9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butylphenyl)-2H-imidazol-1-yl]-5-[2,6-di(propan-2-yl)phenyl]phenoxy]carbazole

C56H64N4O — CID 155652369

About 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butylphenyl)-2H-imidazol-1-yl]-5-[2,6-di(propan-2-yl)phenyl]phenoxy]carbazole

9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butylphenyl)-2H-imidazol-1-yl]-5-[2,6-di(propan-2-yl)phenyl]phenoxy]carbazole (PubChem CID 155652369) has the molecular formula C56H64N4O and a molecular weight of 809.16 g/mol. Its IUPAC name is 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butylphenyl)-2H-imidazol-1-yl]-5-[2,6-di(propan-2-yl)phenyl]phenoxy]carbazole.

Molecular Properties

• Compound Name: 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butylphenyl)-2H-imidazol-1-yl]-5-[2,6-di(propan-2-yl)phenyl]phenoxy]carbazole
• PubChem CID: 155652369
• Molecular Formula: C56H64N4O
• Molecular Weight: 809.16 g/mol
• Exact Mass: 808.51
• IUPAC Name: 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butylphenyl)-2H-imidazol-1-yl]-5-[2,6-di(propan-2-yl)phenyl]phenoxy]carbazole
• SMILES: CC(C)c1cccc(C(C)C)c1-c1cc(Oc2ccc3c4ccccc4n(-c4cc(C(C)(C)C)ccn4)c3c2)cc(N2C=CN(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)C2)c1
• InChI: InChI=1S/C56H64N4O/c1-36(2)46-18-16-19-47(37(3)4)53(46)38-27-42(58-25-26-59(35-58)43-30-40(55(8,9)10)29-41(31-43)56(11,12)13)33-45(28-38)61-44-21-22-49-48-17-14-15-20-50(48)60(51(49)34-44)52-32-39(23-24-57-52)54(5,6)7/h14-34,36-37H,35H2,1-13H3
• InChIKey: PTUCKASHJCAYKU-UHFFFAOYSA-N
• XLogP: 15.53
• TPSA: 33.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.16
LogP ≤ 5	15.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butylphenyl)-2H-imidazol-1-yl]-5-[2,6-di(propan-2-yl)phenyl]phenoxy]carbazole?

The IUPAC name of 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butylphenyl)-2H-imidazol-1-yl]-5-[2,6-di(propan-2-yl)phenyl]phenoxy]carbazole (CID 155652369) is 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butylphenyl)-2H-imidazol-1-yl]-5-[2,6-di(propan-2-yl)phenyl]phenoxy]carbazole.

What is the SMILES notation for 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butylphenyl)-2H-imidazol-1-yl]-5-[2,6-di(propan-2-yl)phenyl]phenoxy]carbazole?

The canonical SMILES for 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butylphenyl)-2H-imidazol-1-yl]-5-[2,6-di(propan-2-yl)phenyl]phenoxy]carbazole is CC(C)c1cccc(C(C)C)c1-c1cc(Oc2ccc3c4ccccc4n(-c4cc(C(C)(C)C)ccn4)c3c2)cc(N2C=CN(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)C2)c1.

What is the InChIKey of 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butylphenyl)-2H-imidazol-1-yl]-5-[2,6-di(propan-2-yl)phenyl]phenoxy]carbazole?

The InChIKey is PTUCKASHJCAYKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H64N4O/c1-36(2)46-18-16-19-47(37(3)4)53(46)38-27-42(58-25-26-59(35-58)43-30-40(55(8,9)10)29-41(31-43)56(11,12)13)33-45(28-38)61-44-21-22-49-48-17-14-15-20-50(48)60(51(49)34-44)52-32-39(23-24-57-52)54(5,6)7/h14-34,36-37H,35H2,1-13H3.

What are the key properties of 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butylphenyl)-2H-imidazol-1-yl]-5-[2,6-di(propan-2-yl)phenyl]phenoxy]carbazole?

9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butylphenyl)-2H-imidazol-1-yl]-5-[2,6-di(propan-2-yl)phenyl]phenoxy]carbazole has a molecular weight of 809.16 g/mol, XLogP of 15.53, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butylphenyl)-2H-imidazol-1-yl]-5-[2,6-di(propan-2-yl)phenyl]phenoxy]carbazole is sourced from PubChem (CID 155652369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).