4-[4-[1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-4-yl]phenyl]-3-[(2Z,4Z)-2,4,6-trimethylhepta-2,4,6-trienyl]-1-(2,4,6-trimethylphenyl)-2H-imidazole

C49H58N4 — CID 90442089

IUPAC4-[4-[1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-4-yl]phenyl]-3-[(2Z,4Z)-2,4,6-trimethylhepta-2,4,6-trienyl]-1-(2,4,6-trimethylphenyl)-2H-imidazole
SMILESC=C(C)/C=C(C)\C=C(\C)CN1CN(c2c(C)cc(C)cc2C)C=C1c1ccc(C2=CN(c3c(C)cc(C)cc3C)CN2c2c(C)cc(C)cc2C)cc1
InChIInChI=1S/C49H58N4/c1-31(2)18-32(3)19-36(7)26-50-29-51(47-37(8)20-33(4)21-38(47)9)27-45(50)43-14-16-44(17-15-43)46-28-52(48-39(10)22-34(5)23-40(48)11)30-53(46)49-41(12)24-35(6)25-42(49)13/h14-25,27-28H,1,26,29-30H2,2-13H3/b32-18-,36-19-
InChIKeyFOKYIGIYLQAWSS-BJEIFYEESA-N
MW703.03 g/mol
LogP12.29
Rot. Bonds9

About 4-[4-[1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-4-yl]phenyl]-3-[(2Z,4Z)-2,4,6-trimethylhepta-2,4,6-trienyl]-1-(2,4,6-trimethylphenyl)-2H-imidazole

4-[4-[1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-4-yl]phenyl]-3-[(2Z,4Z)-2,4,6-trimethylhepta-2,4,6-trienyl]-1-(2,4,6-trimethylphenyl)-2H-imidazole (PubChem CID 90442089) has the molecular formula C49H58N4 and a molecular weight of 703.03 g/mol. Its IUPAC name is 4-[4-[1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-4-yl]phenyl]-3-[(2Z,4Z)-2,4,6-trimethylhepta-2,4,6-trienyl]-1-(2,4,6-trimethylphenyl)-2H-imidazole.

Molecular Properties

Compound Name4-[4-[1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-4-yl]phenyl]-3-[(2Z,4Z)-2,4,6-trimethylhepta-2,4,6-trienyl]-1-(2,4,6-trimethylphenyl)-2H-imidazole
PubChem CID90442089
Molecular FormulaC49H58N4
Molecular Weight703.03 g/mol
Exact Mass702.47
IUPAC Name4-[4-[1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-4-yl]phenyl]-3-[(2Z,4Z)-2,4,6-trimethylhepta-2,4,6-trienyl]-1-(2,4,6-trimethylphenyl)-2H-imidazole
SMILESC=C(C)/C=C(C)\C=C(\C)CN1CN(c2c(C)cc(C)cc2C)C=C1c1ccc(C2=CN(c3c(C)cc(C)cc3C)CN2c2c(C)cc(C)cc2C)cc1
InChIInChI=1S/C49H58N4/c1-31(2)18-32(3)19-36(7)26-50-29-51(47-37(8)20-33(4)21-38(47)9)27-45(50)43-14-16-44(17-15-43)46-28-52(48-39(10)22-34(5)23-40(48)11)30-53(46)49-41(12)24-35(6)25-42(49)13/h14-25,27-28H,1,26,29-30H2,2-13H3/b32-18-,36-19-
InChIKeyFOKYIGIYLQAWSS-BJEIFYEESA-N
XLogP12.29
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.03
LogP ≤ 512.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-4-yl]phenyl]-3-[(2Z,4Z)-2,4,6-trimethylhepta-2,4,6-trienyl]-1-(2,4,6-trimethylphenyl)-2H-imidazole?
The IUPAC name of 4-[4-[1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-4-yl]phenyl]-3-[(2Z,4Z)-2,4,6-trimethylhepta-2,4,6-trienyl]-1-(2,4,6-trimethylphenyl)-2H-imidazole (CID 90442089) is 4-[4-[1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-4-yl]phenyl]-3-[(2Z,4Z)-2,4,6-trimethylhepta-2,4,6-trienyl]-1-(2,4,6-trimethylphenyl)-2H-imidazole.
What is the SMILES notation for 4-[4-[1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-4-yl]phenyl]-3-[(2Z,4Z)-2,4,6-trimethylhepta-2,4,6-trienyl]-1-(2,4,6-trimethylphenyl)-2H-imidazole?
The canonical SMILES for 4-[4-[1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-4-yl]phenyl]-3-[(2Z,4Z)-2,4,6-trimethylhepta-2,4,6-trienyl]-1-(2,4,6-trimethylphenyl)-2H-imidazole is C=C(C)/C=C(C)\C=C(\C)CN1CN(c2c(C)cc(C)cc2C)C=C1c1ccc(C2=CN(c3c(C)cc(C)cc3C)CN2c2c(C)cc(C)cc2C)cc1.
What is the InChIKey of 4-[4-[1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-4-yl]phenyl]-3-[(2Z,4Z)-2,4,6-trimethylhepta-2,4,6-trienyl]-1-(2,4,6-trimethylphenyl)-2H-imidazole?
The InChIKey is FOKYIGIYLQAWSS-BJEIFYEESA-N. The full InChI is InChI=1S/C49H58N4/c1-31(2)18-32(3)19-36(7)26-50-29-51(47-37(8)20-33(4)21-38(47)9)27-45(50)43-14-16-44(17-15-43)46-28-52(48-39(10)22-34(5)23-40(48)11)30-53(46)49-41(12)24-35(6)25-42(49)13/h14-25,27-28H,1,26,29-30H2,2-13H3/b32-18-,36-19-.
What are the key properties of 4-[4-[1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-4-yl]phenyl]-3-[(2Z,4Z)-2,4,6-trimethylhepta-2,4,6-trienyl]-1-(2,4,6-trimethylphenyl)-2H-imidazole?
4-[4-[1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-4-yl]phenyl]-3-[(2Z,4Z)-2,4,6-trimethylhepta-2,4,6-trienyl]-1-(2,4,6-trimethylphenyl)-2H-imidazole has a molecular weight of 703.03 g/mol, XLogP of 12.29, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-4-yl]phenyl]-3-[(2Z,4Z)-2,4,6-trimethylhepta-2,4,6-trienyl]-1-(2,4,6-trimethylphenyl)-2H-imidazole is sourced from PubChem (CID 90442089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).