9-(4′-Biphenylyl)-10-Bromoanthracene

CAS: 400607-05-8 | C26H17Br

2D Structure

Loading 3D structure...

CAS Registry Number: 400607-05-8

Molecular Formula: C26H17Br

Molecular Mass: 409.33 g/mol

9-(4′-Biphenylyl)-10-Bromoanthracene

Anthracene, 9-[1,1′-biphenyl]-4-yl-10-bromo-

9-[1,1′-Biphenyl]-4-yl-10-bromoanthracene

9-(4′-Biphenylyl)-10-bromoanthracene

SMILES:

Brc1c2ccccc2c(-c2ccc(-c3ccccc3)cc2)c2ccccc12

InChI=1S/C26H17Br/c27-26-23-12-6-4-10-21(23)25(22-11-5-7-13-24(22)26)20-16-14-19(15-17-20)18-8-2-1-3-9-18/h1-17H

NMR, IR, and Mass spectral data

1H NMR

13C NMR

Predicting NMR spectra...

10 ppm 9 8 7 6 5 4 3 2 1 0 ppm

Shift (ppm)	Multiplicity	Integration	Assignment

200 ppm 180 160 140 120 100 80 60 40 20 0 ppm

Shift (ppm)	DEPT	Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	409.33 g/mol	CAS Common Chemistry
	409.3260000000001 g/mol	RDKit
	408.05136264400005 g/mol	RDKit
	409.326 g/mol	RDKit
Canonical SMILES	BrC=1C=2C=CC=CC2C(C=3C=CC(=CC3)C=4C=CC=CC4)=C5C=CC=CC15	CAS Common Chemistry
InChI	InChI=1S/C26H17Br/c27-26-23-12-6-4-10-21(23)25(22-11-5-7-13-24(22)26)20-16-14-19(15-17-20)18-8-2-1-3-9-18/h1-17H	CAS Common Chemistry
InChI Key	InChIKey=VCJIOUBBOCVHPE-UHFFFAOYSA-N	CAS Common Chemistry
Name	9-(4′-Biphenylyl)-10-bromoanthracene	CAS Common Chemistry
Heavy Atom Count	27	RDKit
Hydrogen Bond Acceptors	0	RDKit
Hydrogen Bond Donors	0	RDKit
Rotatable Bonds	2	RDKit
Aromatic Ring Count	5	RDKit
	4	chempirical lib
Topological Polar Surface Area	0.0 Å²	RDKit
LogP	8.089500000000005	RDKit
	8.0895	RDKit
	5.28	chempirical lib
Molar Refractivity	120.026	RDKit
Ring Count	5	RDKit
Formal Charge	0	RDKit
Fraction Csp3	0.0	RDKit