tris(tert-butylcyclohexane);2-tert-butyl-5-methylfuran;2-tert-butyl-5-methyl-1H-pyrrole;2-tert-butyl-5-methylthiophene;1-tert-butylnaphthalene;2-tert-butylnaphthalene

C85H135NOS — CID 161144093

IUPACtris(tert-butylcyclohexane);2-tert-butyl-5-methylfuran;2-tert-butyl-5-methyl-1H-pyrrole;2-tert-butyl-5-methylthiophene;1-tert-butylnaphthalene;2-tert-butylnaphthalene
SMILESCC(C)(C)C1CCCCC1.CC(C)(C)C1CCCCC1.CC(C)(C)C1CCCCC1.CC(C)(C)c1ccc2ccccc2c1.CC(C)(C)c1cccc2ccccc12.Cc1ccc(C(C)(C)C)[nH]1.Cc1ccc(C(C)(C)C)o1.Cc1ccc(C(C)(C)C)s1
InChIInChI=1S/2C14H16.3C10H20.C9H15N.C9H14O.C9H14S/c1-14(2,3)13-10-6-8-11-7-4-5-9-12(11)13;1-14(2,3)13-9-8-11-6-4-5-7-12(11)10-13;3*1-10(2,3)9-7-5-4-6-8-9;3*1-7-5-6-8(10-7)9(2,3)4/h2*4-10H,1-3H3;3*9H,4-8H2,1-3H3;5-6,10H,1-4H3;2*5-6H,1-4H3
InChIKeyUNVAMFXHUYVWQM-UHFFFAOYSA-N
MW1219.09 g/mol
LogP27.97
Rot. Bonds

About tris(tert-butylcyclohexane);2-tert-butyl-5-methylfuran;2-tert-butyl-5-methyl-1H-pyrrole;2-tert-butyl-5-methylthiophene;1-tert-butylnaphthalene;2-tert-butylnaphthalene

tris(tert-butylcyclohexane);2-tert-butyl-5-methylfuran;2-tert-butyl-5-methyl-1H-pyrrole;2-tert-butyl-5-methylthiophene;1-tert-butylnaphthalene;2-tert-butylnaphthalene (PubChem CID 161144093) has the molecular formula C85H135NOS and a molecular weight of 1219.09 g/mol. Its IUPAC name is tris(tert-butylcyclohexane);2-tert-butyl-5-methylfuran;2-tert-butyl-5-methyl-1H-pyrrole;2-tert-butyl-5-methylthiophene;1-tert-butylnaphthalene;2-tert-butylnaphthalene.

Molecular Properties

Compound Nametris(tert-butylcyclohexane);2-tert-butyl-5-methylfuran;2-tert-butyl-5-methyl-1H-pyrrole;2-tert-butyl-5-methylthiophene;1-tert-butylnaphthalene;2-tert-butylnaphthalene
PubChem CID161144093
Molecular FormulaC85H135NOS
Molecular Weight1219.09 g/mol
Exact Mass1218.03
IUPAC Nametris(tert-butylcyclohexane);2-tert-butyl-5-methylfuran;2-tert-butyl-5-methyl-1H-pyrrole;2-tert-butyl-5-methylthiophene;1-tert-butylnaphthalene;2-tert-butylnaphthalene
SMILESCC(C)(C)C1CCCCC1.CC(C)(C)C1CCCCC1.CC(C)(C)C1CCCCC1.CC(C)(C)c1ccc2ccccc2c1.CC(C)(C)c1cccc2ccccc12.Cc1ccc(C(C)(C)C)[nH]1.Cc1ccc(C(C)(C)C)o1.Cc1ccc(C(C)(C)C)s1
InChIInChI=1S/2C14H16.3C10H20.C9H15N.C9H14O.C9H14S/c1-14(2,3)13-10-6-8-11-7-4-5-9-12(11)13;1-14(2,3)13-9-8-11-6-4-5-7-12(11)10-13;3*1-10(2,3)9-7-5-4-6-8-9;3*1-7-5-6-8(10-7)9(2,3)4/h2*4-10H,1-3H3;3*9H,4-8H2,1-3H3;5-6,10H,1-4H3;2*5-6H,1-4H3
InChIKeyUNVAMFXHUYVWQM-UHFFFAOYSA-N
XLogP27.97
TPSA28.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001219.09
LogP ≤ 527.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tris(tert-butylcyclohexane);2-tert-butyl-5-methylfuran;2-tert-butyl-5-methyl-1H-pyrrole;2-tert-butyl-5-methylthiophene;1-tert-butylnaphthalene;2-tert-butylnaphthalene?
The IUPAC name of tris(tert-butylcyclohexane);2-tert-butyl-5-methylfuran;2-tert-butyl-5-methyl-1H-pyrrole;2-tert-butyl-5-methylthiophene;1-tert-butylnaphthalene;2-tert-butylnaphthalene (CID 161144093) is tris(tert-butylcyclohexane);2-tert-butyl-5-methylfuran;2-tert-butyl-5-methyl-1H-pyrrole;2-tert-butyl-5-methylthiophene;1-tert-butylnaphthalene;2-tert-butylnaphthalene.
What is the SMILES notation for tris(tert-butylcyclohexane);2-tert-butyl-5-methylfuran;2-tert-butyl-5-methyl-1H-pyrrole;2-tert-butyl-5-methylthiophene;1-tert-butylnaphthalene;2-tert-butylnaphthalene?
The canonical SMILES for tris(tert-butylcyclohexane);2-tert-butyl-5-methylfuran;2-tert-butyl-5-methyl-1H-pyrrole;2-tert-butyl-5-methylthiophene;1-tert-butylnaphthalene;2-tert-butylnaphthalene is CC(C)(C)C1CCCCC1.CC(C)(C)C1CCCCC1.CC(C)(C)C1CCCCC1.CC(C)(C)c1ccc2ccccc2c1.CC(C)(C)c1cccc2ccccc12.Cc1ccc(C(C)(C)C)[nH]1.Cc1ccc(C(C)(C)C)o1.Cc1ccc(C(C)(C)C)s1.
What is the InChIKey of tris(tert-butylcyclohexane);2-tert-butyl-5-methylfuran;2-tert-butyl-5-methyl-1H-pyrrole;2-tert-butyl-5-methylthiophene;1-tert-butylnaphthalene;2-tert-butylnaphthalene?
The InChIKey is UNVAMFXHUYVWQM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H16.3C10H20.C9H15N.C9H14O.C9H14S/c1-14(2,3)13-10-6-8-11-7-4-5-9-12(11)13;1-14(2,3)13-9-8-11-6-4-5-7-12(11)10-13;3*1-10(2,3)9-7-5-4-6-8-9;3*1-7-5-6-8(10-7)9(2,3)4/h2*4-10H,1-3H3;3*9H,4-8H2,1-3H3;5-6,10H,1-4H3;2*5-6H,1-4H3.
What are the key properties of tris(tert-butylcyclohexane);2-tert-butyl-5-methylfuran;2-tert-butyl-5-methyl-1H-pyrrole;2-tert-butyl-5-methylthiophene;1-tert-butylnaphthalene;2-tert-butylnaphthalene?
tris(tert-butylcyclohexane);2-tert-butyl-5-methylfuran;2-tert-butyl-5-methyl-1H-pyrrole;2-tert-butyl-5-methylthiophene;1-tert-butylnaphthalene;2-tert-butylnaphthalene has a molecular weight of 1219.09 g/mol, XLogP of 27.97, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tris(tert-butylcyclohexane);2-tert-butyl-5-methylfuran;2-tert-butyl-5-methyl-1H-pyrrole;2-tert-butyl-5-methylthiophene;1-tert-butylnaphthalene;2-tert-butylnaphthalene is sourced from PubChem (CID 161144093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).