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?
2-[3-(7,7-dimethylbenzo[c]fluoren-5-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 677.66 g/mol, XLogP of 10.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(7,7-dimethylbenzo[c]fluoren-5-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 131746323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).