22-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-18-[3-tert-butyl-5-(trideuteriomethyl)phenyl]-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14(19),15,17,23,25-dodecaene

C63H54N4O — CID 177075484

About 22-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-18-[3-tert-butyl-5-(trideuteriomethyl)phenyl]-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14(19),15,17,23,25-dodecaene

22-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-18-[3-tert-butyl-5-(trideuteriomethyl)phenyl]-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14(19),15,17,23,25-dodecaene (PubChem CID 177075484) has the molecular formula C63H54N4O and a molecular weight of 886.17 g/mol. Its IUPAC name is 22-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-18-[3-tert-butyl-5-(trideuteriomethyl)phenyl]-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14(19),15,17,23,25-dodecaene.

Molecular Properties

• Compound Name: 22-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-18-[3-tert-butyl-5-(trideuteriomethyl)phenyl]-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14(19),15,17,23,25-dodecaene
• PubChem CID: 177075484
• Molecular Formula: C63H54N4O
• Molecular Weight: 886.17 g/mol
• Exact Mass: 885.45
• IUPAC Name: 22-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-18-[3-tert-butyl-5-(trideuteriomethyl)phenyl]-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14(19),15,17,23,25-dodecaene
• SMILES: [2H]C([2H])([2H])c1cc(-c2cccc3c4ccccc4c4ccccc4c4cccc5c4n(c23)CN5c2cccc(Oc3ccc4c5ccccc5n(-c5cc(C(C)(C)C)ccn5)c4c3)c2)cc(C(C)(C)C)c1
• InChI: InChI=1S/C63H54N4O/c1-40-33-41(35-43(34-40)63(5,6)7)47-24-15-25-54-50-21-10-8-19-48(50)49-20-9-11-22-51(49)55-26-16-28-57-61(55)66(60(47)54)39-65(57)44-17-14-18-45(37-44)68-46-29-30-53-52-23-12-13-27-56(52)67(58(53)38-46)59-36-42(31-32-64-59)62(2,3)4/h8-38H,39H2,1-7H3/i1D3
• InChIKey: LAXDJKXXCUPAOL-FIBGUPNXSA-N
• XLogP: 17.19
• TPSA: 35.22 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	886.17
LogP ≤ 5	17.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 22-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-18-[3-tert-butyl-5-(trideuteriomethyl)phenyl]-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14(19),15,17,23,25-dodecaene?

The IUPAC name of 22-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-18-[3-tert-butyl-5-(trideuteriomethyl)phenyl]-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14(19),15,17,23,25-dodecaene (CID 177075484) is 22-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-18-[3-tert-butyl-5-(trideuteriomethyl)phenyl]-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14(19),15,17,23,25-dodecaene.

What is the SMILES notation for 22-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-18-[3-tert-butyl-5-(trideuteriomethyl)phenyl]-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14(19),15,17,23,25-dodecaene?

The canonical SMILES for 22-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-18-[3-tert-butyl-5-(trideuteriomethyl)phenyl]-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14(19),15,17,23,25-dodecaene is [2H]C([2H])([2H])c1cc(-c2cccc3c4ccccc4c4ccccc4c4cccc5c4n(c23)CN5c2cccc(Oc3ccc4c5ccccc5n(-c5cc(C(C)(C)C)ccn5)c4c3)c2)cc(C(C)(C)C)c1.

What is the InChIKey of 22-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-18-[3-tert-butyl-5-(trideuteriomethyl)phenyl]-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14(19),15,17,23,25-dodecaene?

The InChIKey is LAXDJKXXCUPAOL-FIBGUPNXSA-N. The full InChI is InChI=1S/C63H54N4O/c1-40-33-41(35-43(34-40)63(5,6)7)47-24-15-25-54-50-21-10-8-19-48(50)49-20-9-11-22-51(49)55-26-16-28-57-61(55)66(60(47)54)39-65(57)44-17-14-18-45(37-44)68-46-29-30-53-52-23-12-13-27-56(52)67(58(53)38-46)59-36-42(31-32-64-59)62(2,3)4/h8-38H,39H2,1-7H3/i1D3.

What are the key properties of 22-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-18-[3-tert-butyl-5-(trideuteriomethyl)phenyl]-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14(19),15,17,23,25-dodecaene?

22-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-18-[3-tert-butyl-5-(trideuteriomethyl)phenyl]-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14(19),15,17,23,25-dodecaene has a molecular weight of 886.17 g/mol, XLogP of 17.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 22-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-18-[3-tert-butyl-5-(trideuteriomethyl)phenyl]-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14(19),15,17,23,25-dodecaene is sourced from PubChem (CID 177075484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).