tert-butylbenzene;6-tert-butyl-1,3-benzothiazole;5-tert-butyl-1,3-benzoxazole;6-tert-butyl-1,3-benzoxazole;bis(5-tert-butyl-2,3-dihydro-1H-indene);5-tert-butyl-1H-indazole;3-tert-butylisoquinoline;7-tert-butylisoquinoline;5-tert-butyl-1-methylindazole;5-tert-butyl-1-methylindole;2-tert-butylnaphthalene;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;4-tert-butylpyrimidine;5-tert-butylpyrimidine;3-tert-butylquinoline;6-tert-butylquinoline;6-tert-butyl-1,2,3,4-tetrahydronaphthalene;ethane

C284H463N19O2S — CID 157444548

IUPACtert-butylbenzene;6-tert-butyl-1,3-benzothiazole;5-tert-butyl-1,3-benzoxazole;6-tert-butyl-1,3-benzoxazole;bis(5-tert-butyl-2,3-dihydro-1H-indene);5-tert-butyl-1H-indazole;3-tert-butylisoquinoline;7-tert-butylisoquinoline;5-tert-butyl-1-methylindazole;5-tert-butyl-1-methylindole;2-tert-butylnaphthalene;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;4-tert-butylpyrimidine;5-tert-butylpyrimidine;3-tert-butylquinoline;6-tert-butylquinoline;6-tert-butyl-1,2,3,4-tetrahydronaphthalene;ethane
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)(C)c1cc2ccccc2cn1.CC(C)(C)c1ccc2[nH]ncc2c1.CC(C)(C)c1ccc2c(c1)CCC2.CC(C)(C)c1ccc2c(c1)CCC2.CC(C)(C)c1ccc2c(c1)CCCC2.CC(C)(C)c1ccc2ccccc2c1.CC(C)(C)c1ccc2ccncc2c1.CC(C)(C)c1ccc2ncccc2c1.CC(C)(C)c1ccc2ncoc2c1.CC(C)(C)c1ccc2ncsc2c1.CC(C)(C)c1ccc2ocnc2c1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccn1.CC(C)(C)c1cccnc1.CC(C)(C)c1ccncc1.CC(C)(C)c1ccncn1.CC(C)(C)c1cnc2ccccc2c1.CC(C)(C)c1cncnc1.Cn1ccc2cc(C(C)(C)C)ccc21.Cn1ncc2cc(C(C)(C)C)ccc21
InChIInChI=1S/C14H20.C14H16.C13H17N.4C13H15N.2C13H18.C12H16N2.C11H14N2.2C11H13NO.C11H13NS.C10H14.3C9H13N.2C8H12N2.28C2H6/c2*1-14(2,3)13-9-8-11-6-4-5-7-12(11)10-13;1-13(2,3)11-5-6-12-10(9-11)7-8-14(12)4;1-13(2,3)12-5-4-10-6-7-14-9-11(10)8-12;1-13(2,3)11-6-7-12-10(9-11)5-4-8-14-12;1-13(2,3)11-8-10-6-4-5-7-12(10)14-9-11;1-13(2,3)12-8-10-6-4-5-7-11(10)9-14-12;2*1-13(2,3)12-8-7-10-5-4-6-11(10)9-12;1-12(2,3)10-5-6-11-9(7-10)8-13-14(11)4;1-11(2,3)9-4-5-10-8(6-9)7-12-13-10;1-11(2,3)8-4-5-10-9(6-8)12-7-13-10;2*1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;1-10(2,3)9-7-5-4-6-8-9;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;1-8(2,3)7-4-9-6-10-5-7;1-8(2,3)7-4-5-9-6-10-7;28*1-2/h8-10H,4-7H2,1-3H3;4-10H,1-3H3;5-9H,1-4H3;4*4-9H,1-3H3;2*7-9H,4-6H2,1-3H3;5-8H,1-4H3;4-7H,1-3H3,(H,12,13);3*4-7H,1-3H3;4-8H,1-3H3;3*4-7H,1-3H3;2*4-6H,1-3H3;28*1-2H3
InChIKeyBSBIWEQTBKDGIU-UHFFFAOYSA-N
MW4208.03 g/mol
LogP90.53
Rot. Bonds

About tert-butylbenzene;6-tert-butyl-1,3-benzothiazole;5-tert-butyl-1,3-benzoxazole;6-tert-butyl-1,3-benzoxazole;bis(5-tert-butyl-2,3-dihydro-1H-indene);5-tert-butyl-1H-indazole;3-tert-butylisoquinoline;7-tert-butylisoquinoline;5-tert-butyl-1-methylindazole;5-tert-butyl-1-methylindole;2-tert-butylnaphthalene;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;4-tert-butylpyrimidine;5-tert-butylpyrimidine;3-tert-butylquinoline;6-tert-butylquinoline;6-tert-butyl-1,2,3,4-tetrahydronaphthalene;ethane

tert-butylbenzene;6-tert-butyl-1,3-benzothiazole;5-tert-butyl-1,3-benzoxazole;6-tert-butyl-1,3-benzoxazole;bis(5-tert-butyl-2,3-dihydro-1H-indene);5-tert-butyl-1H-indazole;3-tert-butylisoquinoline;7-tert-butylisoquinoline;5-tert-butyl-1-methylindazole;5-tert-butyl-1-methylindole;2-tert-butylnaphthalene;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;4-tert-butylpyrimidine;5-tert-butylpyrimidine;3-tert-butylquinoline;6-tert-butylquinoline;6-tert-butyl-1,2,3,4-tetrahydronaphthalene;ethane (PubChem CID 157444548) has the molecular formula C284H463N19O2S and a molecular weight of 4208.03 g/mol. Its IUPAC name is tert-butylbenzene;6-tert-butyl-1,3-benzothiazole;5-tert-butyl-1,3-benzoxazole;6-tert-butyl-1,3-benzoxazole;bis(5-tert-butyl-2,3-dihydro-1H-indene);5-tert-butyl-1H-indazole;3-tert-butylisoquinoline;7-tert-butylisoquinoline;5-tert-butyl-1-methylindazole;5-tert-butyl-1-methylindole;2-tert-butylnaphthalene;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;4-tert-butylpyrimidine;5-tert-butylpyrimidine;3-tert-butylquinoline;6-tert-butylquinoline;6-tert-butyl-1,2,3,4-tetrahydronaphthalene;ethane.

Molecular Properties

Compound Nametert-butylbenzene;6-tert-butyl-1,3-benzothiazole;5-tert-butyl-1,3-benzoxazole;6-tert-butyl-1,3-benzoxazole;bis(5-tert-butyl-2,3-dihydro-1H-indene);5-tert-butyl-1H-indazole;3-tert-butylisoquinoline;7-tert-butylisoquinoline;5-tert-butyl-1-methylindazole;5-tert-butyl-1-methylindole;2-tert-butylnaphthalene;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;4-tert-butylpyrimidine;5-tert-butylpyrimidine;3-tert-butylquinoline;6-tert-butylquinoline;6-tert-butyl-1,2,3,4-tetrahydronaphthalene;ethane
PubChem CID157444548
Molecular FormulaC284H463N19O2S
Molecular Weight4208.03 g/mol
Exact Mass4204.64
IUPAC Nametert-butylbenzene;6-tert-butyl-1,3-benzothiazole;5-tert-butyl-1,3-benzoxazole;6-tert-butyl-1,3-benzoxazole;bis(5-tert-butyl-2,3-dihydro-1H-indene);5-tert-butyl-1H-indazole;3-tert-butylisoquinoline;7-tert-butylisoquinoline;5-tert-butyl-1-methylindazole;5-tert-butyl-1-methylindole;2-tert-butylnaphthalene;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;4-tert-butylpyrimidine;5-tert-butylpyrimidine;3-tert-butylquinoline;6-tert-butylquinoline;6-tert-butyl-1,2,3,4-tetrahydronaphthalene;ethane
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)(C)c1cc2ccccc2cn1.CC(C)(C)c1ccc2[nH]ncc2c1.CC(C)(C)c1ccc2c(c1)CCC2.CC(C)(C)c1ccc2c(c1)CCC2.CC(C)(C)c1ccc2c(c1)CCCC2.CC(C)(C)c1ccc2ccccc2c1.CC(C)(C)c1ccc2ccncc2c1.CC(C)(C)c1ccc2ncccc2c1.CC(C)(C)c1ccc2ncoc2c1.CC(C)(C)c1ccc2ncsc2c1.CC(C)(C)c1ccc2ocnc2c1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccn1.CC(C)(C)c1cccnc1.CC(C)(C)c1ccncc1.CC(C)(C)c1ccncn1.CC(C)(C)c1cnc2ccccc2c1.CC(C)(C)c1cncnc1.Cn1ccc2cc(C(C)(C)C)ccc21.Cn1ncc2cc(C(C)(C)C)ccc21
InChIInChI=1S/C14H20.C14H16.C13H17N.4C13H15N.2C13H18.C12H16N2.C11H14N2.2C11H13NO.C11H13NS.C10H14.3C9H13N.2C8H12N2.28C2H6/c2*1-14(2,3)13-9-8-11-6-4-5-7-12(11)10-13;1-13(2,3)11-5-6-12-10(9-11)7-8-14(12)4;1-13(2,3)12-5-4-10-6-7-14-9-11(10)8-12;1-13(2,3)11-6-7-12-10(9-11)5-4-8-14-12;1-13(2,3)11-8-10-6-4-5-7-12(10)14-9-11;1-13(2,3)12-8-10-6-4-5-7-11(10)9-14-12;2*1-13(2,3)12-8-7-10-5-4-6-11(10)9-12;1-12(2,3)10-5-6-11-9(7-10)8-13-14(11)4;1-11(2,3)9-4-5-10-8(6-9)7-12-13-10;1-11(2,3)8-4-5-10-9(6-8)12-7-13-10;2*1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;1-10(2,3)9-7-5-4-6-8-9;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;1-8(2,3)7-4-9-6-10-5-7;1-8(2,3)7-4-5-9-6-10-7;28*1-2/h8-10H,4-7H2,1-3H3;4-10H,1-3H3;5-9H,1-4H3;4*4-9H,1-3H3;2*7-9H,4-6H2,1-3H3;5-8H,1-4H3;4-7H,1-3H3,(H,12,13);3*4-7H,1-3H3;4-8H,1-3H3;3*4-7H,1-3H3;2*4-6H,1-3H3;28*1-2H3
InChIKeyBSBIWEQTBKDGIU-UHFFFAOYSA-N
XLogP90.53
TPSA258.17 Ų
H-Bond Donors1
H-Bond Acceptors21
Rotatable Bonds
Heavy Atoms306
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004208.03
LogP ≤ 590.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1021

Analyze tert-butylbenzene;6-tert-butyl-1,3-benzothiazole;5-tert-butyl-1,3-benzoxazole;6-tert-butyl-1,3-benzoxazole;bis(5-tert-butyl-2,3-dihydro-1H-indene);5-tert-butyl-1H-indazole;3-tert-butylisoquinoline;7-tert-butylisoquinoline;5-tert-butyl-1-methylindazole;5-tert-butyl-1-methylindole;2-tert-butylnaphthalene;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;4-tert-butylpyrimidine;5-tert-butylpyrimidine;3-tert-butylquinoline;6-tert-butylquinoline;6-tert-butyl-1,2,3,4-tetrahydronaphthalene;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butylbenzene;6-tert-butyl-1,3-benzothiazole;5-tert-butyl-1,3-benzoxazole;6-tert-butyl-1,3-benzoxazole;bis(5-tert-butyl-2,3-dihydro-1H-indene);5-tert-butyl-1H-indazole;3-tert-butylisoquinoline;7-tert-butylisoquinoline;5-tert-butyl-1-methylindazole;5-tert-butyl-1-methylindole;2-tert-butylnaphthalene;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;4-tert-butylpyrimidine;5-tert-butylpyrimidine;3-tert-butylquinoline;6-tert-butylquinoline;6-tert-butyl-1,2,3,4-tetrahydronaphthalene;ethane?
The IUPAC name of tert-butylbenzene;6-tert-butyl-1,3-benzothiazole;5-tert-butyl-1,3-benzoxazole;6-tert-butyl-1,3-benzoxazole;bis(5-tert-butyl-2,3-dihydro-1H-indene);5-tert-butyl-1H-indazole;3-tert-butylisoquinoline;7-tert-butylisoquinoline;5-tert-butyl-1-methylindazole;5-tert-butyl-1-methylindole;2-tert-butylnaphthalene;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;4-tert-butylpyrimidine;5-tert-butylpyrimidine;3-tert-butylquinoline;6-tert-butylquinoline;6-tert-butyl-1,2,3,4-tetrahydronaphthalene;ethane (CID 157444548) is tert-butylbenzene;6-tert-butyl-1,3-benzothiazole;5-tert-butyl-1,3-benzoxazole;6-tert-butyl-1,3-benzoxazole;bis(5-tert-butyl-2,3-dihydro-1H-indene);5-tert-butyl-1H-indazole;3-tert-butylisoquinoline;7-tert-butylisoquinoline;5-tert-butyl-1-methylindazole;5-tert-butyl-1-methylindole;2-tert-butylnaphthalene;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;4-tert-butylpyrimidine;5-tert-butylpyrimidine;3-tert-butylquinoline;6-tert-butylquinoline;6-tert-butyl-1,2,3,4-tetrahydronaphthalene;ethane.
What is the SMILES notation for tert-butylbenzene;6-tert-butyl-1,3-benzothiazole;5-tert-butyl-1,3-benzoxazole;6-tert-butyl-1,3-benzoxazole;bis(5-tert-butyl-2,3-dihydro-1H-indene);5-tert-butyl-1H-indazole;3-tert-butylisoquinoline;7-tert-butylisoquinoline;5-tert-butyl-1-methylindazole;5-tert-butyl-1-methylindole;2-tert-butylnaphthalene;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;4-tert-butylpyrimidine;5-tert-butylpyrimidine;3-tert-butylquinoline;6-tert-butylquinoline;6-tert-butyl-1,2,3,4-tetrahydronaphthalene;ethane?
The canonical SMILES for tert-butylbenzene;6-tert-butyl-1,3-benzothiazole;5-tert-butyl-1,3-benzoxazole;6-tert-butyl-1,3-benzoxazole;bis(5-tert-butyl-2,3-dihydro-1H-indene);5-tert-butyl-1H-indazole;3-tert-butylisoquinoline;7-tert-butylisoquinoline;5-tert-butyl-1-methylindazole;5-tert-butyl-1-methylindole;2-tert-butylnaphthalene;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;4-tert-butylpyrimidine;5-tert-butylpyrimidine;3-tert-butylquinoline;6-tert-butylquinoline;6-tert-butyl-1,2,3,4-tetrahydronaphthalene;ethane is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)(C)c1cc2ccccc2cn1.CC(C)(C)c1ccc2[nH]ncc2c1.CC(C)(C)c1ccc2c(c1)CCC2.CC(C)(C)c1ccc2c(c1)CCC2.CC(C)(C)c1ccc2c(c1)CCCC2.CC(C)(C)c1ccc2ccccc2c1.CC(C)(C)c1ccc2ccncc2c1.CC(C)(C)c1ccc2ncccc2c1.CC(C)(C)c1ccc2ncoc2c1.CC(C)(C)c1ccc2ncsc2c1.CC(C)(C)c1ccc2ocnc2c1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccn1.CC(C)(C)c1cccnc1.CC(C)(C)c1ccncc1.CC(C)(C)c1ccncn1.CC(C)(C)c1cnc2ccccc2c1.CC(C)(C)c1cncnc1.Cn1ccc2cc(C(C)(C)C)ccc21.Cn1ncc2cc(C(C)(C)C)ccc21.
What is the InChIKey of tert-butylbenzene;6-tert-butyl-1,3-benzothiazole;5-tert-butyl-1,3-benzoxazole;6-tert-butyl-1,3-benzoxazole;bis(5-tert-butyl-2,3-dihydro-1H-indene);5-tert-butyl-1H-indazole;3-tert-butylisoquinoline;7-tert-butylisoquinoline;5-tert-butyl-1-methylindazole;5-tert-butyl-1-methylindole;2-tert-butylnaphthalene;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;4-tert-butylpyrimidine;5-tert-butylpyrimidine;3-tert-butylquinoline;6-tert-butylquinoline;6-tert-butyl-1,2,3,4-tetrahydronaphthalene;ethane?
The InChIKey is BSBIWEQTBKDGIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20.C14H16.C13H17N.4C13H15N.2C13H18.C12H16N2.C11H14N2.2C11H13NO.C11H13NS.C10H14.3C9H13N.2C8H12N2.28C2H6/c2*1-14(2,3)13-9-8-11-6-4-5-7-12(11)10-13;1-13(2,3)11-5-6-12-10(9-11)7-8-14(12)4;1-13(2,3)12-5-4-10-6-7-14-9-11(10)8-12;1-13(2,3)11-6-7-12-10(9-11)5-4-8-14-12;1-13(2,3)11-8-10-6-4-5-7-12(10)14-9-11;1-13(2,3)12-8-10-6-4-5-7-11(10)9-14-12;2*1-13(2,3)12-8-7-10-5-4-6-11(10)9-12;1-12(2,3)10-5-6-11-9(7-10)8-13-14(11)4;1-11(2,3)9-4-5-10-8(6-9)7-12-13-10;1-11(2,3)8-4-5-10-9(6-8)12-7-13-10;2*1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;1-10(2,3)9-7-5-4-6-8-9;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;1-8(2,3)7-4-9-6-10-5-7;1-8(2,3)7-4-5-9-6-10-7;28*1-2/h8-10H,4-7H2,1-3H3;4-10H,1-3H3;5-9H,1-4H3;4*4-9H,1-3H3;2*7-9H,4-6H2,1-3H3;5-8H,1-4H3;4-7H,1-3H3,(H,12,13);3*4-7H,1-3H3;4-8H,1-3H3;3*4-7H,1-3H3;2*4-6H,1-3H3;28*1-2H3.
What are the key properties of tert-butylbenzene;6-tert-butyl-1,3-benzothiazole;5-tert-butyl-1,3-benzoxazole;6-tert-butyl-1,3-benzoxazole;bis(5-tert-butyl-2,3-dihydro-1H-indene);5-tert-butyl-1H-indazole;3-tert-butylisoquinoline;7-tert-butylisoquinoline;5-tert-butyl-1-methylindazole;5-tert-butyl-1-methylindole;2-tert-butylnaphthalene;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;4-tert-butylpyrimidine;5-tert-butylpyrimidine;3-tert-butylquinoline;6-tert-butylquinoline;6-tert-butyl-1,2,3,4-tetrahydronaphthalene;ethane?
tert-butylbenzene;6-tert-butyl-1,3-benzothiazole;5-tert-butyl-1,3-benzoxazole;6-tert-butyl-1,3-benzoxazole;bis(5-tert-butyl-2,3-dihydro-1H-indene);5-tert-butyl-1H-indazole;3-tert-butylisoquinoline;7-tert-butylisoquinoline;5-tert-butyl-1-methylindazole;5-tert-butyl-1-methylindole;2-tert-butylnaphthalene;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;4-tert-butylpyrimidine;5-tert-butylpyrimidine;3-tert-butylquinoline;6-tert-butylquinoline;6-tert-butyl-1,2,3,4-tetrahydronaphthalene;ethane has a molecular weight of 4208.03 g/mol, XLogP of 90.53, 0 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butylbenzene;6-tert-butyl-1,3-benzothiazole;5-tert-butyl-1,3-benzoxazole;6-tert-butyl-1,3-benzoxazole;bis(5-tert-butyl-2,3-dihydro-1H-indene);5-tert-butyl-1H-indazole;3-tert-butylisoquinoline;7-tert-butylisoquinoline;5-tert-butyl-1-methylindazole;5-tert-butyl-1-methylindole;2-tert-butylnaphthalene;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;4-tert-butylpyrimidine;5-tert-butylpyrimidine;3-tert-butylquinoline;6-tert-butylquinoline;6-tert-butyl-1,2,3,4-tetrahydronaphthalene;ethane is sourced from PubChem (CID 157444548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).