1,4-ditert-butylbenzene;bis(4,7-ditert-butyl-1,3-benzothiazole);bis(4,7-ditert-butyl-1,3-benzoxazole);ethane

C84H136N4O2S2 — CID 157089508

IUPAC1,4-ditert-butylbenzene;bis(4,7-ditert-butyl-1,3-benzothiazole);bis(4,7-ditert-butyl-1,3-benzoxazole);ethane
SMILESCC.CC.CC.CC.CC.CC(C)(C)c1ccc(C(C)(C)C)c2ocnc12.CC(C)(C)c1ccc(C(C)(C)C)c2ocnc12.CC(C)(C)c1ccc(C(C)(C)C)c2scnc12.CC(C)(C)c1ccc(C(C)(C)C)c2scnc12.CC(C)(C)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/2C15H21NO.2C15H21NS.C14H22.5C2H6/c4*1-14(2,3)10-7-8-11(15(4,5)6)13-12(10)16-9-17-13;1-13(2,3)11-7-9-12(10-8-11)14(4,5)6;5*1-2/h4*7-9H,1-6H3;7-10H,1-6H3;5*1-2H3
InChIKeyAEMOXLRXDQJZPL-UHFFFAOYSA-N
MW1298.17 g/mol
LogP28.04
Rot. Bonds

About 1,4-ditert-butylbenzene;bis(4,7-ditert-butyl-1,3-benzothiazole);bis(4,7-ditert-butyl-1,3-benzoxazole);ethane

1,4-ditert-butylbenzene;bis(4,7-ditert-butyl-1,3-benzothiazole);bis(4,7-ditert-butyl-1,3-benzoxazole);ethane (PubChem CID 157089508) has the molecular formula C84H136N4O2S2 and a molecular weight of 1298.17 g/mol. Its IUPAC name is 1,4-ditert-butylbenzene;bis(4,7-ditert-butyl-1,3-benzothiazole);bis(4,7-ditert-butyl-1,3-benzoxazole);ethane.

Molecular Properties

Compound Name1,4-ditert-butylbenzene;bis(4,7-ditert-butyl-1,3-benzothiazole);bis(4,7-ditert-butyl-1,3-benzoxazole);ethane
PubChem CID157089508
Molecular FormulaC84H136N4O2S2
Molecular Weight1298.17 g/mol
Exact Mass1297.01
IUPAC Name1,4-ditert-butylbenzene;bis(4,7-ditert-butyl-1,3-benzothiazole);bis(4,7-ditert-butyl-1,3-benzoxazole);ethane
SMILESCC.CC.CC.CC.CC.CC(C)(C)c1ccc(C(C)(C)C)c2ocnc12.CC(C)(C)c1ccc(C(C)(C)C)c2ocnc12.CC(C)(C)c1ccc(C(C)(C)C)c2scnc12.CC(C)(C)c1ccc(C(C)(C)C)c2scnc12.CC(C)(C)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/2C15H21NO.2C15H21NS.C14H22.5C2H6/c4*1-14(2,3)10-7-8-11(15(4,5)6)13-12(10)16-9-17-13;1-13(2,3)11-7-9-12(10-8-11)14(4,5)6;5*1-2/h4*7-9H,1-6H3;7-10H,1-6H3;5*1-2H3
InChIKeyAEMOXLRXDQJZPL-UHFFFAOYSA-N
XLogP28.04
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001298.17
LogP ≤ 528.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

5-tert-butyl-1,3-benzothiazole;7-tert-butyl-1,3-benzothiazole;6-tert-butyl-1,3-benzoxazole;6-tert-butyl-3H-indole;7-tert-butyl-2-(trifluoromethyl)-3H-indole;2-propan-2-yl-1,3-benzothiazole;4-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;5-propan-2-yl-1,3-benzoxazole
CID 167638320
2-[6-(4,7-Dimethyl-1,3-benzothiazol-2-yl)-1,5-dimethylanthracen-2-yl]-4,7-dimethyl-1,3-benzoxazole
CID 58028280
7-[2-(1,3-Benzothiazol-2-yl)-1,3-benzothiazol-4-yl]-2-(1,3-benzoxazol-6-yl)-1,3-benzoxazole
CID 90843523
6-[3-[7-[3-(1,3-Benzothiazol-6-yl)phenyl]triphenylen-2-yl]phenyl]-1,3-benzoxazole
CID 118490769
6-[4-(1,3-Benzoxazol-7-yl)-1,3-benzothiazol-7-yl]-[1,3]oxazolo[5,4-b]pyridine
CID 123689035
4-[5-(1,3-Benzothiazol-4-yl)hexan-2-yl]-1,3-benzoxazole
CID 134546253
5-[7-[7-(1,3-Benzothiazol-7-yl)phenanthren-2-yl]-1,3-benzothiazol-2-yl]-7-[5-(1,3-benzoxazol-7-yl)phenanthren-1-yl]-1,3-benzoxazole
CID 137458646
5-Phenanthro[9,10-d][1,3]thiazol-10-ylphenanthro[9,10-d][1,3]oxazole
CID 139517704
5-[6-(1,3-Benzothiazol-5-yl)-6-(1,3-benzothiazol-6-yl)cyclohexa-1,3-dien-1-yl]-1,3-benzoxazole
CID 141093755
7-Methyl-5-[7-methyl-6-(4-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]-1,3-benzoxazole
CID 155467699
7-Methyl-6-[7-methyl-6-(4-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]-1,3-benzoxazole
CID 155467703
7-Methyl-6-[7-methyl-5-(4-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]-1,3-benzoxazole
CID 156289689

Frequently Asked Questions

What is the IUPAC name of 1,4-ditert-butylbenzene;bis(4,7-ditert-butyl-1,3-benzothiazole);bis(4,7-ditert-butyl-1,3-benzoxazole);ethane?
The IUPAC name of 1,4-ditert-butylbenzene;bis(4,7-ditert-butyl-1,3-benzothiazole);bis(4,7-ditert-butyl-1,3-benzoxazole);ethane (CID 157089508) is 1,4-ditert-butylbenzene;bis(4,7-ditert-butyl-1,3-benzothiazole);bis(4,7-ditert-butyl-1,3-benzoxazole);ethane.
What is the SMILES notation for 1,4-ditert-butylbenzene;bis(4,7-ditert-butyl-1,3-benzothiazole);bis(4,7-ditert-butyl-1,3-benzoxazole);ethane?
The canonical SMILES for 1,4-ditert-butylbenzene;bis(4,7-ditert-butyl-1,3-benzothiazole);bis(4,7-ditert-butyl-1,3-benzoxazole);ethane is CC.CC.CC.CC.CC.CC(C)(C)c1ccc(C(C)(C)C)c2ocnc12.CC(C)(C)c1ccc(C(C)(C)C)c2ocnc12.CC(C)(C)c1ccc(C(C)(C)C)c2scnc12.CC(C)(C)c1ccc(C(C)(C)C)c2scnc12.CC(C)(C)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1,4-ditert-butylbenzene;bis(4,7-ditert-butyl-1,3-benzothiazole);bis(4,7-ditert-butyl-1,3-benzoxazole);ethane?
The InChIKey is AEMOXLRXDQJZPL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H21NO.2C15H21NS.C14H22.5C2H6/c4*1-14(2,3)10-7-8-11(15(4,5)6)13-12(10)16-9-17-13;1-13(2,3)11-7-9-12(10-8-11)14(4,5)6;5*1-2/h4*7-9H,1-6H3;7-10H,1-6H3;5*1-2H3.
What are the key properties of 1,4-ditert-butylbenzene;bis(4,7-ditert-butyl-1,3-benzothiazole);bis(4,7-ditert-butyl-1,3-benzoxazole);ethane?
1,4-ditert-butylbenzene;bis(4,7-ditert-butyl-1,3-benzothiazole);bis(4,7-ditert-butyl-1,3-benzoxazole);ethane has a molecular weight of 1298.17 g/mol, XLogP of 28.04, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-ditert-butylbenzene;bis(4,7-ditert-butyl-1,3-benzothiazole);bis(4,7-ditert-butyl-1,3-benzoxazole);ethane is sourced from PubChem (CID 157089508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).