1-[(6S)-4,5-dimethyl-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-3-[(6S)-4,6-dimethyl-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-2H-imidazole

C31H50N2 — CID 156555394

IUPAC1-[(6S)-4,5-dimethyl-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-3-[(6S)-4,6-dimethyl-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-2H-imidazole
SMILESCC1=CC(C(C)C)=C(N2C=CN(C3=C(C(C)C)C=C(C)C(C)[C@@H]3C(C)C)C2)[C@](C)(C(C)C)C1
InChIInChI=1S/C31H50N2/c1-19(2)26-16-24(10)25(11)28(21(5)6)29(26)32-13-14-33(18-32)30-27(20(3)4)15-23(9)17-31(30,12)22(7)8/h13-16,19-22,25,28H,17-18H2,1-12H3/t25?,28-,31-/m0/s1
InChIKeyAEIOOHURFOHTJL-KVPHSSHNSA-N
MW450.76 g/mol
LogP8.73
Rot. Bonds6

About 1-[(6S)-4,5-dimethyl-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-3-[(6S)-4,6-dimethyl-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-2H-imidazole

1-[(6S)-4,5-dimethyl-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-3-[(6S)-4,6-dimethyl-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-2H-imidazole (PubChem CID 156555394) has the molecular formula C31H50N2 and a molecular weight of 450.76 g/mol. Its IUPAC name is 1-[(6S)-4,5-dimethyl-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-3-[(6S)-4,6-dimethyl-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-2H-imidazole.

Molecular Properties

Compound Name1-[(6S)-4,5-dimethyl-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-3-[(6S)-4,6-dimethyl-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-2H-imidazole
PubChem CID156555394
Molecular FormulaC31H50N2
Molecular Weight450.76 g/mol
Exact Mass450.40
IUPAC Name1-[(6S)-4,5-dimethyl-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-3-[(6S)-4,6-dimethyl-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-2H-imidazole
SMILESCC1=CC(C(C)C)=C(N2C=CN(C3=C(C(C)C)C=C(C)C(C)[C@@H]3C(C)C)C2)[C@](C)(C(C)C)C1
InChIInChI=1S/C31H50N2/c1-19(2)26-16-24(10)25(11)28(21(5)6)29(26)32-13-14-33(18-32)30-27(20(3)4)15-23(9)17-31(30,12)22(7)8/h13-16,19-22,25,28H,17-18H2,1-12H3/t25?,28-,31-/m0/s1
InChIKeyAEIOOHURFOHTJL-KVPHSSHNSA-N
XLogP8.73
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.76
LogP ≤ 58.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(6S)-4,5-dimethyl-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-3-[(6S)-4,6-dimethyl-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-2H-imidazole?
The IUPAC name of 1-[(6S)-4,5-dimethyl-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-3-[(6S)-4,6-dimethyl-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-2H-imidazole (CID 156555394) is 1-[(6S)-4,5-dimethyl-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-3-[(6S)-4,6-dimethyl-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-2H-imidazole.
What is the SMILES notation for 1-[(6S)-4,5-dimethyl-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-3-[(6S)-4,6-dimethyl-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-2H-imidazole?
The canonical SMILES for 1-[(6S)-4,5-dimethyl-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-3-[(6S)-4,6-dimethyl-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-2H-imidazole is CC1=CC(C(C)C)=C(N2C=CN(C3=C(C(C)C)C=C(C)C(C)[C@@H]3C(C)C)C2)[C@](C)(C(C)C)C1.
What is the InChIKey of 1-[(6S)-4,5-dimethyl-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-3-[(6S)-4,6-dimethyl-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-2H-imidazole?
The InChIKey is AEIOOHURFOHTJL-KVPHSSHNSA-N. The full InChI is InChI=1S/C31H50N2/c1-19(2)26-16-24(10)25(11)28(21(5)6)29(26)32-13-14-33(18-32)30-27(20(3)4)15-23(9)17-31(30,12)22(7)8/h13-16,19-22,25,28H,17-18H2,1-12H3/t25?,28-,31-/m0/s1.
What are the key properties of 1-[(6S)-4,5-dimethyl-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-3-[(6S)-4,6-dimethyl-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-2H-imidazole?
1-[(6S)-4,5-dimethyl-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-3-[(6S)-4,6-dimethyl-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-2H-imidazole has a molecular weight of 450.76 g/mol, XLogP of 8.73, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6S)-4,5-dimethyl-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-3-[(6S)-4,6-dimethyl-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-2H-imidazole is sourced from PubChem (CID 156555394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).