22-[3-[9-(4-tert-butyl-2-pyridinyl)-5-phenylcarbazol-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

C69H58N4O — CID 177075632

About 22-[3-[9-(4-tert-butyl-2-pyridinyl)-5-phenylcarbazol-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)-5-phenylcarbazol-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 177075632) has the molecular formula C69H58N4O and a molecular weight of 962.27 g/mol. Its IUPAC name is 22-[3-[9-(4-tert-butyl-2-pyridinyl)-5-phenylcarbazol-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)-5-phenylcarbazol-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: 177075632
• Molecular Formula: C69H58N4O
• Molecular Weight: 962.27 g/mol
• Exact Mass: 961.48
• IUPAC Name: 22-[3-[9-(4-tert-butyl-2-pyridinyl)-5-phenylcarbazol-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(Oc3ccc4c5c(-c6ccccc6)cccc5n(-c5cc(C(C)(C)C)ccn5)c4c3)c2)cc(C(C)(C)C)c1
• InChI: InChI=1S/C69H58N4O/c1-44-37-46(39-48(38-44)69(5,6)7)53-28-16-29-58-56-25-13-11-23-54(56)55-24-12-14-26-57(55)59-30-18-32-62-67(59)72(66(53)58)43-71(62)49-21-15-22-50(41-49)74-51-33-34-60-63(42-51)73(64-40-47(35-36-70-64)68(2,3)4)61-31-17-27-52(65(60)61)45-19-9-8-10-20-45/h8-42H,43H2,1-7H3/i1D3
• InChIKey: UXTDMESJQKNJFR-FIBGUPNXSA-N
• XLogP: 18.86
• TPSA: 35.22 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	962.27
LogP ≤ 5	18.86
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)-5-phenylcarbazol-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)-5-phenylcarbazol-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 177075632) is 22-[3-[9-(4-tert-butyl-2-pyridinyl)-5-phenylcarbazol-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)-5-phenylcarbazol-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)-5-phenylcarbazol-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(Oc3ccc4c5c(-c6ccccc6)cccc5n(-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)-5-phenylcarbazol-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 UXTDMESJQKNJFR-FIBGUPNXSA-N. The full InChI is InChI=1S/C69H58N4O/c1-44-37-46(39-48(38-44)69(5,6)7)53-28-16-29-58-56-25-13-11-23-54(56)55-24-12-14-26-57(55)59-30-18-32-62-67(59)72(66(53)58)43-71(62)49-21-15-22-50(41-49)74-51-33-34-60-63(42-51)73(64-40-47(35-36-70-64)68(2,3)4)61-31-17-27-52(65(60)61)45-19-9-8-10-20-45/h8-42H,43H2,1-7H3/i1D3.

What are the key properties of 22-[3-[9-(4-tert-butyl-2-pyridinyl)-5-phenylcarbazol-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)-5-phenylcarbazol-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 962.27 g/mol, XLogP of 18.86, 7 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)-5-phenylcarbazol-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 177075632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).