tert-butylbenzene;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;2-tert-butyl-3H-indole;3-tert-butyl-1H-indole;2-tert-butylnaphthalene;5-tert-butyl-1H-pyrazole;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;3-tert-butyl-1H-pyridin-2-one;3-tert-butyl-1H-pyrrolo[3,2-b]pyridine — IUPAC name, SMILES, InChIKey & properties

Name: tert-butylbenzene;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;2-tert-butyl-3H-indole;3-tert-butyl-1H-indole;2-tert-butylnaphthalene;5-tert-butyl-1H-pyrazole;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;3-tert-butyl-1H-pyridin-2-one;3-tert-butyl-1H-pyrrolo[3,2-b]pyridine — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About tert-butylbenzene;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;2-tert-butyl-3H-indole;3-tert-butyl-1H-indole;2-tert-butylnaphthalene;5-tert-butyl-1H-pyrazole;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;3-tert-butyl-1H-pyridin-2-one;3-tert-butyl-1H-pyrrolo[3,2-b]pyridine

tert-butylbenzene;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;2-tert-butyl-3H-indole;3-tert-butyl-1H-indole;2-tert-butylnaphthalene;5-tert-butyl-1H-pyrazole;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;3-tert-butyl-1H-pyridin-2-one;3-tert-butyl-1H-pyrrolo[3,2-b]pyridine (PubChem CID 158345000) has the molecular formula C124H164N12O2S and a molecular weight of 1886.82 g/mol. Its IUPAC name is tert-butylbenzene;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;2-tert-butyl-3H-indole;3-tert-butyl-1H-indole;2-tert-butylnaphthalene;5-tert-butyl-1H-pyrazole;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;3-tert-butyl-1H-pyridin-2-one;3-tert-butyl-1H-pyrrolo[3,2-b]pyridine.

Molecular Properties

Compound Name	tert-butylbenzene;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;2-tert-butyl-3H-indole;3-tert-butyl-1H-indole;2-tert-butylnaphthalene;5-tert-butyl-1H-pyrazole;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;3-tert-butyl-1H-pyridin-2-one;3-tert-butyl-1H-pyrrolo[3,2-b]pyridine
PubChem CID	158345000
Molecular Formula	C124H164N12O2S
Molecular Weight	1886.82 g/mol
Exact Mass	1885.28
IUPAC Name	tert-butylbenzene;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;2-tert-butyl-3H-indole;3-tert-butyl-1H-indole;2-tert-butylnaphthalene;5-tert-butyl-1H-pyrazole;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;3-tert-butyl-1H-pyridin-2-one;3-tert-butyl-1H-pyrrolo[3,2-b]pyridine
SMILES	CC(C)(C)C1=Nc2ccccc2C1.CC(C)(C)c1c[nH]c2ccccc12.CC(C)(C)c1c[nH]c2cccnc12.CC(C)(C)c1ccc2ccccc2c1.CC(C)(C)c1ccc[nH]c1=O.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccn1.CC(C)(C)c1cccnc1.CC(C)(C)c1ccn[nH]1.CC(C)(C)c1ccncc1.CC(C)(C)c1nc2ccccc2o1.CC(C)(C)c1nc2ccccc2s1
InChI	InChI=1S/C14H16.2C12H15N.C11H14N2.C11H13NO.C11H13NS.C10H14.C9H13NO.3C9H13N.C7H12N2/c1-14(2,3)13-9-8-11-6-4-5-7-12(11)10-13;1-12(2,3)10-8-13-11-7-5-4-6-9(10)11;1-12(2,3)11-8-9-6-4-5-7-10(9)13-11;1-11(2,3)8-7-13-9-5-4-6-12-10(8)9;21-11(2,3)10-12-8-6-4-5-7-9(8)13-10;1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)7-5-4-6-10-8(7)11;1-9(2,3)8-4-6-10-7-5-8;1-9(2,3)8-5-4-6-10-7-8;1-9(2,3)8-6-4-5-7-10-8;1-7(2,3)6-4-5-8-9-6/h4-10H,1-3H3;4-8,13H,1-3H3;4-7H,8H2,1-3H3;4-7,13H,1-3H3;24-7H,1-3H3;4-8H,1-3H3;4-6H,1-3H3,(H,10,11);3*4-7H,1-3H3;4-5H,1-3H3,(H,8,9)
InChIKey	GRPUYKATZNAONL-UHFFFAOYSA-N
XLogP	34.04
TPSA	195.96 Å²
H-Bond Donors	4
H-Bond Acceptors	11
Rotatable Bonds
Heavy Atoms	139
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1886.82
LogP ≤ 5	34.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Analyze tert-butylbenzene;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;2-tert-butyl-3H-indole;3-tert-butyl-1H-indole;2-tert-butylnaphthalene;5-tert-butyl-1H-pyrazole;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;3-tert-butyl-1H-pyridin-2-one;3-tert-butyl-1H-pyrrolo[3,2-b]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butylbenzene;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;2-tert-butyl-3H-indole;3-tert-butyl-1H-indole;2-tert-butylnaphthalene;5-tert-butyl-1H-pyrazole;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;3-tert-butyl-1H-pyridin-2-one;3-tert-butyl-1H-pyrrolo[3,2-b]pyridine?

The IUPAC name of tert-butylbenzene;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;2-tert-butyl-3H-indole;3-tert-butyl-1H-indole;2-tert-butylnaphthalene;5-tert-butyl-1H-pyrazole;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;3-tert-butyl-1H-pyridin-2-one;3-tert-butyl-1H-pyrrolo[3,2-b]pyridine (CID 158345000) is tert-butylbenzene;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;2-tert-butyl-3H-indole;3-tert-butyl-1H-indole;2-tert-butylnaphthalene;5-tert-butyl-1H-pyrazole;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;3-tert-butyl-1H-pyridin-2-one;3-tert-butyl-1H-pyrrolo[3,2-b]pyridine.

What is the SMILES notation for tert-butylbenzene;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;2-tert-butyl-3H-indole;3-tert-butyl-1H-indole;2-tert-butylnaphthalene;5-tert-butyl-1H-pyrazole;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;3-tert-butyl-1H-pyridin-2-one;3-tert-butyl-1H-pyrrolo[3,2-b]pyridine?

The canonical SMILES for tert-butylbenzene;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;2-tert-butyl-3H-indole;3-tert-butyl-1H-indole;2-tert-butylnaphthalene;5-tert-butyl-1H-pyrazole;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;3-tert-butyl-1H-pyridin-2-one;3-tert-butyl-1H-pyrrolo[3,2-b]pyridine is CC(C)(C)C1=Nc2ccccc2C1.CC(C)(C)c1c[nH]c2ccccc12.CC(C)(C)c1c[nH]c2cccnc12.CC(C)(C)c1ccc2ccccc2c1.CC(C)(C)c1ccc[nH]c1=O.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccn1.CC(C)(C)c1cccnc1.CC(C)(C)c1ccn[nH]1.CC(C)(C)c1ccncc1.CC(C)(C)c1nc2ccccc2o1.CC(C)(C)c1nc2ccccc2s1.

What is the InChIKey of tert-butylbenzene;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;2-tert-butyl-3H-indole;3-tert-butyl-1H-indole;2-tert-butylnaphthalene;5-tert-butyl-1H-pyrazole;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;3-tert-butyl-1H-pyridin-2-one;3-tert-butyl-1H-pyrrolo[3,2-b]pyridine?

The InChIKey is GRPUYKATZNAONL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16.2C12H15N.C11H14N2.C11H13NO.C11H13NS.C10H14.C9H13NO.3C9H13N.C7H12N2/c1-14(2,3)13-9-8-11-6-4-5-7-12(11)10-13;1-12(2,3)10-8-13-11-7-5-4-6-9(10)11;1-12(2,3)11-8-9-6-4-5-7-10(9)13-11;1-11(2,3)8-7-13-9-5-4-6-12-10(8)9;2*1-11(2,3)10-12-8-6-4-5-7-9(8)13-10;1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)7-5-4-6-10-8(7)11;1-9(2,3)8-4-6-10-7-5-8;1-9(2,3)8-5-4-6-10-7-8;1-9(2,3)8-6-4-5-7-10-8;1-7(2,3)6-4-5-8-9-6/h4-10H,1-3H3;4-8,13H,1-3H3;4-7H,8H2,1-3H3;4-7,13H,1-3H3;2*4-7H,1-3H3;4-8H,1-3H3;4-6H,1-3H3,(H,10,11);3*4-7H,1-3H3;4-5H,1-3H3,(H,8,9).

What are the key properties of tert-butylbenzene;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;2-tert-butyl-3H-indole;3-tert-butyl-1H-indole;2-tert-butylnaphthalene;5-tert-butyl-1H-pyrazole;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;3-tert-butyl-1H-pyridin-2-one;3-tert-butyl-1H-pyrrolo[3,2-b]pyridine?

Where does this data come from?

All data for tert-butylbenzene;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;2-tert-butyl-3H-indole;3-tert-butyl-1H-indole;2-tert-butylnaphthalene;5-tert-butyl-1H-pyrazole;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;3-tert-butyl-1H-pyridin-2-one;3-tert-butyl-1H-pyrrolo[3,2-b]pyridine is sourced from PubChem (CID 158345000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).