2,7-dibromo-3,6-dimethylfluoren-9-one;tetrakis(9,9-dimethyl-10H-acridine);3,6-dimethyl-2,7-dipyridin-4-ylfluoren-9-one;pyridin-4-ylboronic acid

C105H94BBr2N7O4 — CID 159643218

IUPAC2,7-dibromo-3,6-dimethylfluoren-9-one;tetrakis(9,9-dimethyl-10H-acridine);3,6-dimethyl-2,7-dipyridin-4-ylfluoren-9-one;pyridin-4-ylboronic acid
SMILESCC1(C)c2ccccc2Nc2ccccc21.CC1(C)c2ccccc2Nc2ccccc21.CC1(C)c2ccccc2Nc2ccccc21.CC1(C)c2ccccc2Nc2ccccc21.Cc1cc2c(cc1-c1ccncc1)C(=O)c1cc(-c3ccncc3)c(C)cc1-2.Cc1cc2c(cc1Br)C(=O)c1cc(Br)c(C)cc1-2.OB(O)c1ccncc1
InChIInChI=1S/C25H18N2O.C15H10Br2O.4C15H15N.C5H6BNO2/c1-15-11-21-22-12-16(2)20(18-5-9-27-10-6-18)14-24(22)25(28)23(21)13-19(15)17-3-7-26-8-4-17;1-7-3-9-10-4-8(2)14(17)6-12(10)15(18)11(9)5-13(7)16;4*1-15(2)11-7-3-5-9-13(11)16-14-10-6-4-8-12(14)15;8-6(9)5-1-3-7-4-2-5/h3-14H,1-2H3;3-6H,1-2H3;4*3-10,16H,1-2H3;1-4,8-9H
InChIKeyMQPXGARFMMSFSE-UHFFFAOYSA-N
MW1688.57 g/mol
LogP25.72
Rot. Bonds3

About 2,7-dibromo-3,6-dimethylfluoren-9-one;tetrakis(9,9-dimethyl-10H-acridine);3,6-dimethyl-2,7-dipyridin-4-ylfluoren-9-one;pyridin-4-ylboronic acid

2,7-dibromo-3,6-dimethylfluoren-9-one;tetrakis(9,9-dimethyl-10H-acridine);3,6-dimethyl-2,7-dipyridin-4-ylfluoren-9-one;pyridin-4-ylboronic acid (PubChem CID 159643218) has the molecular formula C105H94BBr2N7O4 and a molecular weight of 1688.57 g/mol. Its IUPAC name is 2,7-dibromo-3,6-dimethylfluoren-9-one;tetrakis(9,9-dimethyl-10H-acridine);3,6-dimethyl-2,7-dipyridin-4-ylfluoren-9-one;pyridin-4-ylboronic acid.

Molecular Properties

Compound Name2,7-dibromo-3,6-dimethylfluoren-9-one;tetrakis(9,9-dimethyl-10H-acridine);3,6-dimethyl-2,7-dipyridin-4-ylfluoren-9-one;pyridin-4-ylboronic acid
PubChem CID159643218
Molecular FormulaC105H94BBr2N7O4
Molecular Weight1688.57 g/mol
Exact Mass1685.58
IUPAC Name2,7-dibromo-3,6-dimethylfluoren-9-one;tetrakis(9,9-dimethyl-10H-acridine);3,6-dimethyl-2,7-dipyridin-4-ylfluoren-9-one;pyridin-4-ylboronic acid
SMILESCC1(C)c2ccccc2Nc2ccccc21.CC1(C)c2ccccc2Nc2ccccc21.CC1(C)c2ccccc2Nc2ccccc21.CC1(C)c2ccccc2Nc2ccccc21.Cc1cc2c(cc1-c1ccncc1)C(=O)c1cc(-c3ccncc3)c(C)cc1-2.Cc1cc2c(cc1Br)C(=O)c1cc(Br)c(C)cc1-2.OB(O)c1ccncc1
InChIInChI=1S/C25H18N2O.C15H10Br2O.4C15H15N.C5H6BNO2/c1-15-11-21-22-12-16(2)20(18-5-9-27-10-6-18)14-24(22)25(28)23(21)13-19(15)17-3-7-26-8-4-17;1-7-3-9-10-4-8(2)14(17)6-12(10)15(18)11(9)5-13(7)16;4*1-15(2)11-7-3-5-9-13(11)16-14-10-6-4-8-12(14)15;8-6(9)5-1-3-7-4-2-5/h3-14H,1-2H3;3-6H,1-2H3;4*3-10,16H,1-2H3;1-4,8-9H
InChIKeyMQPXGARFMMSFSE-UHFFFAOYSA-N
XLogP25.72
TPSA161.39 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms119
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001688.57
LogP ≤ 525.72
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2,7-dibromo-3,6-dimethylfluoren-9-one;tetrakis(9,9-dimethyl-10H-acridine);3,6-dimethyl-2,7-dipyridin-4-ylfluoren-9-one;pyridin-4-ylboronic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,7-dibromo-3,6-dimethylfluoren-9-one;tetrakis(9,9-dimethyl-10H-acridine);3,6-dimethyl-2,7-dipyridin-4-ylfluoren-9-one;pyridin-4-ylboronic acid?
The IUPAC name of 2,7-dibromo-3,6-dimethylfluoren-9-one;tetrakis(9,9-dimethyl-10H-acridine);3,6-dimethyl-2,7-dipyridin-4-ylfluoren-9-one;pyridin-4-ylboronic acid (CID 159643218) is 2,7-dibromo-3,6-dimethylfluoren-9-one;tetrakis(9,9-dimethyl-10H-acridine);3,6-dimethyl-2,7-dipyridin-4-ylfluoren-9-one;pyridin-4-ylboronic acid.
What is the SMILES notation for 2,7-dibromo-3,6-dimethylfluoren-9-one;tetrakis(9,9-dimethyl-10H-acridine);3,6-dimethyl-2,7-dipyridin-4-ylfluoren-9-one;pyridin-4-ylboronic acid?
The canonical SMILES for 2,7-dibromo-3,6-dimethylfluoren-9-one;tetrakis(9,9-dimethyl-10H-acridine);3,6-dimethyl-2,7-dipyridin-4-ylfluoren-9-one;pyridin-4-ylboronic acid is CC1(C)c2ccccc2Nc2ccccc21.CC1(C)c2ccccc2Nc2ccccc21.CC1(C)c2ccccc2Nc2ccccc21.CC1(C)c2ccccc2Nc2ccccc21.Cc1cc2c(cc1-c1ccncc1)C(=O)c1cc(-c3ccncc3)c(C)cc1-2.Cc1cc2c(cc1Br)C(=O)c1cc(Br)c(C)cc1-2.OB(O)c1ccncc1.
What is the InChIKey of 2,7-dibromo-3,6-dimethylfluoren-9-one;tetrakis(9,9-dimethyl-10H-acridine);3,6-dimethyl-2,7-dipyridin-4-ylfluoren-9-one;pyridin-4-ylboronic acid?
The InChIKey is MQPXGARFMMSFSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N2O.C15H10Br2O.4C15H15N.C5H6BNO2/c1-15-11-21-22-12-16(2)20(18-5-9-27-10-6-18)14-24(22)25(28)23(21)13-19(15)17-3-7-26-8-4-17;1-7-3-9-10-4-8(2)14(17)6-12(10)15(18)11(9)5-13(7)16;4*1-15(2)11-7-3-5-9-13(11)16-14-10-6-4-8-12(14)15;8-6(9)5-1-3-7-4-2-5/h3-14H,1-2H3;3-6H,1-2H3;4*3-10,16H,1-2H3;1-4,8-9H.
What are the key properties of 2,7-dibromo-3,6-dimethylfluoren-9-one;tetrakis(9,9-dimethyl-10H-acridine);3,6-dimethyl-2,7-dipyridin-4-ylfluoren-9-one;pyridin-4-ylboronic acid?
2,7-dibromo-3,6-dimethylfluoren-9-one;tetrakis(9,9-dimethyl-10H-acridine);3,6-dimethyl-2,7-dipyridin-4-ylfluoren-9-one;pyridin-4-ylboronic acid has a molecular weight of 1688.57 g/mol, XLogP of 25.72, 3 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dibromo-3,6-dimethylfluoren-9-one;tetrakis(9,9-dimethyl-10H-acridine);3,6-dimethyl-2,7-dipyridin-4-ylfluoren-9-one;pyridin-4-ylboronic acid is sourced from PubChem (CID 159643218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).