1,4-ditert-butylbenzene;2,6-ditert-butyl-1-benzothiophene;1,4-ditert-butylcyclopenta-1,3-diene;2,5-ditert-butylfuran;2,6-ditert-butyl-1H-indole;2,5-ditert-butyl-1-methylpyrrole;2,5-ditert-butylpyrazine;2,5-ditert-butylpyridine;2,5-ditert-butylpyrimidine;2,5-ditert-butylthiophene

C133H213N7OS2 — CID 165016009

IUPAC1,4-ditert-butylbenzene;2,6-ditert-butyl-1-benzothiophene;1,4-ditert-butylcyclopenta-1,3-diene;2,5-ditert-butylfuran;2,6-ditert-butyl-1H-indole;2,5-ditert-butyl-1-methylpyrrole;2,5-ditert-butylpyrazine;2,5-ditert-butylpyridine;2,5-ditert-butylpyrimidine;2,5-ditert-butylthiophene
SMILESCC(C)(C)C1=CC=C(C(C)(C)C)C1.CC(C)(C)c1ccc(C(C)(C)C)cc1.CC(C)(C)c1ccc(C(C)(C)C)nc1.CC(C)(C)c1ccc(C(C)(C)C)o1.CC(C)(C)c1ccc(C(C)(C)C)s1.CC(C)(C)c1ccc2cc(C(C)(C)C)[nH]c2c1.CC(C)(C)c1ccc2cc(C(C)(C)C)sc2c1.CC(C)(C)c1cnc(C(C)(C)C)cn1.CC(C)(C)c1cnc(C(C)(C)C)nc1.Cn1c(C(C)(C)C)ccc1C(C)(C)C
InChIInChI=1S/C16H23N.C16H22S.C14H22.C13H23N.C13H21N.C13H22.2C12H20N2.C12H20O.C12H20S/c2*1-15(2,3)12-8-7-11-9-14(16(4,5)6)17-13(11)10-12;1-13(2,3)11-7-9-12(10-8-11)14(4,5)6;1-12(2,3)10-8-9-11(14(10)7)13(4,5)6;1-12(2,3)10-7-8-11(14-9-10)13(4,5)6;1-12(2,3)10-7-8-11(9-10)13(4,5)6;1-11(2,3)9-7-14-10(8-13-9)12(4,5)6;1-11(2,3)9-7-13-10(14-8-9)12(4,5)6;2*1-11(2,3)9-7-8-10(13-9)12(4,5)6/h7-10,17H,1-6H3;7-10H,1-6H3;7-10H,1-6H3;8-9H,1-7H3;7-9H,1-6H3;7-8H,9H2,1-6H3;2*7-8H,1-6H3;2*7-8H,1-6H3
InChIKeyKKUKWZLIDSMHAI-UHFFFAOYSA-N
MW1990.35 g/mol
LogP40.53
Rot. Bonds

About 1,4-ditert-butylbenzene;2,6-ditert-butyl-1-benzothiophene;1,4-ditert-butylcyclopenta-1,3-diene;2,5-ditert-butylfuran;2,6-ditert-butyl-1H-indole;2,5-ditert-butyl-1-methylpyrrole;2,5-ditert-butylpyrazine;2,5-ditert-butylpyridine;2,5-ditert-butylpyrimidine;2,5-ditert-butylthiophene

1,4-ditert-butylbenzene;2,6-ditert-butyl-1-benzothiophene;1,4-ditert-butylcyclopenta-1,3-diene;2,5-ditert-butylfuran;2,6-ditert-butyl-1H-indole;2,5-ditert-butyl-1-methylpyrrole;2,5-ditert-butylpyrazine;2,5-ditert-butylpyridine;2,5-ditert-butylpyrimidine;2,5-ditert-butylthiophene (PubChem CID 165016009) has the molecular formula C133H213N7OS2 and a molecular weight of 1990.35 g/mol. Its IUPAC name is 1,4-ditert-butylbenzene;2,6-ditert-butyl-1-benzothiophene;1,4-ditert-butylcyclopenta-1,3-diene;2,5-ditert-butylfuran;2,6-ditert-butyl-1H-indole;2,5-ditert-butyl-1-methylpyrrole;2,5-ditert-butylpyrazine;2,5-ditert-butylpyridine;2,5-ditert-butylpyrimidine;2,5-ditert-butylthiophene.

Molecular Properties

Compound Name1,4-ditert-butylbenzene;2,6-ditert-butyl-1-benzothiophene;1,4-ditert-butylcyclopenta-1,3-diene;2,5-ditert-butylfuran;2,6-ditert-butyl-1H-indole;2,5-ditert-butyl-1-methylpyrrole;2,5-ditert-butylpyrazine;2,5-ditert-butylpyridine;2,5-ditert-butylpyrimidine;2,5-ditert-butylthiophene
PubChem CID165016009
Molecular FormulaC133H213N7OS2
Molecular Weight1990.35 g/mol
Exact Mass1988.63
IUPAC Name1,4-ditert-butylbenzene;2,6-ditert-butyl-1-benzothiophene;1,4-ditert-butylcyclopenta-1,3-diene;2,5-ditert-butylfuran;2,6-ditert-butyl-1H-indole;2,5-ditert-butyl-1-methylpyrrole;2,5-ditert-butylpyrazine;2,5-ditert-butylpyridine;2,5-ditert-butylpyrimidine;2,5-ditert-butylthiophene
SMILESCC(C)(C)C1=CC=C(C(C)(C)C)C1.CC(C)(C)c1ccc(C(C)(C)C)cc1.CC(C)(C)c1ccc(C(C)(C)C)nc1.CC(C)(C)c1ccc(C(C)(C)C)o1.CC(C)(C)c1ccc(C(C)(C)C)s1.CC(C)(C)c1ccc2cc(C(C)(C)C)[nH]c2c1.CC(C)(C)c1ccc2cc(C(C)(C)C)sc2c1.CC(C)(C)c1cnc(C(C)(C)C)cn1.CC(C)(C)c1cnc(C(C)(C)C)nc1.Cn1c(C(C)(C)C)ccc1C(C)(C)C
InChIInChI=1S/C16H23N.C16H22S.C14H22.C13H23N.C13H21N.C13H22.2C12H20N2.C12H20O.C12H20S/c2*1-15(2,3)12-8-7-11-9-14(16(4,5)6)17-13(11)10-12;1-13(2,3)11-7-9-12(10-8-11)14(4,5)6;1-12(2,3)10-8-9-11(14(10)7)13(4,5)6;1-12(2,3)10-7-8-11(14-9-10)13(4,5)6;1-12(2,3)10-7-8-11(9-10)13(4,5)6;1-11(2,3)9-7-14-10(8-13-9)12(4,5)6;1-11(2,3)9-7-13-10(14-8-9)12(4,5)6;2*1-11(2,3)9-7-8-10(13-9)12(4,5)6/h7-10,17H,1-6H3;7-10H,1-6H3;7-10H,1-6H3;8-9H,1-7H3;7-9H,1-6H3;7-8H,9H2,1-6H3;2*7-8H,1-6H3;2*7-8H,1-6H3
InChIKeyKKUKWZLIDSMHAI-UHFFFAOYSA-N
XLogP40.53
TPSA98.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms143
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001990.35
LogP ≤ 540.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1,4-ditert-butylbenzene;2,6-ditert-butyl-1-benzothiophene;1,4-ditert-butylcyclopenta-1,3-diene;2,5-ditert-butylfuran;2,6-ditert-butyl-1H-indole;2,5-ditert-butyl-1-methylpyrrole;2,5-ditert-butylpyrazine;2,5-ditert-butylpyridine;2,5-ditert-butylpyrimidine;2,5-ditert-butylthiophene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,4-ditert-butylbenzene;2,6-ditert-butyl-1-benzothiophene;1,4-ditert-butylcyclopenta-1,3-diene;2,5-ditert-butylfuran;2,6-ditert-butyl-1H-indole;2,5-ditert-butyl-1-methylpyrrole;2,5-ditert-butylpyrazine;2,5-ditert-butylpyridine;2,5-ditert-butylpyrimidine;2,5-ditert-butylthiophene?
The IUPAC name of 1,4-ditert-butylbenzene;2,6-ditert-butyl-1-benzothiophene;1,4-ditert-butylcyclopenta-1,3-diene;2,5-ditert-butylfuran;2,6-ditert-butyl-1H-indole;2,5-ditert-butyl-1-methylpyrrole;2,5-ditert-butylpyrazine;2,5-ditert-butylpyridine;2,5-ditert-butylpyrimidine;2,5-ditert-butylthiophene (CID 165016009) is 1,4-ditert-butylbenzene;2,6-ditert-butyl-1-benzothiophene;1,4-ditert-butylcyclopenta-1,3-diene;2,5-ditert-butylfuran;2,6-ditert-butyl-1H-indole;2,5-ditert-butyl-1-methylpyrrole;2,5-ditert-butylpyrazine;2,5-ditert-butylpyridine;2,5-ditert-butylpyrimidine;2,5-ditert-butylthiophene.
What is the SMILES notation for 1,4-ditert-butylbenzene;2,6-ditert-butyl-1-benzothiophene;1,4-ditert-butylcyclopenta-1,3-diene;2,5-ditert-butylfuran;2,6-ditert-butyl-1H-indole;2,5-ditert-butyl-1-methylpyrrole;2,5-ditert-butylpyrazine;2,5-ditert-butylpyridine;2,5-ditert-butylpyrimidine;2,5-ditert-butylthiophene?
The canonical SMILES for 1,4-ditert-butylbenzene;2,6-ditert-butyl-1-benzothiophene;1,4-ditert-butylcyclopenta-1,3-diene;2,5-ditert-butylfuran;2,6-ditert-butyl-1H-indole;2,5-ditert-butyl-1-methylpyrrole;2,5-ditert-butylpyrazine;2,5-ditert-butylpyridine;2,5-ditert-butylpyrimidine;2,5-ditert-butylthiophene is CC(C)(C)C1=CC=C(C(C)(C)C)C1.CC(C)(C)c1ccc(C(C)(C)C)cc1.CC(C)(C)c1ccc(C(C)(C)C)nc1.CC(C)(C)c1ccc(C(C)(C)C)o1.CC(C)(C)c1ccc(C(C)(C)C)s1.CC(C)(C)c1ccc2cc(C(C)(C)C)[nH]c2c1.CC(C)(C)c1ccc2cc(C(C)(C)C)sc2c1.CC(C)(C)c1cnc(C(C)(C)C)cn1.CC(C)(C)c1cnc(C(C)(C)C)nc1.Cn1c(C(C)(C)C)ccc1C(C)(C)C.
What is the InChIKey of 1,4-ditert-butylbenzene;2,6-ditert-butyl-1-benzothiophene;1,4-ditert-butylcyclopenta-1,3-diene;2,5-ditert-butylfuran;2,6-ditert-butyl-1H-indole;2,5-ditert-butyl-1-methylpyrrole;2,5-ditert-butylpyrazine;2,5-ditert-butylpyridine;2,5-ditert-butylpyrimidine;2,5-ditert-butylthiophene?
The InChIKey is KKUKWZLIDSMHAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N.C16H22S.C14H22.C13H23N.C13H21N.C13H22.2C12H20N2.C12H20O.C12H20S/c2*1-15(2,3)12-8-7-11-9-14(16(4,5)6)17-13(11)10-12;1-13(2,3)11-7-9-12(10-8-11)14(4,5)6;1-12(2,3)10-8-9-11(14(10)7)13(4,5)6;1-12(2,3)10-7-8-11(14-9-10)13(4,5)6;1-12(2,3)10-7-8-11(9-10)13(4,5)6;1-11(2,3)9-7-14-10(8-13-9)12(4,5)6;1-11(2,3)9-7-13-10(14-8-9)12(4,5)6;2*1-11(2,3)9-7-8-10(13-9)12(4,5)6/h7-10,17H,1-6H3;7-10H,1-6H3;7-10H,1-6H3;8-9H,1-7H3;7-9H,1-6H3;7-8H,9H2,1-6H3;2*7-8H,1-6H3;2*7-8H,1-6H3.
What are the key properties of 1,4-ditert-butylbenzene;2,6-ditert-butyl-1-benzothiophene;1,4-ditert-butylcyclopenta-1,3-diene;2,5-ditert-butylfuran;2,6-ditert-butyl-1H-indole;2,5-ditert-butyl-1-methylpyrrole;2,5-ditert-butylpyrazine;2,5-ditert-butylpyridine;2,5-ditert-butylpyrimidine;2,5-ditert-butylthiophene?
1,4-ditert-butylbenzene;2,6-ditert-butyl-1-benzothiophene;1,4-ditert-butylcyclopenta-1,3-diene;2,5-ditert-butylfuran;2,6-ditert-butyl-1H-indole;2,5-ditert-butyl-1-methylpyrrole;2,5-ditert-butylpyrazine;2,5-ditert-butylpyridine;2,5-ditert-butylpyrimidine;2,5-ditert-butylthiophene has a molecular weight of 1990.35 g/mol, XLogP of 40.53, 0 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-ditert-butylbenzene;2,6-ditert-butyl-1-benzothiophene;1,4-ditert-butylcyclopenta-1,3-diene;2,5-ditert-butylfuran;2,6-ditert-butyl-1H-indole;2,5-ditert-butyl-1-methylpyrrole;2,5-ditert-butylpyrazine;2,5-ditert-butylpyridine;2,5-ditert-butylpyrimidine;2,5-ditert-butylthiophene is sourced from PubChem (CID 165016009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).