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]-9-(2-deuteriopropan-2-yl)-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8(13),9,11,14(19),15,17,23,25-dodecaene

C69H66N4O — CID 177075486

About 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]-9-(2-deuteriopropan-2-yl)-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8(13),9,11,14(19),15,17,23,25-dodecaene

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]-9-(2-deuteriopropan-2-yl)-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8(13),9,11,14(19),15,17,23,25-dodecaene (PubChem CID 177075486) has the molecular formula C69H66N4O and a molecular weight of 977.38 g/mol. Its IUPAC name is 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]-9-(2-deuteriopropan-2-yl)-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8(13),9,11,14(19),15,17,23,25-dodecaene.

Molecular Properties

• Compound Name: 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]-9-(2-deuteriopropan-2-yl)-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8(13),9,11,14(19),15,17,23,25-dodecaene
• PubChem CID: 177075486
• Molecular Formula: C69H66N4O
• Molecular Weight: 977.38 g/mol
• Exact Mass: 976.59
• IUPAC Name: 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]-9-(2-deuteriopropan-2-yl)-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8(13),9,11,14(19),15,17,23,25-dodecaene
• SMILES: [2H]C(C)(C)c1cccc2c3cccc(-c4cc(C(C)(C)C)cc(C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])c4)c3n3c4c(cccc4c4ccccc4c12)N(c1cccc(Oc2ccc4c5ccccc5n(-c5cc(C(C)(C)C)ccn5)c4c2)c1)C3
• InChI: InChI=1S/C69H66N4O/c1-43(2)51-25-17-27-57-59-28-18-26-52(44-36-46(68(6,7)8)38-47(37-44)69(9,10)11)65(59)72-42-71(61-31-19-29-58(66(61)72)53-22-12-13-24-56(53)64(51)57)48-20-16-21-49(40-48)74-50-32-33-55-54-23-14-15-30-60(54)73(62(55)41-50)63-39-45(34-35-70-63)67(3,4)5/h12-41,43H,42H2,1-11H3/i6D3,7D3,8D3,43D
• InChIKey: MHFVCTMSGFKSMK-RVIQAYEBSA-N
• XLogP: 19.30
• TPSA: 35.22 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	977.38
LogP ≤ 5	19.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 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]-9-(2-deuteriopropan-2-yl)-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8(13),9,11,14(19),15,17,23,25-dodecaene?

The IUPAC name of 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]-9-(2-deuteriopropan-2-yl)-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8(13),9,11,14(19),15,17,23,25-dodecaene (CID 177075486) is 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]-9-(2-deuteriopropan-2-yl)-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8(13),9,11,14(19),15,17,23,25-dodecaene.

What is the SMILES notation for 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]-9-(2-deuteriopropan-2-yl)-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8(13),9,11,14(19),15,17,23,25-dodecaene?

The canonical SMILES for 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]-9-(2-deuteriopropan-2-yl)-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8(13),9,11,14(19),15,17,23,25-dodecaene is [2H]C(C)(C)c1cccc2c3cccc(-c4cc(C(C)(C)C)cc(C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])c4)c3n3c4c(cccc4c4ccccc4c12)N(c1cccc(Oc2ccc4c5ccccc5n(-c5cc(C(C)(C)C)ccn5)c4c2)c1)C3.

What is the InChIKey of 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]-9-(2-deuteriopropan-2-yl)-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8(13),9,11,14(19),15,17,23,25-dodecaene?

The InChIKey is MHFVCTMSGFKSMK-RVIQAYEBSA-N. The full InChI is InChI=1S/C69H66N4O/c1-43(2)51-25-17-27-57-59-28-18-26-52(44-36-46(68(6,7)8)38-47(37-44)69(9,10)11)65(59)72-42-71(61-31-19-29-58(66(61)72)53-22-12-13-24-56(53)64(51)57)48-20-16-21-49(40-48)74-50-32-33-55-54-23-14-15-30-60(54)73(62(55)41-50)63-39-45(34-35-70-63)67(3,4)5/h12-41,43H,42H2,1-11H3/i6D3,7D3,8D3,43D.

What are the key properties of 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]-9-(2-deuteriopropan-2-yl)-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8(13),9,11,14(19),15,17,23,25-dodecaene?

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]-9-(2-deuteriopropan-2-yl)-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8(13),9,11,14(19),15,17,23,25-dodecaene has a molecular weight of 977.38 g/mol, XLogP of 19.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 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]-9-(2-deuteriopropan-2-yl)-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8(13),9,11,14(19),15,17,23,25-dodecaene is sourced from PubChem (CID 177075486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).