bis(2-tert-butyl-1,3-dimethylbenzene);tris(1-tert-butyl-2-methylbenzene);1-tert-butyl-9-phenylcarbazole;2-tert-butylthiophene;3-tert-butylthiophene

C95H129NS2 — CID 165033490

IUPACbis(2-tert-butyl-1,3-dimethylbenzene);tris(1-tert-butyl-2-methylbenzene);1-tert-butyl-9-phenylcarbazole;2-tert-butylthiophene;3-tert-butylthiophene
SMILESCC(C)(C)c1cccc2c3ccccc3n(-c3ccccc3)c12.CC(C)(C)c1cccs1.CC(C)(C)c1ccsc1.Cc1cccc(C)c1C(C)(C)C.Cc1cccc(C)c1C(C)(C)C.Cc1ccccc1C(C)(C)C.Cc1ccccc1C(C)(C)C.Cc1ccccc1C(C)(C)C
InChIInChI=1S/C22H21N.2C12H18.3C11H16.2C8H12S/c1-22(2,3)19-14-9-13-18-17-12-7-8-15-20(17)23(21(18)19)16-10-5-4-6-11-16;2*1-9-7-6-8-10(2)11(9)12(3,4)5;3*1-9-7-5-6-8-10(9)11(2,3)4;1-8(2,3)7-4-5-9-6-7;1-8(2,3)7-5-4-6-9-7/h4-15H,1-3H3;2*6-8H,1-5H3;3*5-8H,1-4H3;2*4-6H,1-3H3
InChIKeyNAHJSXHQADCRGG-UHFFFAOYSA-N
MW1349.22 g/mol
LogP29.25
Rot. Bonds1

About bis(2-tert-butyl-1,3-dimethylbenzene);tris(1-tert-butyl-2-methylbenzene);1-tert-butyl-9-phenylcarbazole;2-tert-butylthiophene;3-tert-butylthiophene

bis(2-tert-butyl-1,3-dimethylbenzene);tris(1-tert-butyl-2-methylbenzene);1-tert-butyl-9-phenylcarbazole;2-tert-butylthiophene;3-tert-butylthiophene (PubChem CID 165033490) has the molecular formula C95H129NS2 and a molecular weight of 1349.22 g/mol. Its IUPAC name is bis(2-tert-butyl-1,3-dimethylbenzene);tris(1-tert-butyl-2-methylbenzene);1-tert-butyl-9-phenylcarbazole;2-tert-butylthiophene;3-tert-butylthiophene.

Molecular Properties

Compound Namebis(2-tert-butyl-1,3-dimethylbenzene);tris(1-tert-butyl-2-methylbenzene);1-tert-butyl-9-phenylcarbazole;2-tert-butylthiophene;3-tert-butylthiophene
PubChem CID165033490
Molecular FormulaC95H129NS2
Molecular Weight1349.22 g/mol
Exact Mass1347.96
IUPAC Namebis(2-tert-butyl-1,3-dimethylbenzene);tris(1-tert-butyl-2-methylbenzene);1-tert-butyl-9-phenylcarbazole;2-tert-butylthiophene;3-tert-butylthiophene
SMILESCC(C)(C)c1cccc2c3ccccc3n(-c3ccccc3)c12.CC(C)(C)c1cccs1.CC(C)(C)c1ccsc1.Cc1cccc(C)c1C(C)(C)C.Cc1cccc(C)c1C(C)(C)C.Cc1ccccc1C(C)(C)C.Cc1ccccc1C(C)(C)C.Cc1ccccc1C(C)(C)C
InChIInChI=1S/C22H21N.2C12H18.3C11H16.2C8H12S/c1-22(2,3)19-14-9-13-18-17-12-7-8-15-20(17)23(21(18)19)16-10-5-4-6-11-16;2*1-9-7-6-8-10(2)11(9)12(3,4)5;3*1-9-7-5-6-8-10(9)11(2,3)4;1-8(2,3)7-4-5-9-6-7;1-8(2,3)7-5-4-6-9-7/h4-15H,1-3H3;2*6-8H,1-5H3;3*5-8H,1-4H3;2*4-6H,1-3H3
InChIKeyNAHJSXHQADCRGG-UHFFFAOYSA-N
XLogP29.25
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms98
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001349.22
LogP ≤ 529.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

12-(3-tert-butylphenyl)-11-phenylindolo[2,3-a]carbazole
CID 170268517
1,4-ditert-butyl-9-phenylcarbazole
CID 169010323
1-[4-(2-methylphenyl)phenyl]-9-phenylcarbazole
CID 146397378
1-tert-butyl-2-(9H-fluoren-9-yl)-9-phenylcarbazole
CID 170420697
15-(4-tert-butylphenyl)-4,26-diphenyl-4,15,26-triazaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,19(27),20,22,24-dodecaene
CID 176965488
3,4-ditert-butyl-9-phenylcarbazole
CID 146578967
2-tert-butyl-1H-imidazole;2-tert-butylthiophene;3-tert-butylthiophene
CID 167694355
1-tert-butyl-4-[4-(4-tert-butylcarbazol-9-yl)phenyl]-9-phenylcarbazole
CID 170242275
9-thiophen-3-ylcarbazole
CID 101439489
9-[4-(4-tert-butylphenyl)phenyl]-3-[3-[9-[4-(4-tert-butylphenyl)phenyl]-8-carbazol-9-ylcarbazol-3-yl]carbazol-9-yl]-6-[6-[9-[4-(2-tert-butylphenyl)phenyl]carbazol-3-yl]-9-phenylcarbazol-3-yl]carbazole
CID 167259143
3-(2-tert-butylphenyl)-9-phenylcarbazole
CID 165169210
12-tert-butyl-5,7-diphenylindolo[2,3-b]carbazole
CID 146579181

Frequently Asked Questions

What is the IUPAC name of bis(2-tert-butyl-1,3-dimethylbenzene);tris(1-tert-butyl-2-methylbenzene);1-tert-butyl-9-phenylcarbazole;2-tert-butylthiophene;3-tert-butylthiophene?
The IUPAC name of bis(2-tert-butyl-1,3-dimethylbenzene);tris(1-tert-butyl-2-methylbenzene);1-tert-butyl-9-phenylcarbazole;2-tert-butylthiophene;3-tert-butylthiophene (CID 165033490) is bis(2-tert-butyl-1,3-dimethylbenzene);tris(1-tert-butyl-2-methylbenzene);1-tert-butyl-9-phenylcarbazole;2-tert-butylthiophene;3-tert-butylthiophene.
What is the SMILES notation for bis(2-tert-butyl-1,3-dimethylbenzene);tris(1-tert-butyl-2-methylbenzene);1-tert-butyl-9-phenylcarbazole;2-tert-butylthiophene;3-tert-butylthiophene?
The canonical SMILES for bis(2-tert-butyl-1,3-dimethylbenzene);tris(1-tert-butyl-2-methylbenzene);1-tert-butyl-9-phenylcarbazole;2-tert-butylthiophene;3-tert-butylthiophene is CC(C)(C)c1cccc2c3ccccc3n(-c3ccccc3)c12.CC(C)(C)c1cccs1.CC(C)(C)c1ccsc1.Cc1cccc(C)c1C(C)(C)C.Cc1cccc(C)c1C(C)(C)C.Cc1ccccc1C(C)(C)C.Cc1ccccc1C(C)(C)C.Cc1ccccc1C(C)(C)C.
What is the InChIKey of bis(2-tert-butyl-1,3-dimethylbenzene);tris(1-tert-butyl-2-methylbenzene);1-tert-butyl-9-phenylcarbazole;2-tert-butylthiophene;3-tert-butylthiophene?
The InChIKey is NAHJSXHQADCRGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N.2C12H18.3C11H16.2C8H12S/c1-22(2,3)19-14-9-13-18-17-12-7-8-15-20(17)23(21(18)19)16-10-5-4-6-11-16;2*1-9-7-6-8-10(2)11(9)12(3,4)5;3*1-9-7-5-6-8-10(9)11(2,3)4;1-8(2,3)7-4-5-9-6-7;1-8(2,3)7-5-4-6-9-7/h4-15H,1-3H3;2*6-8H,1-5H3;3*5-8H,1-4H3;2*4-6H,1-3H3.
What are the key properties of bis(2-tert-butyl-1,3-dimethylbenzene);tris(1-tert-butyl-2-methylbenzene);1-tert-butyl-9-phenylcarbazole;2-tert-butylthiophene;3-tert-butylthiophene?
bis(2-tert-butyl-1,3-dimethylbenzene);tris(1-tert-butyl-2-methylbenzene);1-tert-butyl-9-phenylcarbazole;2-tert-butylthiophene;3-tert-butylthiophene has a molecular weight of 1349.22 g/mol, XLogP of 29.25, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-tert-butyl-1,3-dimethylbenzene);tris(1-tert-butyl-2-methylbenzene);1-tert-butyl-9-phenylcarbazole;2-tert-butylthiophene;3-tert-butylthiophene is sourced from PubChem (CID 165033490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).