4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-16-oxa-3,6-diazahexacyclo[11.11.0.02,6.07,12.015,23.017,22]tetracosa-1(24),2,4,7,9,11,13,15(23),17,19,21-undecaen-24-ol

C42H31N3O2 — CID 177294253

About 4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-16-oxa-3,6-diazahexacyclo[11.11.0.02,6.07,12.015,23.017,22]tetracosa-1(24),2,4,7,9,11,13,15(23),17,19,21-undecaen-24-ol

4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-16-oxa-3,6-diazahexacyclo[11.11.0.02,6.07,12.015,23.017,22]tetracosa-1(24),2,4,7,9,11,13,15(23),17,19,21-undecaen-24-ol (PubChem CID 177294253) has the molecular formula C42H31N3O2 and a molecular weight of 609.73 g/mol. Its IUPAC name is 4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-16-oxa-3,6-diazahexacyclo[11.11.0.02,6.07,12.015,23.017,22]tetracosa-1(24),2,4,7,9,11,13,15(23),17,19,21-undecaen-24-ol.

Molecular Properties

• Compound Name: 4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-16-oxa-3,6-diazahexacyclo[11.11.0.02,6.07,12.015,23.017,22]tetracosa-1(24),2,4,7,9,11,13,15(23),17,19,21-undecaen-24-ol
• PubChem CID: 177294253
• Molecular Formula: C42H31N3O2
• Molecular Weight: 609.73 g/mol
• Exact Mass: 609.24
• IUPAC Name: 4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-16-oxa-3,6-diazahexacyclo[11.11.0.02,6.07,12.015,23.017,22]tetracosa-1(24),2,4,7,9,11,13,15(23),17,19,21-undecaen-24-ol
• SMILES: CC(C)(C)c1cc(-c2cc(-c3ccccc3)ccn2)cc(-c2cn3c4ccccc4c4cc5oc6ccccc6c5c(O)c4c3n2)c1
• InChI: InChI=1S/C42H31N3O2/c1-42(2,3)29-20-27(33-22-26(17-18-43-33)25-11-5-4-6-12-25)19-28(21-29)34-24-45-35-15-9-7-13-30(35)32-23-37-38(40(46)39(32)41(45)44-34)31-14-8-10-16-36(31)47-37/h4-24,46H,1-3H3
• InChIKey: WHNZQIPUBWIGPU-UHFFFAOYSA-N
• XLogP: 10.94
• TPSA: 63.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.73
LogP ≤ 5	10.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-16-oxa-3,6-diazahexacyclo[11.11.0.02,6.07,12.015,23.017,22]tetracosa-1(24),2,4,7,9,11,13,15(23),17,19,21-undecaen-24-ol?

The IUPAC name of 4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-16-oxa-3,6-diazahexacyclo[11.11.0.02,6.07,12.015,23.017,22]tetracosa-1(24),2,4,7,9,11,13,15(23),17,19,21-undecaen-24-ol (CID 177294253) is 4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-16-oxa-3,6-diazahexacyclo[11.11.0.02,6.07,12.015,23.017,22]tetracosa-1(24),2,4,7,9,11,13,15(23),17,19,21-undecaen-24-ol.

What is the SMILES notation for 4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-16-oxa-3,6-diazahexacyclo[11.11.0.02,6.07,12.015,23.017,22]tetracosa-1(24),2,4,7,9,11,13,15(23),17,19,21-undecaen-24-ol?

The canonical SMILES for 4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-16-oxa-3,6-diazahexacyclo[11.11.0.02,6.07,12.015,23.017,22]tetracosa-1(24),2,4,7,9,11,13,15(23),17,19,21-undecaen-24-ol is CC(C)(C)c1cc(-c2cc(-c3ccccc3)ccn2)cc(-c2cn3c4ccccc4c4cc5oc6ccccc6c5c(O)c4c3n2)c1.

What is the InChIKey of 4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-16-oxa-3,6-diazahexacyclo[11.11.0.02,6.07,12.015,23.017,22]tetracosa-1(24),2,4,7,9,11,13,15(23),17,19,21-undecaen-24-ol?

The InChIKey is WHNZQIPUBWIGPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H31N3O2/c1-42(2,3)29-20-27(33-22-26(17-18-43-33)25-11-5-4-6-12-25)19-28(21-29)34-24-45-35-15-9-7-13-30(35)32-23-37-38(40(46)39(32)41(45)44-34)31-14-8-10-16-36(31)47-37/h4-24,46H,1-3H3.

What are the key properties of 4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-16-oxa-3,6-diazahexacyclo[11.11.0.02,6.07,12.015,23.017,22]tetracosa-1(24),2,4,7,9,11,13,15(23),17,19,21-undecaen-24-ol?

4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-16-oxa-3,6-diazahexacyclo[11.11.0.02,6.07,12.015,23.017,22]tetracosa-1(24),2,4,7,9,11,13,15(23),17,19,21-undecaen-24-ol has a molecular weight of 609.73 g/mol, XLogP of 10.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-16-oxa-3,6-diazahexacyclo[11.11.0.02,6.07,12.015,23.017,22]tetracosa-1(24),2,4,7,9,11,13,15(23),17,19,21-undecaen-24-ol is sourced from PubChem (CID 177294253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).