1,3-bis[4-tert-butyl-2,6-bis[(1R)-1-ethylcyclohexa-2,4-dien-1-yl]phenyl]imidazol-2-imine

C55H69N3 — CID 175593774

IUPAC1,3-bis[4-tert-butyl-2,6-bis[(1R)-1-ethylcyclohexa-2,4-dien-1-yl]phenyl]imidazol-2-imine
SMILES[H]N=c1n(-c2c([C@@]3(CC)C=CC=CC3)cc(C(C)(C)C)cc2[C@@]2(CC)C=CC=CC2)ccn1-c1c([C@@]2(CC)C=CC=CC2)cc(C(C)(C)C)cc1[C@@]1(CC)C=CC=CC1
InChIInChI=1S/C55H69N3/c1-11-52(27-19-15-20-28-52)43-37-41(50(5,6)7)38-44(53(12-2)29-21-16-22-30-53)47(43)57-35-36-58(49(57)56)48-45(54(13-3)31-23-17-24-32-54)39-42(51(8,9)10)40-46(48)55(14-4)33-25-18-26-34-55/h15-27,29,31,33,35-40,56H,11-14,28,30,32,34H2,1-10H3/t52-,53-,54-,55-/m0/s1
InChIKeyOQUPOBFLUJZFGX-RWNJCICYSA-N
MW772.18 g/mol
LogP14.00
Rot. Bonds10

About 1,3-bis[4-tert-butyl-2,6-bis[(1R)-1-ethylcyclohexa-2,4-dien-1-yl]phenyl]imidazol-2-imine

1,3-bis[4-tert-butyl-2,6-bis[(1R)-1-ethylcyclohexa-2,4-dien-1-yl]phenyl]imidazol-2-imine (PubChem CID 175593774) has the molecular formula C55H69N3 and a molecular weight of 772.18 g/mol. Its IUPAC name is 1,3-bis[4-tert-butyl-2,6-bis[(1R)-1-ethylcyclohexa-2,4-dien-1-yl]phenyl]imidazol-2-imine.

Molecular Properties

Compound Name1,3-bis[4-tert-butyl-2,6-bis[(1R)-1-ethylcyclohexa-2,4-dien-1-yl]phenyl]imidazol-2-imine
PubChem CID175593774
Molecular FormulaC55H69N3
Molecular Weight772.18 g/mol
Exact Mass771.55
IUPAC Name1,3-bis[4-tert-butyl-2,6-bis[(1R)-1-ethylcyclohexa-2,4-dien-1-yl]phenyl]imidazol-2-imine
SMILES[H]N=c1n(-c2c([C@@]3(CC)C=CC=CC3)cc(C(C)(C)C)cc2[C@@]2(CC)C=CC=CC2)ccn1-c1c([C@@]2(CC)C=CC=CC2)cc(C(C)(C)C)cc1[C@@]1(CC)C=CC=CC1
InChIInChI=1S/C55H69N3/c1-11-52(27-19-15-20-28-52)43-37-41(50(5,6)7)38-44(53(12-2)29-21-16-22-30-53)47(43)57-35-36-58(49(57)56)48-45(54(13-3)31-23-17-24-32-54)39-42(51(8,9)10)40-46(48)55(14-4)33-25-18-26-34-55/h15-27,29,31,33,35-40,56H,11-14,28,30,32,34H2,1-10H3/t52-,53-,54-,55-/m0/s1
InChIKeyOQUPOBFLUJZFGX-RWNJCICYSA-N
XLogP14.00
TPSA33.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.18
LogP ≤ 514.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[4-tert-butyl-2,6-bis[(1R)-1-ethylcyclohexa-2,4-dien-1-yl]phenyl]imidazol-2-imine?
The IUPAC name of 1,3-bis[4-tert-butyl-2,6-bis[(1R)-1-ethylcyclohexa-2,4-dien-1-yl]phenyl]imidazol-2-imine (CID 175593774) is 1,3-bis[4-tert-butyl-2,6-bis[(1R)-1-ethylcyclohexa-2,4-dien-1-yl]phenyl]imidazol-2-imine.
What is the SMILES notation for 1,3-bis[4-tert-butyl-2,6-bis[(1R)-1-ethylcyclohexa-2,4-dien-1-yl]phenyl]imidazol-2-imine?
The canonical SMILES for 1,3-bis[4-tert-butyl-2,6-bis[(1R)-1-ethylcyclohexa-2,4-dien-1-yl]phenyl]imidazol-2-imine is [H]N=c1n(-c2c([C@@]3(CC)C=CC=CC3)cc(C(C)(C)C)cc2[C@@]2(CC)C=CC=CC2)ccn1-c1c([C@@]2(CC)C=CC=CC2)cc(C(C)(C)C)cc1[C@@]1(CC)C=CC=CC1.
What is the InChIKey of 1,3-bis[4-tert-butyl-2,6-bis[(1R)-1-ethylcyclohexa-2,4-dien-1-yl]phenyl]imidazol-2-imine?
The InChIKey is OQUPOBFLUJZFGX-RWNJCICYSA-N. The full InChI is InChI=1S/C55H69N3/c1-11-52(27-19-15-20-28-52)43-37-41(50(5,6)7)38-44(53(12-2)29-21-16-22-30-53)47(43)57-35-36-58(49(57)56)48-45(54(13-3)31-23-17-24-32-54)39-42(51(8,9)10)40-46(48)55(14-4)33-25-18-26-34-55/h15-27,29,31,33,35-40,56H,11-14,28,30,32,34H2,1-10H3/t52-,53-,54-,55-/m0/s1.
What are the key properties of 1,3-bis[4-tert-butyl-2,6-bis[(1R)-1-ethylcyclohexa-2,4-dien-1-yl]phenyl]imidazol-2-imine?
1,3-bis[4-tert-butyl-2,6-bis[(1R)-1-ethylcyclohexa-2,4-dien-1-yl]phenyl]imidazol-2-imine has a molecular weight of 772.18 g/mol, XLogP of 14.00, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[4-tert-butyl-2,6-bis[(1R)-1-ethylcyclohexa-2,4-dien-1-yl]phenyl]imidazol-2-imine is sourced from PubChem (CID 175593774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).