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2,5-Bis(5′-Tert-Butyl-2-Benzoxazolyl)Thiophene

CAS: 7128-64-5 | C26H26N2O2S

2D Structure

3D Structure

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Basic Information

CAS Registry Number: 7128-64-5
Molecular Formula: C26H26N2O2S
Molecular Weight: 430.57300000000015 g/mol

Names and Synonyms:

2,5-Bis(5′-Tert-Butyl-2-Benzoxazolyl)Thiophene
Benzoxazole, 2,2′-(2,5-thiophenediyl)bis[5-(1,1-dimethylethyl)-
Benzoxazole, 2,2′-(2,5-thiophenediyl)bis[5-tert-butyl-
2,2′-(2,5-Thiophenediyl)bis[5-(1,1-dimethylethyl)benzoxazole]
2,5-Di(5-tert-butylbenzoxazol-2-yl)thiophene
2,5-Bis(5-tert-butyl-2-benzoxazolyl)thiophene
2,2′-(2,5-Thiophenediyl)bis[5-tert-butylbenzoxazole]
BBOT
2,5-Bis(5′-tert-butyl-2-benzoxazolyl)thiophene
Uvitex OB
BBOT 150
Uvitex 3BSA
C.I. Fluorescent Brightening Agent 184
C.I. Fluorescent Brightener 184
C.I. 515245
Fluorescent Brightener 184
Keyfluor White PL
O-B TECH
Uvitex OB 55
NSC 158163
C.I. FBA 184
OB
TBO
2,5-Bis(5-tert-butylbenzooxazol-2-yl)thiophene
Tinopal OB
B 0047
OB-FBA 184
Hitex OB
Brightener OB
MPI Bright 100
Benetex OB
Helios SC
SpeedBright OB 184
OB 184
Fluorescent brightener OB
2,2′-(2,5-Thiophenediyl)bis(5-tert-butylbenzoxazole)
S-FN
Telalux OB
Tinopal OB-CO
Mayzo OB Plus
Benetex OB+
Benetex OB Plus

Identifiers:

SMILES:
CC(C)(C)c1ccc2oc(-c3ccc(-c4nc5cc(C(C)(C)C)ccc5o4)s3)nc2c1
InChI:
InChI=1S/C26H26N2O2S/c1-25(2,3)15-7-9-19-17(13-15)27-23(29-19)21-11-12-22(31-21)24-28-18-14-16(26(4,5)6)8-10-20(18)30-24/h7-14H,1-6H3

Spectral Data

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.

External Resources

All Properties

Comprehensive physical and chemical properties

Molecular

Property Value Source
Molecular Weight 430.57300000000015 g/mol RDKit

Exact

Property Value Source
Exact Molecular Weight 430.17149907199996 g/mol RDKit

Heavy

Property Value Source
Heavy Atom Count 31 count RDKit

Hydrogen

Property Value Source
Hydrogen Bond Acceptors 5 count RDKit
Hydrogen Bond Donors 0 count RDKit

Rotatable

Property Value Source
Rotatable Bonds 2 count RDKit

Aromatic

Property Value Source
Aromatic Ring Count 5 count RDKit

Topological

Property Value Source
Topological Polar Surface Area 52.06 Ų RDKit

Physical Properties

Property Value Source
LogP 7.9595000000000065 RDKit
molecular_mass 430.57 g/mol Legacy Database
cas-canonical-smile N1=C(OC2=CC=C(C=C12)C(C)(C)C)C=3SC(=CC3)C4=NC5=CC(=CC=C5O4)C(C)(C)C None Legacy Database
cas-inchi InChI=1S/C26H26N2O2S/c1-25(2,3)15-7-9-19-17(13-15)27-23(29-19)21-11-12-22(31-21)24-28-18-14-16(26(4,5)6)8-10-20(18)30-24/h7-14H,1-6H3 None Legacy Database
cas-inchi-key InChIKey=AIXZBGVLNVRQSS-UHFFFAOYSA-N None Legacy Database
cas-melting-point 201-202 °C None Legacy Database
cas-name 2,5-Bis(5′-tert-butyl-2-benzoxazolyl)thiophene None Legacy Database

Molar

Property Value Source
Molar Refractivity 127.72500000000005 RDKit

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