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]-4-phenyl-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

C72H64N4O — CID 177075895

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]-4-phenyl-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

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]-4-phenyl-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 177075895) has the molecular formula C72H64N4O and a molecular weight of 1010.39 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]-4-phenyl-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: 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]-4-phenyl-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: 177075895
• Molecular Formula: C72H64N4O
• Molecular Weight: 1010.39 g/mol
• Exact Mass: 1009.56
• 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]-4-phenyl-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: [2H]C([2H])([2H])C(c1cc(-c2cccc3c4ccccc4c4ccc(-c5ccccc5)cc4c4cccc5c4n(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/C72H64N4O/c1-70(2,3)49-36-37-73-67(42-49)76-64-30-16-15-26-59(64)60-35-33-54(44-66(60)76)77-53-23-17-22-52(43-53)74-45-75-68-55(48-38-50(71(4,5)6)41-51(39-48)72(7,8)9)27-18-28-61(68)57-25-14-13-24-56(57)58-34-32-47(46-20-11-10-12-21-46)40-63(58)62-29-19-31-65(74)69(62)75/h10-44H,45H2,1-9H3/i4D3,5D3,6D3
• InChIKey: KBVBDQDPGVTFBK-ASMGOKTBSA-N
• XLogP: 19.85
• TPSA: 35.22 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1010.39
LogP ≤ 5	19.85
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]-4-phenyl-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 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]-4-phenyl-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 177075895) 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]-4-phenyl-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 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]-4-phenyl-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 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]-4-phenyl-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 [2H]C([2H])([2H])C(c1cc(-c2cccc3c4ccccc4c4ccc(-c5ccccc5)cc4c4cccc5c4n(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 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]-4-phenyl-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 KBVBDQDPGVTFBK-ASMGOKTBSA-N. The full InChI is InChI=1S/C72H64N4O/c1-70(2,3)49-36-37-73-67(42-49)76-64-30-16-15-26-59(64)60-35-33-54(44-66(60)76)77-53-23-17-22-52(43-53)74-45-75-68-55(48-38-50(71(4,5)6)41-51(39-48)72(7,8)9)27-18-28-61(68)57-25-14-13-24-56(57)58-34-32-47(46-20-11-10-12-21-46)40-63(58)62-29-19-31-65(74)69(62)75/h10-44H,45H2,1-9H3/i4D3,5D3,6D3.

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]-4-phenyl-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?

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]-4-phenyl-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 1010.39 g/mol, XLogP of 19.85, 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]-4-phenyl-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 177075895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).