5-bromo-2,3-dihydroinden-1-one;5-[4-(10-phenylanthracen-9-yl)phenyl]-2,3-dihydroinden-1-one;4,4,5,5-tetramethyl-2-[4-(10-phenylanthracen-9-yl)phenyl]-1,3,2-dioxaborolane

C76H60BBrO4 — CID 159508189

IUPAC5-bromo-2,3-dihydroinden-1-one;5-[4-(10-phenylanthracen-9-yl)phenyl]-2,3-dihydroinden-1-one;4,4,5,5-tetramethyl-2-[4-(10-phenylanthracen-9-yl)phenyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)cc2)OC1(C)C.O=C1CCc2cc(-c3ccc(-c4c5ccccc5c(-c5ccccc5)c5ccccc45)cc3)ccc21.O=C1CCc2cc(Br)ccc21
InChIInChI=1S/C35H24O.C32H29BO2.C9H7BrO/c36-33-21-19-27-22-26(18-20-28(27)33)23-14-16-25(17-15-23)35-31-12-6-4-10-29(31)34(24-8-2-1-3-9-24)30-11-5-7-13-32(30)35;1-31(2)32(3,4)35-33(34-31)24-20-18-23(19-21-24)30-27-16-10-8-14-25(27)29(22-12-6-5-7-13-22)26-15-9-11-17-28(26)30;10-7-2-3-8-6(5-7)1-4-9(8)11/h1-18,20,22H,19,21H2;5-21H,1-4H3;2-3,5H,1,4H2
InChIKeyMAGNAHDUSBMGJD-UHFFFAOYSA-N
MW1128.03 g/mol
LogP19.33
Rot. Bonds6

About 5-bromo-2,3-dihydroinden-1-one;5-[4-(10-phenylanthracen-9-yl)phenyl]-2,3-dihydroinden-1-one;4,4,5,5-tetramethyl-2-[4-(10-phenylanthracen-9-yl)phenyl]-1,3,2-dioxaborolane

5-bromo-2,3-dihydroinden-1-one;5-[4-(10-phenylanthracen-9-yl)phenyl]-2,3-dihydroinden-1-one;4,4,5,5-tetramethyl-2-[4-(10-phenylanthracen-9-yl)phenyl]-1,3,2-dioxaborolane (PubChem CID 159508189) has the molecular formula C76H60BBrO4 and a molecular weight of 1128.03 g/mol. Its IUPAC name is 5-bromo-2,3-dihydroinden-1-one;5-[4-(10-phenylanthracen-9-yl)phenyl]-2,3-dihydroinden-1-one;4,4,5,5-tetramethyl-2-[4-(10-phenylanthracen-9-yl)phenyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name5-bromo-2,3-dihydroinden-1-one;5-[4-(10-phenylanthracen-9-yl)phenyl]-2,3-dihydroinden-1-one;4,4,5,5-tetramethyl-2-[4-(10-phenylanthracen-9-yl)phenyl]-1,3,2-dioxaborolane
PubChem CID159508189
Molecular FormulaC76H60BBrO4
Molecular Weight1128.03 g/mol
Exact Mass1126.38
IUPAC Name5-bromo-2,3-dihydroinden-1-one;5-[4-(10-phenylanthracen-9-yl)phenyl]-2,3-dihydroinden-1-one;4,4,5,5-tetramethyl-2-[4-(10-phenylanthracen-9-yl)phenyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)cc2)OC1(C)C.O=C1CCc2cc(-c3ccc(-c4c5ccccc5c(-c5ccccc5)c5ccccc45)cc3)ccc21.O=C1CCc2cc(Br)ccc21
InChIInChI=1S/C35H24O.C32H29BO2.C9H7BrO/c36-33-21-19-27-22-26(18-20-28(27)33)23-14-16-25(17-15-23)35-31-12-6-4-10-29(31)34(24-8-2-1-3-9-24)30-11-5-7-13-32(30)35;1-31(2)32(3,4)35-33(34-31)24-20-18-23(19-21-24)30-27-16-10-8-14-25(27)29(22-12-6-5-7-13-22)26-15-9-11-17-28(26)30;10-7-2-3-8-6(5-7)1-4-9(8)11/h1-18,20,22H,19,21H2;5-21H,1-4H3;2-3,5H,1,4H2
InChIKeyMAGNAHDUSBMGJD-UHFFFAOYSA-N
XLogP19.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001128.03
LogP ≤ 519.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 5-bromo-2,3-dihydroinden-1-one;5-[4-(10-phenylanthracen-9-yl)phenyl]-2,3-dihydroinden-1-one;4,4,5,5-tetramethyl-2-[4-(10-phenylanthracen-9-yl)phenyl]-1,3,2-dioxaborolane with MolForge

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Related Compounds

2-[10-(4-phenylphenyl)anthracen-9-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 142353452
2-[9,10-bis(9,9-dimethylfluoren-2-yl)anthracen-2-yl]triphenylene;2-bromotriphenylene;4,4,5,5-tetramethyl-2-triphenylen-2-yl-1,3,2-dioxaborolane
CID 161045920
1-bromo-4-phenylbenzene;methane;4,4,5,5-tetramethyl-2-(4-phenylphenyl)-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;iodide
CID 158116304
2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
CID 171934806
5-bromo-2,3-dihydroinden-1-one
CID 161015201
N,N-bis(4-phenylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;2-bromo-6-naphthalen-1-ylnaphthalene;N-[4-(6-naphthalen-1-ylnaphthalen-2-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 157345966
9,10-dibromophenanthrene;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine;2-[4-[10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenanthren-9-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 160800923
2-(10-bromoanthracen-9-yl)dibenzofuran;2-[10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]dibenzofuran;4,4,5,5-tetramethyl-2-(4-naphthalen-2-ylphenyl)-1,3,2-dioxaborolane
CID 167675442
3-bromo-6-phenyl-9-(3-phenylphenyl)carbazole;3-phenyl-6-(9-phenylcarbazol-3-yl)-9-(3-phenylphenyl)carbazole;9-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
CID 158301935
4,4,5,5-tetramethyl-2-[7'-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]spiro[1,3-dihydroindene-2,9'-fluorene]-2'-yl]-1,3,2-dioxaborolane
CID 58174900
2-(4-bromophenyl)-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[4-[4-(4,5,6-triphenylpyrimidin-2-yl)phenyl]phenyl]-1,3,5-triazine;4,5,6-triphenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
CID 158138915
4,4,5,5-tetramethyl-2-[3-(4-phenylnaphthalen-1-yl)phenyl]-1,3,2-dioxaborolane
CID 162429693

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2,3-dihydroinden-1-one;5-[4-(10-phenylanthracen-9-yl)phenyl]-2,3-dihydroinden-1-one;4,4,5,5-tetramethyl-2-[4-(10-phenylanthracen-9-yl)phenyl]-1,3,2-dioxaborolane?
The IUPAC name of 5-bromo-2,3-dihydroinden-1-one;5-[4-(10-phenylanthracen-9-yl)phenyl]-2,3-dihydroinden-1-one;4,4,5,5-tetramethyl-2-[4-(10-phenylanthracen-9-yl)phenyl]-1,3,2-dioxaborolane (CID 159508189) is 5-bromo-2,3-dihydroinden-1-one;5-[4-(10-phenylanthracen-9-yl)phenyl]-2,3-dihydroinden-1-one;4,4,5,5-tetramethyl-2-[4-(10-phenylanthracen-9-yl)phenyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 5-bromo-2,3-dihydroinden-1-one;5-[4-(10-phenylanthracen-9-yl)phenyl]-2,3-dihydroinden-1-one;4,4,5,5-tetramethyl-2-[4-(10-phenylanthracen-9-yl)phenyl]-1,3,2-dioxaborolane?
The canonical SMILES for 5-bromo-2,3-dihydroinden-1-one;5-[4-(10-phenylanthracen-9-yl)phenyl]-2,3-dihydroinden-1-one;4,4,5,5-tetramethyl-2-[4-(10-phenylanthracen-9-yl)phenyl]-1,3,2-dioxaborolane is CC1(C)OB(c2ccc(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)cc2)OC1(C)C.O=C1CCc2cc(-c3ccc(-c4c5ccccc5c(-c5ccccc5)c5ccccc45)cc3)ccc21.O=C1CCc2cc(Br)ccc21.
What is the InChIKey of 5-bromo-2,3-dihydroinden-1-one;5-[4-(10-phenylanthracen-9-yl)phenyl]-2,3-dihydroinden-1-one;4,4,5,5-tetramethyl-2-[4-(10-phenylanthracen-9-yl)phenyl]-1,3,2-dioxaborolane?
The InChIKey is MAGNAHDUSBMGJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H24O.C32H29BO2.C9H7BrO/c36-33-21-19-27-22-26(18-20-28(27)33)23-14-16-25(17-15-23)35-31-12-6-4-10-29(31)34(24-8-2-1-3-9-24)30-11-5-7-13-32(30)35;1-31(2)32(3,4)35-33(34-31)24-20-18-23(19-21-24)30-27-16-10-8-14-25(27)29(22-12-6-5-7-13-22)26-15-9-11-17-28(26)30;10-7-2-3-8-6(5-7)1-4-9(8)11/h1-18,20,22H,19,21H2;5-21H,1-4H3;2-3,5H,1,4H2.
What are the key properties of 5-bromo-2,3-dihydroinden-1-one;5-[4-(10-phenylanthracen-9-yl)phenyl]-2,3-dihydroinden-1-one;4,4,5,5-tetramethyl-2-[4-(10-phenylanthracen-9-yl)phenyl]-1,3,2-dioxaborolane?
5-bromo-2,3-dihydroinden-1-one;5-[4-(10-phenylanthracen-9-yl)phenyl]-2,3-dihydroinden-1-one;4,4,5,5-tetramethyl-2-[4-(10-phenylanthracen-9-yl)phenyl]-1,3,2-dioxaborolane has a molecular weight of 1128.03 g/mol, XLogP of 19.33, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2,3-dihydroinden-1-one;5-[4-(10-phenylanthracen-9-yl)phenyl]-2,3-dihydroinden-1-one;4,4,5,5-tetramethyl-2-[4-(10-phenylanthracen-9-yl)phenyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 159508189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).