4-tert-butyl-2-[4-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenoxy]-6,14-dioxatetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaen-2-yl]pyridine

C42H39N3O3 — CID 162777204

About 4-tert-butyl-2-[4-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenoxy]-6,14-dioxatetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaen-2-yl]pyridine

4-tert-butyl-2-[4-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenoxy]-6,14-dioxatetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaen-2-yl]pyridine (PubChem CID 162777204) has the molecular formula C42H39N3O3 and a molecular weight of 633.79 g/mol. Its IUPAC name is 4-tert-butyl-2-[4-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenoxy]-6,14-dioxatetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaen-2-yl]pyridine.

Molecular Properties

• Compound Name: 4-tert-butyl-2-[4-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenoxy]-6,14-dioxatetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaen-2-yl]pyridine
• PubChem CID: 162777204
• Molecular Formula: C42H39N3O3
• Molecular Weight: 633.79 g/mol
• Exact Mass: 633.30
• IUPAC Name: 4-tert-butyl-2-[4-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenoxy]-6,14-dioxatetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaen-2-yl]pyridine
• SMILES: CC(C)c1cccc(C(C)C)c1-n1ccnc1-c1cccc(Oc2cc(-c3cc(C(C)(C)C)ccn3)c3oc4cccc5oc2c3c54)c1
• InChI: InChI=1S/C42H39N3O3/c1-24(2)29-13-9-14-30(25(3)4)38(29)45-20-19-44-41(45)26-11-8-12-28(21-26)46-35-23-31(32-22-27(17-18-43-32)42(5,6)7)39-37-36-33(47-39)15-10-16-34(36)48-40(35)37/h8-25H,1-7H3
• InChIKey: IYWOEQGDHJHMBK-UHFFFAOYSA-N
• XLogP: 12.02
• TPSA: 66.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.79
LogP ≤ 5	12.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[4-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenoxy]-6,14-dioxatetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaen-2-yl]pyridine?

The IUPAC name of 4-tert-butyl-2-[4-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenoxy]-6,14-dioxatetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaen-2-yl]pyridine (CID 162777204) is 4-tert-butyl-2-[4-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenoxy]-6,14-dioxatetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaen-2-yl]pyridine.

What is the SMILES notation for 4-tert-butyl-2-[4-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenoxy]-6,14-dioxatetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaen-2-yl]pyridine?

The canonical SMILES for 4-tert-butyl-2-[4-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenoxy]-6,14-dioxatetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaen-2-yl]pyridine is CC(C)c1cccc(C(C)C)c1-n1ccnc1-c1cccc(Oc2cc(-c3cc(C(C)(C)C)ccn3)c3oc4cccc5oc2c3c54)c1.

What is the InChIKey of 4-tert-butyl-2-[4-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenoxy]-6,14-dioxatetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaen-2-yl]pyridine?

The InChIKey is IYWOEQGDHJHMBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H39N3O3/c1-24(2)29-13-9-14-30(25(3)4)38(29)45-20-19-44-41(45)26-11-8-12-28(21-26)46-35-23-31(32-22-27(17-18-43-32)42(5,6)7)39-37-36-33(47-39)15-10-16-34(36)48-40(35)37/h8-25H,1-7H3.

What are the key properties of 4-tert-butyl-2-[4-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenoxy]-6,14-dioxatetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaen-2-yl]pyridine?

4-tert-butyl-2-[4-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenoxy]-6,14-dioxatetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaen-2-yl]pyridine has a molecular weight of 633.79 g/mol, XLogP of 12.02, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-2-[4-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenoxy]-6,14-dioxatetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaen-2-yl]pyridine is sourced from PubChem (CID 162777204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).