tetrakis(1,4-dimethylcyclohexane);2,5-dimethyl-1,3-dioxane;bis(2,5-dimethylpyrimidine);methane;bis(1,2,3,5-tetramethylbenzene)

C81H164N4O2 — CID 160544894

About tetrakis(1,4-dimethylcyclohexane);2,5-dimethyl-1,3-dioxane;bis(2,5-dimethylpyrimidine);methane;bis(1,2,3,5-tetramethylbenzene)

tetrakis(1,4-dimethylcyclohexane);2,5-dimethyl-1,3-dioxane;bis(2,5-dimethylpyrimidine);methane;bis(1,2,3,5-tetramethylbenzene) (PubChem CID 160544894) has the molecular formula C81H164N4O2 and a molecular weight of 1226.23 g/mol. Its IUPAC name is tetrakis(1,4-dimethylcyclohexane);2,5-dimethyl-1,3-dioxane;bis(2,5-dimethylpyrimidine);methane;bis(1,2,3,5-tetramethylbenzene).

Molecular Properties

• Compound Name: tetrakis(1,4-dimethylcyclohexane);2,5-dimethyl-1,3-dioxane;bis(2,5-dimethylpyrimidine);methane;bis(1,2,3,5-tetramethylbenzene)
• PubChem CID: 160544894
• Molecular Formula: C81H164N4O2
• Molecular Weight: 1226.23 g/mol
• Exact Mass: 1225.29
• IUPAC Name: tetrakis(1,4-dimethylcyclohexane);2,5-dimethyl-1,3-dioxane;bis(2,5-dimethylpyrimidine);methane;bis(1,2,3,5-tetramethylbenzene)
• SMILES: C.C.C.C.C.C.C.C.C.C.C.CC1CCC(C)CC1.CC1CCC(C)CC1.CC1CCC(C)CC1.CC1CCC(C)CC1.CC1COC(C)OC1.Cc1cc(C)c(C)c(C)c1.Cc1cc(C)c(C)c(C)c1.Cc1cnc(C)nc1.Cc1cnc(C)nc1
• InChI: InChI=1S/2C10H14.4C8H16.2C6H8N2.C6H12O2.11CH4/c2*1-7-5-8(2)10(4)9(3)6-7;4*1-7-3-5-8(2)6-4-7;3*1-5-3-7-6(2)8-4-5;;;;;;;;;;;/h2*5-6H,1-4H3;4*7-8H,3-6H2,1-2H3;2*3-4H,1-2H3;5-6H,3-4H2,1-2H3;11*1H4
• InChIKey: QXHGAQHBZUPAQH-UHFFFAOYSA-N
• XLogP: 27.37
• TPSA: 70.02 Ų
• H-Bond Acceptors: 6
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1226.23
LogP ≤ 5	27.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tetrakis(1,4-dimethylcyclohexane);2,5-dimethyl-1,3-dioxane;bis(2,5-dimethylpyrimidine);methane;bis(1,2,3,5-tetramethylbenzene)?

The IUPAC name of tetrakis(1,4-dimethylcyclohexane);2,5-dimethyl-1,3-dioxane;bis(2,5-dimethylpyrimidine);methane;bis(1,2,3,5-tetramethylbenzene) (CID 160544894) is tetrakis(1,4-dimethylcyclohexane);2,5-dimethyl-1,3-dioxane;bis(2,5-dimethylpyrimidine);methane;bis(1,2,3,5-tetramethylbenzene).

What is the SMILES notation for tetrakis(1,4-dimethylcyclohexane);2,5-dimethyl-1,3-dioxane;bis(2,5-dimethylpyrimidine);methane;bis(1,2,3,5-tetramethylbenzene)?

The canonical SMILES for tetrakis(1,4-dimethylcyclohexane);2,5-dimethyl-1,3-dioxane;bis(2,5-dimethylpyrimidine);methane;bis(1,2,3,5-tetramethylbenzene) is C.C.C.C.C.C.C.C.C.C.C.CC1CCC(C)CC1.CC1CCC(C)CC1.CC1CCC(C)CC1.CC1CCC(C)CC1.CC1COC(C)OC1.Cc1cc(C)c(C)c(C)c1.Cc1cc(C)c(C)c(C)c1.Cc1cnc(C)nc1.Cc1cnc(C)nc1.

What is the InChIKey of tetrakis(1,4-dimethylcyclohexane);2,5-dimethyl-1,3-dioxane;bis(2,5-dimethylpyrimidine);methane;bis(1,2,3,5-tetramethylbenzene)?

The InChIKey is QXHGAQHBZUPAQH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H14.4C8H16.2C6H8N2.C6H12O2.11CH4/c2*1-7-5-8(2)10(4)9(3)6-7;4*1-7-3-5-8(2)6-4-7;3*1-5-3-7-6(2)8-4-5;;;;;;;;;;;/h2*5-6H,1-4H3;4*7-8H,3-6H2,1-2H3;2*3-4H,1-2H3;5-6H,3-4H2,1-2H3;11*1H4.

What are the key properties of tetrakis(1,4-dimethylcyclohexane);2,5-dimethyl-1,3-dioxane;bis(2,5-dimethylpyrimidine);methane;bis(1,2,3,5-tetramethylbenzene)?

tetrakis(1,4-dimethylcyclohexane);2,5-dimethyl-1,3-dioxane;bis(2,5-dimethylpyrimidine);methane;bis(1,2,3,5-tetramethylbenzene) has a molecular weight of 1226.23 g/mol, XLogP of 27.37, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tetrakis(1,4-dimethylcyclohexane);2,5-dimethyl-1,3-dioxane;bis(2,5-dimethylpyrimidine);methane;bis(1,2,3,5-tetramethylbenzene) is sourced from PubChem (CID 160544894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).