9-bromo-5,5-dimethylindeno[1,2-b]pyridine;5,5-dimethyl-9-(10-phenylanthracen-9-yl)indeno[1,2-b]pyridine;(10-phenylanthracen-9-yl)boronic acid

C68H52BBrN2O2 — CID 157396369

IUPAC9-bromo-5,5-dimethylindeno[1,2-b]pyridine;5,5-dimethyl-9-(10-phenylanthracen-9-yl)indeno[1,2-b]pyridine;(10-phenylanthracen-9-yl)boronic acid
SMILESCC1(C)c2cccnc2-c2c(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)cccc21.CC1(C)c2cccnc2-c2c(Br)cccc21.OB(O)c1c2ccccc2c(-c2ccccc2)c2ccccc12
InChIInChI=1S/C34H25N.C20H15BO2.C14H12BrN/c1-34(2)28-19-10-18-27(32(28)33-29(34)20-11-21-35-33)31-25-16-8-6-14-23(25)30(22-12-4-3-5-13-22)24-15-7-9-17-26(24)31;22-21(23)20-17-12-6-4-10-15(17)19(14-8-2-1-3-9-14)16-11-5-7-13-18(16)20;1-14(2)9-5-3-7-11(15)12(9)13-10(14)6-4-8-16-13/h3-21H,1-2H3;1-13,22-23H;3-8H,1-2H3
InChIKeyBMPQTWUEEQTOOE-UHFFFAOYSA-N
MW1019.89 g/mol
LogP16.52
Rot. Bonds4

About 9-bromo-5,5-dimethylindeno[1,2-b]pyridine;5,5-dimethyl-9-(10-phenylanthracen-9-yl)indeno[1,2-b]pyridine;(10-phenylanthracen-9-yl)boronic acid

9-bromo-5,5-dimethylindeno[1,2-b]pyridine;5,5-dimethyl-9-(10-phenylanthracen-9-yl)indeno[1,2-b]pyridine;(10-phenylanthracen-9-yl)boronic acid (PubChem CID 157396369) has the molecular formula C68H52BBrN2O2 and a molecular weight of 1019.89 g/mol. Its IUPAC name is 9-bromo-5,5-dimethylindeno[1,2-b]pyridine;5,5-dimethyl-9-(10-phenylanthracen-9-yl)indeno[1,2-b]pyridine;(10-phenylanthracen-9-yl)boronic acid.

Molecular Properties

Compound Name9-bromo-5,5-dimethylindeno[1,2-b]pyridine;5,5-dimethyl-9-(10-phenylanthracen-9-yl)indeno[1,2-b]pyridine;(10-phenylanthracen-9-yl)boronic acid
PubChem CID157396369
Molecular FormulaC68H52BBrN2O2
Molecular Weight1019.89 g/mol
Exact Mass1018.33
IUPAC Name9-bromo-5,5-dimethylindeno[1,2-b]pyridine;5,5-dimethyl-9-(10-phenylanthracen-9-yl)indeno[1,2-b]pyridine;(10-phenylanthracen-9-yl)boronic acid
SMILESCC1(C)c2cccnc2-c2c(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)cccc21.CC1(C)c2cccnc2-c2c(Br)cccc21.OB(O)c1c2ccccc2c(-c2ccccc2)c2ccccc12
InChIInChI=1S/C34H25N.C20H15BO2.C14H12BrN/c1-34(2)28-19-10-18-27(32(28)33-29(34)20-11-21-35-33)31-25-16-8-6-14-23(25)30(22-12-4-3-5-13-22)24-15-7-9-17-26(24)31;22-21(23)20-17-12-6-4-10-15(17)19(14-8-2-1-3-9-14)16-11-5-7-13-18(16)20;1-14(2)9-5-3-7-11(15)12(9)13-10(14)6-4-8-16-13/h3-21H,1-2H3;1-13,22-23H;3-8H,1-2H3
InChIKeyBMPQTWUEEQTOOE-UHFFFAOYSA-N
XLogP16.52
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001019.89
LogP ≤ 516.52
H-Bond Donors ≤ 52
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'}

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Related Compounds

10,10'-Dibromo-2,2'-di(pyridin-2-yl)-9,9'-bianthryl
CID 172433031
[6-Bis(2,3,4,5,6-pentafluorophenyl)boranyl-2,7-bis(5-bromo-2-pyridinyl)-9,9-dioctylfluoren-3-yl]-bis(2,3,4,5,6-pentafluorophenyl)borane
CID 177397945
bis(5-methyl-2-(4-naphthalen-2-yl-1H-inden-1-id-2-yl)pyridine);zirconium(2+)
CID 17935823
2-[10-[9,9-Dimethyl-7-(10-pyridin-2-ylanthracen-9-yl)fluoren-2-yl]anthracen-9-yl]pyridine
CID 20822120
2-[10-[9,9-Dimethyl-7-[10-(5-methyl-2-pyridinyl)anthracen-9-yl]fluoren-2-yl]anthracen-9-yl]-5-methylpyridine
CID 20822122
5-[7-[9,9-Dimethyl-7-(6-naphthalen-2-ylnaphthalen-2-yl)fluoren-2-yl]-9,9-dimethylfluoren-2-yl]-8,8-dimethyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 57648424
4-[6-[9,10-Bis(9,9-dimethylfluoren-2-yl)anthracen-2-yl]-3-pyridinyl]isoquinoline
CID 57764148
2-(20,20-Dimethyl-27-pyridin-2-yl-13-nonacyclo[22.7.1.18,12.02,23.04,21.05,19.07,17.028,32.016,33]tritriaconta-1(31),2,4(21),5(19),6,8,10,12,14,16(33),17,22,24(32),25,27,29-hexadecaenyl)pyridine
CID 57788913
2-(20,20-Dimethyl-29-pyridin-2-yl-11-nonacyclo[22.7.1.18,12.02,23.04,21.05,19.07,17.028,32.016,33]tritriaconta-1(32),2,4(21),5(19),6,8(33),9,11,13,15,17,22,24,26,28,30-hexadecaenyl)pyridine
CID 57788920
2-[10-(9,9-Dimethylfluoren-2-yl)anthracen-9-yl]-6-pyridin-4-ylpyridine
CID 57909596
2-[9,10-Bis(9,9-dimethylfluoren-2-yl)anthracen-2-yl]-6-pyridin-4-ylpyridine
CID 57909619
4-(7,12-Diphenylbenzo[k]fluoranthen-3-yl)-5,5-diethylindeno[1,2-b]pyridine
CID 57952986

Frequently Asked Questions

What is the IUPAC name of 9-bromo-5,5-dimethylindeno[1,2-b]pyridine;5,5-dimethyl-9-(10-phenylanthracen-9-yl)indeno[1,2-b]pyridine;(10-phenylanthracen-9-yl)boronic acid?
The IUPAC name of 9-bromo-5,5-dimethylindeno[1,2-b]pyridine;5,5-dimethyl-9-(10-phenylanthracen-9-yl)indeno[1,2-b]pyridine;(10-phenylanthracen-9-yl)boronic acid (CID 157396369) is 9-bromo-5,5-dimethylindeno[1,2-b]pyridine;5,5-dimethyl-9-(10-phenylanthracen-9-yl)indeno[1,2-b]pyridine;(10-phenylanthracen-9-yl)boronic acid.
What is the SMILES notation for 9-bromo-5,5-dimethylindeno[1,2-b]pyridine;5,5-dimethyl-9-(10-phenylanthracen-9-yl)indeno[1,2-b]pyridine;(10-phenylanthracen-9-yl)boronic acid?
The canonical SMILES for 9-bromo-5,5-dimethylindeno[1,2-b]pyridine;5,5-dimethyl-9-(10-phenylanthracen-9-yl)indeno[1,2-b]pyridine;(10-phenylanthracen-9-yl)boronic acid is CC1(C)c2cccnc2-c2c(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)cccc21.CC1(C)c2cccnc2-c2c(Br)cccc21.OB(O)c1c2ccccc2c(-c2ccccc2)c2ccccc12.
What is the InChIKey of 9-bromo-5,5-dimethylindeno[1,2-b]pyridine;5,5-dimethyl-9-(10-phenylanthracen-9-yl)indeno[1,2-b]pyridine;(10-phenylanthracen-9-yl)boronic acid?
The InChIKey is BMPQTWUEEQTOOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H25N.C20H15BO2.C14H12BrN/c1-34(2)28-19-10-18-27(32(28)33-29(34)20-11-21-35-33)31-25-16-8-6-14-23(25)30(22-12-4-3-5-13-22)24-15-7-9-17-26(24)31;22-21(23)20-17-12-6-4-10-15(17)19(14-8-2-1-3-9-14)16-11-5-7-13-18(16)20;1-14(2)9-5-3-7-11(15)12(9)13-10(14)6-4-8-16-13/h3-21H,1-2H3;1-13,22-23H;3-8H,1-2H3.
What are the key properties of 9-bromo-5,5-dimethylindeno[1,2-b]pyridine;5,5-dimethyl-9-(10-phenylanthracen-9-yl)indeno[1,2-b]pyridine;(10-phenylanthracen-9-yl)boronic acid?
9-bromo-5,5-dimethylindeno[1,2-b]pyridine;5,5-dimethyl-9-(10-phenylanthracen-9-yl)indeno[1,2-b]pyridine;(10-phenylanthracen-9-yl)boronic acid has a molecular weight of 1019.89 g/mol, XLogP of 16.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-5,5-dimethylindeno[1,2-b]pyridine;5,5-dimethyl-9-(10-phenylanthracen-9-yl)indeno[1,2-b]pyridine;(10-phenylanthracen-9-yl)boronic acid is sourced from PubChem (CID 157396369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).