1,3-bis[(6R)-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-2H-imidazole

C27H42N2 — CID 89476075

IUPAC1,3-bis[(6R)-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-2H-imidazole
SMILESCC(C)C1=C(N2C=CN(C3=C(C(C)C)C=CC[C@@H]3C(C)C)C2)[C@@H](C(C)C)CC=C1
InChIInChI=1S/C27H42N2/c1-18(2)22-11-9-12-23(19(3)4)26(22)28-15-16-29(17-28)27-24(20(5)6)13-10-14-25(27)21(7)8/h9-11,13,15-16,18-21,23,25H,12,14,17H2,1-8H3/t23-,25-/m1/s1
InChIKeyFZXWZQWEFSZRNB-ILBGXUMGSA-N
MW394.65 g/mol
LogP7.32
Rot. Bonds6

About 1,3-bis[(6R)-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-2H-imidazole

1,3-bis[(6R)-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-2H-imidazole (PubChem CID 89476075) has the molecular formula C27H42N2 and a molecular weight of 394.65 g/mol. Its IUPAC name is 1,3-bis[(6R)-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-2H-imidazole.

Molecular Properties

Compound Name1,3-bis[(6R)-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-2H-imidazole
PubChem CID89476075
Molecular FormulaC27H42N2
Molecular Weight394.65 g/mol
Exact Mass394.33
IUPAC Name1,3-bis[(6R)-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-2H-imidazole
SMILESCC(C)C1=C(N2C=CN(C3=C(C(C)C)C=CC[C@@H]3C(C)C)C2)[C@@H](C(C)C)CC=C1
InChIInChI=1S/C27H42N2/c1-18(2)22-11-9-12-23(19(3)4)26(22)28-15-16-29(17-28)27-24(20(5)6)13-10-14-25(27)21(7)8/h9-11,13,15-16,18-21,23,25H,12,14,17H2,1-8H3/t23-,25-/m1/s1
InChIKeyFZXWZQWEFSZRNB-ILBGXUMGSA-N
XLogP7.32
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.65
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[(6R)-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-2H-imidazole?
The IUPAC name of 1,3-bis[(6R)-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-2H-imidazole (CID 89476075) is 1,3-bis[(6R)-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-2H-imidazole.
What is the SMILES notation for 1,3-bis[(6R)-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-2H-imidazole?
The canonical SMILES for 1,3-bis[(6R)-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-2H-imidazole is CC(C)C1=C(N2C=CN(C3=C(C(C)C)C=CC[C@@H]3C(C)C)C2)[C@@H](C(C)C)CC=C1.
What is the InChIKey of 1,3-bis[(6R)-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-2H-imidazole?
The InChIKey is FZXWZQWEFSZRNB-ILBGXUMGSA-N. The full InChI is InChI=1S/C27H42N2/c1-18(2)22-11-9-12-23(19(3)4)26(22)28-15-16-29(17-28)27-24(20(5)6)13-10-14-25(27)21(7)8/h9-11,13,15-16,18-21,23,25H,12,14,17H2,1-8H3/t23-,25-/m1/s1.
What are the key properties of 1,3-bis[(6R)-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-2H-imidazole?
1,3-bis[(6R)-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-2H-imidazole has a molecular weight of 394.65 g/mol, XLogP of 7.32, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[(6R)-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-2H-imidazole is sourced from PubChem (CID 89476075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).