5-tert-butyl-18-[3-tert-butyl-5-(3,5-ditert-butylphenyl)phenyl]-22-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2(7),3,5,8,10,12,14(19),15,17,23,25-dodecaene

C80H80N4O — CID 177075276

About 5-tert-butyl-18-[3-tert-butyl-5-(3,5-ditert-butylphenyl)phenyl]-22-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2(7),3,5,8,10,12,14(19),15,17,23,25-dodecaene

5-tert-butyl-18-[3-tert-butyl-5-(3,5-ditert-butylphenyl)phenyl]-22-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2(7),3,5,8,10,12,14(19),15,17,23,25-dodecaene (PubChem CID 177075276) has the molecular formula C80H80N4O and a molecular weight of 1113.55 g/mol. Its IUPAC name is 5-tert-butyl-18-[3-tert-butyl-5-(3,5-ditert-butylphenyl)phenyl]-22-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2(7),3,5,8,10,12,14(19),15,17,23,25-dodecaene.

Molecular Properties

• Compound Name: 5-tert-butyl-18-[3-tert-butyl-5-(3,5-ditert-butylphenyl)phenyl]-22-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2(7),3,5,8,10,12,14(19),15,17,23,25-dodecaene
• PubChem CID: 177075276
• Molecular Formula: C80H80N4O
• Molecular Weight: 1113.55 g/mol
• Exact Mass: 1112.63
• IUPAC Name: 5-tert-butyl-18-[3-tert-butyl-5-(3,5-ditert-butylphenyl)phenyl]-22-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2(7),3,5,8,10,12,14(19),15,17,23,25-dodecaene
• SMILES: CC(C)(C)c1cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc(-c2cccc3c4ccccc4c4cc(C(C)(C)C)ccc4c4cccc5c4n(c23)CN5c2cccc(Oc3ccc4c5ccccc5n(-c5cc(C(C)(C)C)ccn5)c4c3)c2)c1
• InChI: InChI=1S/C80H80N4O/c1-76(2,3)53-33-35-64-68-30-22-32-71-75(68)83(49-82(71)58-23-20-24-59(47-58)85-60-34-36-66-65-27-18-19-31-70(65)84(72(66)48-60)73-46-54(37-38-81-73)77(4,5)6)74-61(28-21-29-67(74)62-25-16-17-26-63(62)69(64)45-53)52-39-50(40-55(43-52)78(7,8)9)51-41-56(79(10,11)12)44-57(42-51)80(13,14)15/h16-48H,49H2,1-15H3
• InChIKey: LQKZFXPXJNETNZ-UHFFFAOYSA-N
• XLogP: 22.44
• TPSA: 35.22 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1113.55
LogP ≤ 5	22.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-18-[3-tert-butyl-5-(3,5-ditert-butylphenyl)phenyl]-22-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2(7),3,5,8,10,12,14(19),15,17,23,25-dodecaene?

The IUPAC name of 5-tert-butyl-18-[3-tert-butyl-5-(3,5-ditert-butylphenyl)phenyl]-22-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2(7),3,5,8,10,12,14(19),15,17,23,25-dodecaene (CID 177075276) is 5-tert-butyl-18-[3-tert-butyl-5-(3,5-ditert-butylphenyl)phenyl]-22-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2(7),3,5,8,10,12,14(19),15,17,23,25-dodecaene.

What is the SMILES notation for 5-tert-butyl-18-[3-tert-butyl-5-(3,5-ditert-butylphenyl)phenyl]-22-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2(7),3,5,8,10,12,14(19),15,17,23,25-dodecaene?

The canonical SMILES for 5-tert-butyl-18-[3-tert-butyl-5-(3,5-ditert-butylphenyl)phenyl]-22-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2(7),3,5,8,10,12,14(19),15,17,23,25-dodecaene is CC(C)(C)c1cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc(-c2cccc3c4ccccc4c4cc(C(C)(C)C)ccc4c4cccc5c4n(c23)CN5c2cccc(Oc3ccc4c5ccccc5n(-c5cc(C(C)(C)C)ccn5)c4c3)c2)c1.

What is the InChIKey of 5-tert-butyl-18-[3-tert-butyl-5-(3,5-ditert-butylphenyl)phenyl]-22-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2(7),3,5,8,10,12,14(19),15,17,23,25-dodecaene?

The InChIKey is LQKZFXPXJNETNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H80N4O/c1-76(2,3)53-33-35-64-68-30-22-32-71-75(68)83(49-82(71)58-23-20-24-59(47-58)85-60-34-36-66-65-27-18-19-31-70(65)84(72(66)48-60)73-46-54(37-38-81-73)77(4,5)6)74-61(28-21-29-67(74)62-25-16-17-26-63(62)69(64)45-53)52-39-50(40-55(43-52)78(7,8)9)51-41-56(79(10,11)12)44-57(42-51)80(13,14)15/h16-48H,49H2,1-15H3.

What are the key properties of 5-tert-butyl-18-[3-tert-butyl-5-(3,5-ditert-butylphenyl)phenyl]-22-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2(7),3,5,8,10,12,14(19),15,17,23,25-dodecaene?

5-tert-butyl-18-[3-tert-butyl-5-(3,5-ditert-butylphenyl)phenyl]-22-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2(7),3,5,8,10,12,14(19),15,17,23,25-dodecaene has a molecular weight of 1113.55 g/mol, XLogP of 22.44, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-18-[3-tert-butyl-5-(3,5-ditert-butylphenyl)phenyl]-22-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2(7),3,5,8,10,12,14(19),15,17,23,25-dodecaene is sourced from PubChem (CID 177075276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).