24-tert-butyl-18-[3-tert-butyl-5-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]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),2,4,6,8,10,12,14(19),15,17,23,25-dodecaene

C70H68N4O — CID 177075402

About 24-tert-butyl-18-[3-tert-butyl-5-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]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),2,4,6,8,10,12,14(19),15,17,23,25-dodecaene

24-tert-butyl-18-[3-tert-butyl-5-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]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),2,4,6,8,10,12,14(19),15,17,23,25-dodecaene (PubChem CID 177075402) has the molecular formula C70H68N4O and a molecular weight of 990.40 g/mol. Its IUPAC name is 24-tert-butyl-18-[3-tert-butyl-5-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]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),2,4,6,8,10,12,14(19),15,17,23,25-dodecaene.

Molecular Properties

• Compound Name: 24-tert-butyl-18-[3-tert-butyl-5-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]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),2,4,6,8,10,12,14(19),15,17,23,25-dodecaene
• PubChem CID: 177075402
• Molecular Formula: C70H68N4O
• Molecular Weight: 990.40 g/mol
• Exact Mass: 989.60
• IUPAC Name: 24-tert-butyl-18-[3-tert-butyl-5-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]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),2,4,6,8,10,12,14(19),15,17,23,25-dodecaene
• SMILES: [2H]C([2H])([2H])C(c1cc(-c2cccc3c4ccccc4c4ccccc4c4ccc(C(C)(C)C)c5c4n(c23)CN5c2cccc(Oc3ccc4c5ccccc5n(-c5cc(C(C)(C)C)ccn5)c4c3)c2)cc(C(C)(C)C)c1)(C([2H])([2H])[2H])C([2H])([2H])[2H]
• InChI: InChI=1S/C70H68N4O/c1-67(2,3)45-35-36-71-63(40-45)74-61-30-18-17-27-56(61)57-32-31-50(42-62(57)74)75-49-22-19-21-48(41-49)72-43-73-64-51(44-37-46(68(4,5)6)39-47(38-44)69(7,8)9)28-20-29-58(64)54-25-15-13-23-52(54)53-24-14-16-26-55(53)59-33-34-60(70(10,11)12)66(72)65(59)73/h13-42H,43H2,1-12H3/i4D3,5D3,6D3
• InChIKey: CGWMKWSEJNGDJR-ASMGOKTBSA-N
• XLogP: 19.48
• TPSA: 35.22 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	990.40
LogP ≤ 5	19.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 24-tert-butyl-18-[3-tert-butyl-5-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]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),2,4,6,8,10,12,14(19),15,17,23,25-dodecaene?

The IUPAC name of 24-tert-butyl-18-[3-tert-butyl-5-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]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),2,4,6,8,10,12,14(19),15,17,23,25-dodecaene (CID 177075402) is 24-tert-butyl-18-[3-tert-butyl-5-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]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),2,4,6,8,10,12,14(19),15,17,23,25-dodecaene.

What is the SMILES notation for 24-tert-butyl-18-[3-tert-butyl-5-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]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),2,4,6,8,10,12,14(19),15,17,23,25-dodecaene?

The canonical SMILES for 24-tert-butyl-18-[3-tert-butyl-5-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]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),2,4,6,8,10,12,14(19),15,17,23,25-dodecaene is [2H]C([2H])([2H])C(c1cc(-c2cccc3c4ccccc4c4ccccc4c4ccc(C(C)(C)C)c5c4n(c23)CN5c2cccc(Oc3ccc4c5ccccc5n(-c5cc(C(C)(C)C)ccn5)c4c3)c2)cc(C(C)(C)C)c1)(C([2H])([2H])[2H])C([2H])([2H])[2H].

What is the InChIKey of 24-tert-butyl-18-[3-tert-butyl-5-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]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),2,4,6,8,10,12,14(19),15,17,23,25-dodecaene?

The InChIKey is CGWMKWSEJNGDJR-ASMGOKTBSA-N. The full InChI is InChI=1S/C70H68N4O/c1-67(2,3)45-35-36-71-63(40-45)74-61-30-18-17-27-56(61)57-32-31-50(42-62(57)74)75-49-22-19-21-48(41-49)72-43-73-64-51(44-37-46(68(4,5)6)39-47(38-44)69(7,8)9)28-20-29-58(64)54-25-15-13-23-52(54)53-24-14-16-26-55(53)59-33-34-60(70(10,11)12)66(72)65(59)73/h13-42H,43H2,1-12H3/i4D3,5D3,6D3.

What are the key properties of 24-tert-butyl-18-[3-tert-butyl-5-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]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),2,4,6,8,10,12,14(19),15,17,23,25-dodecaene?

24-tert-butyl-18-[3-tert-butyl-5-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]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),2,4,6,8,10,12,14(19),15,17,23,25-dodecaene has a molecular weight of 990.40 g/mol, XLogP of 19.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 24-tert-butyl-18-[3-tert-butyl-5-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]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),2,4,6,8,10,12,14(19),15,17,23,25-dodecaene is sourced from PubChem (CID 177075402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).