1,4-di(propan-2-yl)benzene;bis(2,5-di(propan-2-yl)pyrazine);3,6-di(propan-2-yl)pyridazine;bis(2,5-di(propan-2-yl)pyridine);bis(2,5-di(propan-2-yl)pyrimidine);bis(3,6-di(propan-2-yl)-1,2,4-triazine);methane

C112H202N18 — CID 158648639

IUPAC1,4-di(propan-2-yl)benzene;bis(2,5-di(propan-2-yl)pyrazine);3,6-di(propan-2-yl)pyridazine;bis(2,5-di(propan-2-yl)pyridine);bis(2,5-di(propan-2-yl)pyrimidine);bis(3,6-di(propan-2-yl)-1,2,4-triazine);methane
SMILESC.C.C.C.C.C.C.C.C.C.CC(C)c1ccc(C(C)C)cc1.CC(C)c1ccc(C(C)C)nc1.CC(C)c1ccc(C(C)C)nc1.CC(C)c1ccc(C(C)C)nn1.CC(C)c1cnc(C(C)C)cn1.CC(C)c1cnc(C(C)C)cn1.CC(C)c1cnc(C(C)C)nc1.CC(C)c1cnc(C(C)C)nc1.CC(C)c1cnc(C(C)C)nn1.CC(C)c1cnc(C(C)C)nn1
InChIInChI=1S/C12H18.2C11H17N.5C10H16N2.2C9H15N3.10CH4/c1-9(2)11-5-7-12(8-6-11)10(3)4;2*1-8(2)10-5-6-11(9(3)4)12-7-10;2*1-7(2)9-5-12-10(6-11-9)8(3)4;2*1-7(2)9-5-11-10(8(3)4)12-6-9;1-7(2)9-5-6-10(8(3)4)12-11-9;2*1-6(2)8-5-10-9(7(3)4)12-11-8;;;;;;;;;;/h5-10H,1-4H3;2*5-9H,1-4H3;5*5-8H,1-4H3;2*5-7H,1-4H3;10*1H4
InChIKeyIBGWJJARVHLHHW-UHFFFAOYSA-N
MW1800.97 g/mol
LogP34.81
Rot. Bonds20

About 1,4-di(propan-2-yl)benzene;bis(2,5-di(propan-2-yl)pyrazine);3,6-di(propan-2-yl)pyridazine;bis(2,5-di(propan-2-yl)pyridine);bis(2,5-di(propan-2-yl)pyrimidine);bis(3,6-di(propan-2-yl)-1,2,4-triazine);methane

1,4-di(propan-2-yl)benzene;bis(2,5-di(propan-2-yl)pyrazine);3,6-di(propan-2-yl)pyridazine;bis(2,5-di(propan-2-yl)pyridine);bis(2,5-di(propan-2-yl)pyrimidine);bis(3,6-di(propan-2-yl)-1,2,4-triazine);methane (PubChem CID 158648639) has the molecular formula C112H202N18 and a molecular weight of 1800.97 g/mol. Its IUPAC name is 1,4-di(propan-2-yl)benzene;bis(2,5-di(propan-2-yl)pyrazine);3,6-di(propan-2-yl)pyridazine;bis(2,5-di(propan-2-yl)pyridine);bis(2,5-di(propan-2-yl)pyrimidine);bis(3,6-di(propan-2-yl)-1,2,4-triazine);methane.

Molecular Properties

Compound Name1,4-di(propan-2-yl)benzene;bis(2,5-di(propan-2-yl)pyrazine);3,6-di(propan-2-yl)pyridazine;bis(2,5-di(propan-2-yl)pyridine);bis(2,5-di(propan-2-yl)pyrimidine);bis(3,6-di(propan-2-yl)-1,2,4-triazine);methane
PubChem CID158648639
Molecular FormulaC112H202N18
Molecular Weight1800.97 g/mol
Exact Mass1799.64
IUPAC Name1,4-di(propan-2-yl)benzene;bis(2,5-di(propan-2-yl)pyrazine);3,6-di(propan-2-yl)pyridazine;bis(2,5-di(propan-2-yl)pyridine);bis(2,5-di(propan-2-yl)pyrimidine);bis(3,6-di(propan-2-yl)-1,2,4-triazine);methane
SMILESC.C.C.C.C.C.C.C.C.C.CC(C)c1ccc(C(C)C)cc1.CC(C)c1ccc(C(C)C)nc1.CC(C)c1ccc(C(C)C)nc1.CC(C)c1ccc(C(C)C)nn1.CC(C)c1cnc(C(C)C)cn1.CC(C)c1cnc(C(C)C)cn1.CC(C)c1cnc(C(C)C)nc1.CC(C)c1cnc(C(C)C)nc1.CC(C)c1cnc(C(C)C)nn1.CC(C)c1cnc(C(C)C)nn1
InChIInChI=1S/C12H18.2C11H17N.5C10H16N2.2C9H15N3.10CH4/c1-9(2)11-5-7-12(8-6-11)10(3)4;2*1-8(2)10-5-6-11(9(3)4)12-7-10;2*1-7(2)9-5-12-10(6-11-9)8(3)4;2*1-7(2)9-5-11-10(8(3)4)12-6-9;1-7(2)9-5-6-10(8(3)4)12-11-9;2*1-6(2)8-5-10-9(7(3)4)12-11-8;;;;;;;;;;/h5-10H,1-4H3;2*5-9H,1-4H3;5*5-8H,1-4H3;2*5-7H,1-4H3;10*1H4
InChIKeyIBGWJJARVHLHHW-UHFFFAOYSA-N
XLogP34.81
TPSA232.02 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds20
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001800.97
LogP ≤ 534.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Analyze 1,4-di(propan-2-yl)benzene;bis(2,5-di(propan-2-yl)pyrazine);3,6-di(propan-2-yl)pyridazine;bis(2,5-di(propan-2-yl)pyridine);bis(2,5-di(propan-2-yl)pyrimidine);bis(3,6-di(propan-2-yl)-1,2,4-triazine);methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,4-di(propan-2-yl)benzene;bis(2,5-di(propan-2-yl)pyrazine);3,6-di(propan-2-yl)pyridazine;bis(2,5-di(propan-2-yl)pyridine);bis(2,5-di(propan-2-yl)pyrimidine);bis(3,6-di(propan-2-yl)-1,2,4-triazine);methane?
The IUPAC name of 1,4-di(propan-2-yl)benzene;bis(2,5-di(propan-2-yl)pyrazine);3,6-di(propan-2-yl)pyridazine;bis(2,5-di(propan-2-yl)pyridine);bis(2,5-di(propan-2-yl)pyrimidine);bis(3,6-di(propan-2-yl)-1,2,4-triazine);methane (CID 158648639) is 1,4-di(propan-2-yl)benzene;bis(2,5-di(propan-2-yl)pyrazine);3,6-di(propan-2-yl)pyridazine;bis(2,5-di(propan-2-yl)pyridine);bis(2,5-di(propan-2-yl)pyrimidine);bis(3,6-di(propan-2-yl)-1,2,4-triazine);methane.
What is the SMILES notation for 1,4-di(propan-2-yl)benzene;bis(2,5-di(propan-2-yl)pyrazine);3,6-di(propan-2-yl)pyridazine;bis(2,5-di(propan-2-yl)pyridine);bis(2,5-di(propan-2-yl)pyrimidine);bis(3,6-di(propan-2-yl)-1,2,4-triazine);methane?
The canonical SMILES for 1,4-di(propan-2-yl)benzene;bis(2,5-di(propan-2-yl)pyrazine);3,6-di(propan-2-yl)pyridazine;bis(2,5-di(propan-2-yl)pyridine);bis(2,5-di(propan-2-yl)pyrimidine);bis(3,6-di(propan-2-yl)-1,2,4-triazine);methane is C.C.C.C.C.C.C.C.C.C.CC(C)c1ccc(C(C)C)cc1.CC(C)c1ccc(C(C)C)nc1.CC(C)c1ccc(C(C)C)nc1.CC(C)c1ccc(C(C)C)nn1.CC(C)c1cnc(C(C)C)cn1.CC(C)c1cnc(C(C)C)cn1.CC(C)c1cnc(C(C)C)nc1.CC(C)c1cnc(C(C)C)nc1.CC(C)c1cnc(C(C)C)nn1.CC(C)c1cnc(C(C)C)nn1.
What is the InChIKey of 1,4-di(propan-2-yl)benzene;bis(2,5-di(propan-2-yl)pyrazine);3,6-di(propan-2-yl)pyridazine;bis(2,5-di(propan-2-yl)pyridine);bis(2,5-di(propan-2-yl)pyrimidine);bis(3,6-di(propan-2-yl)-1,2,4-triazine);methane?
The InChIKey is IBGWJJARVHLHHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18.2C11H17N.5C10H16N2.2C9H15N3.10CH4/c1-9(2)11-5-7-12(8-6-11)10(3)4;2*1-8(2)10-5-6-11(9(3)4)12-7-10;2*1-7(2)9-5-12-10(6-11-9)8(3)4;2*1-7(2)9-5-11-10(8(3)4)12-6-9;1-7(2)9-5-6-10(8(3)4)12-11-9;2*1-6(2)8-5-10-9(7(3)4)12-11-8;;;;;;;;;;/h5-10H,1-4H3;2*5-9H,1-4H3;5*5-8H,1-4H3;2*5-7H,1-4H3;10*1H4.
What are the key properties of 1,4-di(propan-2-yl)benzene;bis(2,5-di(propan-2-yl)pyrazine);3,6-di(propan-2-yl)pyridazine;bis(2,5-di(propan-2-yl)pyridine);bis(2,5-di(propan-2-yl)pyrimidine);bis(3,6-di(propan-2-yl)-1,2,4-triazine);methane?
1,4-di(propan-2-yl)benzene;bis(2,5-di(propan-2-yl)pyrazine);3,6-di(propan-2-yl)pyridazine;bis(2,5-di(propan-2-yl)pyridine);bis(2,5-di(propan-2-yl)pyrimidine);bis(3,6-di(propan-2-yl)-1,2,4-triazine);methane has a molecular weight of 1800.97 g/mol, XLogP of 34.81, 20 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-di(propan-2-yl)benzene;bis(2,5-di(propan-2-yl)pyrazine);3,6-di(propan-2-yl)pyridazine;bis(2,5-di(propan-2-yl)pyridine);bis(2,5-di(propan-2-yl)pyrimidine);bis(3,6-di(propan-2-yl)-1,2,4-triazine);methane is sourced from PubChem (CID 158648639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).