9-bromo-10-phenylanthracene;1-[4-(10-phenylanthracen-9-yl)phenyl]indazole;1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indazole

C72H56BBrN4O2 — CID 159015320

IUPAC9-bromo-10-phenylanthracene;1-[4-(10-phenylanthracen-9-yl)phenyl]indazole;1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indazole
SMILESBrc1c2ccccc2c(-c2ccccc2)c2ccccc12.CC1(C)OB(c2ccc(-n3ncc4ccccc43)cc2)OC1(C)C.c1ccc(-c2c3ccccc3c(-c3ccc(-n4ncc5ccccc54)cc3)c3ccccc23)cc1
InChIInChI=1S/C33H22N2.C20H13Br.C19H21BN2O2/c1-2-10-23(11-3-1)32-27-13-5-7-15-29(27)33(30-16-8-6-14-28(30)32)24-18-20-26(21-19-24)35-31-17-9-4-12-25(31)22-34-35;21-20-17-12-6-4-10-15(17)19(14-8-2-1-3-9-14)16-11-5-7-13-18(16)20;1-18(2)19(3,4)24-20(23-18)15-9-11-16(12-10-15)22-17-8-6-5-7-14(17)13-21-22/h1-22H;1-13H;5-13H,1-4H3
InChIKeyJSZYKYNXHCXFGQ-UHFFFAOYSA-N
MW1099.98 g/mol
LogP18.41
Rot. Bonds6

About 9-bromo-10-phenylanthracene;1-[4-(10-phenylanthracen-9-yl)phenyl]indazole;1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indazole

9-bromo-10-phenylanthracene;1-[4-(10-phenylanthracen-9-yl)phenyl]indazole;1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indazole (PubChem CID 159015320) has the molecular formula C72H56BBrN4O2 and a molecular weight of 1099.98 g/mol. Its IUPAC name is 9-bromo-10-phenylanthracene;1-[4-(10-phenylanthracen-9-yl)phenyl]indazole;1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indazole.

Molecular Properties

Compound Name9-bromo-10-phenylanthracene;1-[4-(10-phenylanthracen-9-yl)phenyl]indazole;1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indazole
PubChem CID159015320
Molecular FormulaC72H56BBrN4O2
Molecular Weight1099.98 g/mol
Exact Mass1098.37
IUPAC Name9-bromo-10-phenylanthracene;1-[4-(10-phenylanthracen-9-yl)phenyl]indazole;1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indazole
SMILESBrc1c2ccccc2c(-c2ccccc2)c2ccccc12.CC1(C)OB(c2ccc(-n3ncc4ccccc43)cc2)OC1(C)C.c1ccc(-c2c3ccccc3c(-c3ccc(-n4ncc5ccccc54)cc3)c3ccccc23)cc1
InChIInChI=1S/C33H22N2.C20H13Br.C19H21BN2O2/c1-2-10-23(11-3-1)32-27-13-5-7-15-29(27)33(30-16-8-6-14-28(30)32)24-18-20-26(21-19-24)35-31-17-9-4-12-25(31)22-34-35;21-20-17-12-6-4-10-15(17)19(14-8-2-1-3-9-14)16-11-5-7-13-18(16)20;1-18(2)19(3,4)24-20(23-18)15-9-11-16(12-10-15)22-17-8-6-5-7-14(17)13-21-22/h1-22H;1-13H;5-13H,1-4H3
InChIKeyJSZYKYNXHCXFGQ-UHFFFAOYSA-N
XLogP18.41
TPSA54.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001099.98
LogP ≤ 518.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-Bromo-2-[[3-(trifluoromethyl)phenyl]methyl]indazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]indazole
CID 87302327
3-Bromoaniline;3-[1-(3-isocyanophenyl)indazol-6-yl]aniline;1-(3-isocyanophenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 157068285
5-Bromohexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23,25-tridecaene;7,9-diphenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[c]carbazole;5-(5-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23,25-tridecaenyl)-7,9-diphenylbenzo[c]carbazole
CID 157217640
6-bromo-1H-isoindole;6-bromo-1-propan-2-ylindazole;1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 158264218
1-(3-Bromophenyl)-3-pyridin-4-ylbenzo[e]indazole;methane;3-pyridin-4-yl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[e]indazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 158588777
7-Bromo-3,10-diphenylpyrrolo[3,2-a]carbazole;3,10-diphenyl-7-(3-triphenylen-2-ylphenyl)pyrrolo[3,2-a]carbazole;4,4,5,5-tetramethyl-2-(3-triphenylen-2-ylphenyl)-1,3,2-dioxaborolane
CID 158778029
(4-Bromo-2,6-difluorophenyl)methanamine;[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methanamine;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 159074121
3-(3-Bromophenyl)-1-phenylbenzo[g]indazole;methane;1-phenyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[g]indazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 159225604
6-Bromoquinoline;6-(1-methylpyrazol-4-yl)quinoline;1-methyl-4-(5,6,7,8-tetrahydronaphthalen-2-yl)pyrazole;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 159751224
9-Bromo-10-phenylanthracene;7,9-diphenyl-5-(10-phenylanthracen-9-yl)benzo[c]carbazole;7,9-diphenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[c]carbazole
CID 159882999
3-(3-Bromophenyl)-1-phenylbenzo[f]indazole;methane;1-phenyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[f]indazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 160141775
3-(3-Bromophenyl)-1-phenylindazole;methane;1-phenyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 160243645

Frequently Asked Questions

What is the IUPAC name of 9-bromo-10-phenylanthracene;1-[4-(10-phenylanthracen-9-yl)phenyl]indazole;1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indazole?
The IUPAC name of 9-bromo-10-phenylanthracene;1-[4-(10-phenylanthracen-9-yl)phenyl]indazole;1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indazole (CID 159015320) is 9-bromo-10-phenylanthracene;1-[4-(10-phenylanthracen-9-yl)phenyl]indazole;1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indazole.
What is the SMILES notation for 9-bromo-10-phenylanthracene;1-[4-(10-phenylanthracen-9-yl)phenyl]indazole;1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indazole?
The canonical SMILES for 9-bromo-10-phenylanthracene;1-[4-(10-phenylanthracen-9-yl)phenyl]indazole;1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indazole is Brc1c2ccccc2c(-c2ccccc2)c2ccccc12.CC1(C)OB(c2ccc(-n3ncc4ccccc43)cc2)OC1(C)C.c1ccc(-c2c3ccccc3c(-c3ccc(-n4ncc5ccccc54)cc3)c3ccccc23)cc1.
What is the InChIKey of 9-bromo-10-phenylanthracene;1-[4-(10-phenylanthracen-9-yl)phenyl]indazole;1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indazole?
The InChIKey is JSZYKYNXHCXFGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22N2.C20H13Br.C19H21BN2O2/c1-2-10-23(11-3-1)32-27-13-5-7-15-29(27)33(30-16-8-6-14-28(30)32)24-18-20-26(21-19-24)35-31-17-9-4-12-25(31)22-34-35;21-20-17-12-6-4-10-15(17)19(14-8-2-1-3-9-14)16-11-5-7-13-18(16)20;1-18(2)19(3,4)24-20(23-18)15-9-11-16(12-10-15)22-17-8-6-5-7-14(17)13-21-22/h1-22H;1-13H;5-13H,1-4H3.
What are the key properties of 9-bromo-10-phenylanthracene;1-[4-(10-phenylanthracen-9-yl)phenyl]indazole;1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indazole?
9-bromo-10-phenylanthracene;1-[4-(10-phenylanthracen-9-yl)phenyl]indazole;1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indazole has a molecular weight of 1099.98 g/mol, XLogP of 18.41, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-10-phenylanthracene;1-[4-(10-phenylanthracen-9-yl)phenyl]indazole;1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indazole is sourced from PubChem (CID 159015320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).