10-tert-butyl-18-(3-tert-butyl-5-deuteriophenyl)-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(13),9,11,14(19),15,17,23,25-dodecaene

C66H60N4O — CID 177075368

About 10-tert-butyl-18-(3-tert-butyl-5-deuteriophenyl)-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(13),9,11,14(19),15,17,23,25-dodecaene

10-tert-butyl-18-(3-tert-butyl-5-deuteriophenyl)-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(13),9,11,14(19),15,17,23,25-dodecaene (PubChem CID 177075368) has the molecular formula C66H60N4O and a molecular weight of 926.24 g/mol. Its IUPAC name is 10-tert-butyl-18-(3-tert-butyl-5-deuteriophenyl)-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(13),9,11,14(19),15,17,23,25-dodecaene.

Molecular Properties

• Compound Name: 10-tert-butyl-18-(3-tert-butyl-5-deuteriophenyl)-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(13),9,11,14(19),15,17,23,25-dodecaene
• PubChem CID: 177075368
• Molecular Formula: C66H60N4O
• Molecular Weight: 926.24 g/mol
• Exact Mass: 925.48
• IUPAC Name: 10-tert-butyl-18-(3-tert-butyl-5-deuteriophenyl)-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(13),9,11,14(19),15,17,23,25-dodecaene
• SMILES: [2H]c1cc(-c2cccc3c4ccc(C(C)(C)C)cc4c4ccccc4c4cccc5c4n(c23)CN5c2cccc(Oc3ccc4c5ccccc5n(-c5cc(C(C)(C)C)ccn5)c4c3)c2)cc(C(C)(C)C)c1
• InChI: InChI=1S/C66H60N4O/c1-64(2,3)43-19-14-18-42(36-43)49-25-16-26-55-52-32-30-44(65(4,5)6)37-57(52)51-23-11-10-22-50(51)56-27-17-29-59-63(56)69(62(49)55)41-68(59)46-20-15-21-47(39-46)71-48-31-33-54-53-24-12-13-28-58(53)70(60(54)40-48)61-38-45(34-35-67-61)66(7,8)9/h10-40H,41H2,1-9H3/i14D
• InChIKey: ONEGZBIFLBBTMY-FCFVPJCTSA-N
• XLogP: 18.18
• TPSA: 35.22 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	926.24
LogP ≤ 5	18.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 10-tert-butyl-18-(3-tert-butyl-5-deuteriophenyl)-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(13),9,11,14(19),15,17,23,25-dodecaene?

The IUPAC name of 10-tert-butyl-18-(3-tert-butyl-5-deuteriophenyl)-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(13),9,11,14(19),15,17,23,25-dodecaene (CID 177075368) is 10-tert-butyl-18-(3-tert-butyl-5-deuteriophenyl)-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(13),9,11,14(19),15,17,23,25-dodecaene.

What is the SMILES notation for 10-tert-butyl-18-(3-tert-butyl-5-deuteriophenyl)-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(13),9,11,14(19),15,17,23,25-dodecaene?

The canonical SMILES for 10-tert-butyl-18-(3-tert-butyl-5-deuteriophenyl)-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(13),9,11,14(19),15,17,23,25-dodecaene is [2H]c1cc(-c2cccc3c4ccc(C(C)(C)C)cc4c4ccccc4c4cccc5c4n(c23)CN5c2cccc(Oc3ccc4c5ccccc5n(-c5cc(C(C)(C)C)ccn5)c4c3)c2)cc(C(C)(C)C)c1.

What is the InChIKey of 10-tert-butyl-18-(3-tert-butyl-5-deuteriophenyl)-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(13),9,11,14(19),15,17,23,25-dodecaene?

The InChIKey is ONEGZBIFLBBTMY-FCFVPJCTSA-N. The full InChI is InChI=1S/C66H60N4O/c1-64(2,3)43-19-14-18-42(36-43)49-25-16-26-55-52-32-30-44(65(4,5)6)37-57(52)51-23-11-10-22-50(51)56-27-17-29-59-63(56)69(62(49)55)41-68(59)46-20-15-21-47(39-46)71-48-31-33-54-53-24-12-13-28-58(53)70(60(54)40-48)61-38-45(34-35-67-61)66(7,8)9/h10-40H,41H2,1-9H3/i14D.

What are the key properties of 10-tert-butyl-18-(3-tert-butyl-5-deuteriophenyl)-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(13),9,11,14(19),15,17,23,25-dodecaene?

10-tert-butyl-18-(3-tert-butyl-5-deuteriophenyl)-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(13),9,11,14(19),15,17,23,25-dodecaene has a molecular weight of 926.24 g/mol, XLogP of 18.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 10-tert-butyl-18-(3-tert-butyl-5-deuteriophenyl)-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(13),9,11,14(19),15,17,23,25-dodecaene is sourced from PubChem (CID 177075368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).