11-(5-bromo-2,4-ditert-butylphenoxy)-14-(4-tert-butyl-2-pyridinyl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene

C41H43BrN2O — CID 176784077

About 11-(5-bromo-2,4-ditert-butylphenoxy)-14-(4-tert-butyl-2-pyridinyl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene

11-(5-bromo-2,4-ditert-butylphenoxy)-14-(4-tert-butyl-2-pyridinyl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene (PubChem CID 176784077) has the molecular formula C41H43BrN2O and a molecular weight of 659.71 g/mol. Its IUPAC name is 11-(5-bromo-2,4-ditert-butylphenoxy)-14-(4-tert-butyl-2-pyridinyl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene.

Molecular Properties

• Compound Name: 11-(5-bromo-2,4-ditert-butylphenoxy)-14-(4-tert-butyl-2-pyridinyl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene
• PubChem CID: 176784077
• Molecular Formula: C41H43BrN2O
• Molecular Weight: 659.71 g/mol
• Exact Mass: 658.26
• IUPAC Name: 11-(5-bromo-2,4-ditert-butylphenoxy)-14-(4-tert-butyl-2-pyridinyl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene
• SMILES: CC(C)(C)c1ccnc(N2c3ccccc3-c3ccccc3-c3ccc(Oc4cc(Br)c(C(C)(C)C)cc4C(C)(C)C)cc32)c1
• InChI: InChI=1S/C41H43BrN2O/c1-39(2,3)26-20-21-43-38(22-26)44-35-17-13-12-16-30(35)28-14-10-11-15-29(28)31-19-18-27(23-36(31)44)45-37-25-34(42)32(40(4,5)6)24-33(37)41(7,8)9/h10-25H,1-9H3
• InChIKey: VJGQUZSXOAEJFF-UHFFFAOYSA-N
• XLogP: 12.65
• TPSA: 25.36 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.71
LogP ≤ 5	12.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 11-(5-bromo-2,4-ditert-butylphenoxy)-14-(4-tert-butyl-2-pyridinyl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene?

The IUPAC name of 11-(5-bromo-2,4-ditert-butylphenoxy)-14-(4-tert-butyl-2-pyridinyl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene (CID 176784077) is 11-(5-bromo-2,4-ditert-butylphenoxy)-14-(4-tert-butyl-2-pyridinyl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene.

What is the SMILES notation for 11-(5-bromo-2,4-ditert-butylphenoxy)-14-(4-tert-butyl-2-pyridinyl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene?

The canonical SMILES for 11-(5-bromo-2,4-ditert-butylphenoxy)-14-(4-tert-butyl-2-pyridinyl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene is CC(C)(C)c1ccnc(N2c3ccccc3-c3ccccc3-c3ccc(Oc4cc(Br)c(C(C)(C)C)cc4C(C)(C)C)cc32)c1.

What is the InChIKey of 11-(5-bromo-2,4-ditert-butylphenoxy)-14-(4-tert-butyl-2-pyridinyl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene?

The InChIKey is VJGQUZSXOAEJFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H43BrN2O/c1-39(2,3)26-20-21-43-38(22-26)44-35-17-13-12-16-30(35)28-14-10-11-15-29(28)31-19-18-27(23-36(31)44)45-37-25-34(42)32(40(4,5)6)24-33(37)41(7,8)9/h10-25H,1-9H3.

What are the key properties of 11-(5-bromo-2,4-ditert-butylphenoxy)-14-(4-tert-butyl-2-pyridinyl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene?

11-(5-bromo-2,4-ditert-butylphenoxy)-14-(4-tert-butyl-2-pyridinyl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene has a molecular weight of 659.71 g/mol, XLogP of 12.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(5-bromo-2,4-ditert-butylphenoxy)-14-(4-tert-butyl-2-pyridinyl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene is sourced from PubChem (CID 176784077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).