1,3-bis[2,6-di(propan-2-yl)phenyl]-2-methylideneimidazole

C112H152N8 — CID 139181950

IUPAC1,3-bis[2,6-di(propan-2-yl)phenyl]-2-methylideneimidazole
SMILESC=C1N(c2c(C(C)C)cccc2C(C)C)C=CN1c1c(C(C)C)cccc1C(C)C.C=C1N(c2c(C(C)C)cccc2C(C)C)C=CN1c1c(C(C)C)cccc1C(C)C.C=C1N(c2c(C(C)C)cccc2C(C)C)C=CN1c1c(C(C)C)cccc1C(C)C.C=C1N(c2c(C(C)C)cccc2C(C)C)C=CN1c1c(C(C)C)cccc1C(C)C
InChIInChI=1S/4C28H38N2/c4*1-18(2)23-12-10-13-24(19(3)4)27(23)29-16-17-30(22(29)9)28-25(20(5)6)14-11-15-26(28)21(7)8/h4*10-21H,9H2,1-8H3
InChIKeyIZKYLUHFAOXWJF-UHFFFAOYSA-N
MW1610.50 g/mol
LogP33.80
Rot. Bonds24

About 1,3-bis[2,6-di(propan-2-yl)phenyl]-2-methylideneimidazole

1,3-bis[2,6-di(propan-2-yl)phenyl]-2-methylideneimidazole (PubChem CID 139181950) has the molecular formula C112H152N8 and a molecular weight of 1610.50 g/mol. Its IUPAC name is 1,3-bis[2,6-di(propan-2-yl)phenyl]-2-methylideneimidazole.

Molecular Properties

Compound Name1,3-bis[2,6-di(propan-2-yl)phenyl]-2-methylideneimidazole
PubChem CID139181950
Molecular FormulaC112H152N8
Molecular Weight1610.50 g/mol
Exact Mass1609.21
IUPAC Name1,3-bis[2,6-di(propan-2-yl)phenyl]-2-methylideneimidazole
SMILESC=C1N(c2c(C(C)C)cccc2C(C)C)C=CN1c1c(C(C)C)cccc1C(C)C.C=C1N(c2c(C(C)C)cccc2C(C)C)C=CN1c1c(C(C)C)cccc1C(C)C.C=C1N(c2c(C(C)C)cccc2C(C)C)C=CN1c1c(C(C)C)cccc1C(C)C.C=C1N(c2c(C(C)C)cccc2C(C)C)C=CN1c1c(C(C)C)cccc1C(C)C
InChIInChI=1S/4C28H38N2/c4*1-18(2)23-12-10-13-24(19(3)4)27(23)29-16-17-30(22(29)9)28-25(20(5)6)14-11-15-26(28)21(7)8/h4*10-21H,9H2,1-8H3
InChIKeyIZKYLUHFAOXWJF-UHFFFAOYSA-N
XLogP33.80
TPSA25.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms120
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001610.50
LogP ≤ 533.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[2,6-di(propan-2-yl)phenyl]-2-methylideneimidazole?
The IUPAC name of 1,3-bis[2,6-di(propan-2-yl)phenyl]-2-methylideneimidazole (CID 139181950) is 1,3-bis[2,6-di(propan-2-yl)phenyl]-2-methylideneimidazole.
What is the SMILES notation for 1,3-bis[2,6-di(propan-2-yl)phenyl]-2-methylideneimidazole?
The canonical SMILES for 1,3-bis[2,6-di(propan-2-yl)phenyl]-2-methylideneimidazole is C=C1N(c2c(C(C)C)cccc2C(C)C)C=CN1c1c(C(C)C)cccc1C(C)C.C=C1N(c2c(C(C)C)cccc2C(C)C)C=CN1c1c(C(C)C)cccc1C(C)C.C=C1N(c2c(C(C)C)cccc2C(C)C)C=CN1c1c(C(C)C)cccc1C(C)C.C=C1N(c2c(C(C)C)cccc2C(C)C)C=CN1c1c(C(C)C)cccc1C(C)C.
What is the InChIKey of 1,3-bis[2,6-di(propan-2-yl)phenyl]-2-methylideneimidazole?
The InChIKey is IZKYLUHFAOXWJF-UHFFFAOYSA-N. The full InChI is InChI=1S/4C28H38N2/c4*1-18(2)23-12-10-13-24(19(3)4)27(23)29-16-17-30(22(29)9)28-25(20(5)6)14-11-15-26(28)21(7)8/h4*10-21H,9H2,1-8H3.
What are the key properties of 1,3-bis[2,6-di(propan-2-yl)phenyl]-2-methylideneimidazole?
1,3-bis[2,6-di(propan-2-yl)phenyl]-2-methylideneimidazole has a molecular weight of 1610.50 g/mol, XLogP of 33.80, 24 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[2,6-di(propan-2-yl)phenyl]-2-methylideneimidazole is sourced from PubChem (CID 139181950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).