[3-tert-butyl-5-[22-[3-[9-[4-(1,1-dideuterio-2-methylpropyl)-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-dodecaen-18-yl]phenyl]-trimethylsilane

C65H60N4OSi — CID 177075926

About [3-tert-butyl-5-[22-[3-[9-[4-(1,1-dideuterio-2-methylpropyl)-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-dodecaen-18-yl]phenyl]-trimethylsilane

[3-tert-butyl-5-[22-[3-[9-[4-(1,1-dideuterio-2-methylpropyl)-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-dodecaen-18-yl]phenyl]-trimethylsilane (PubChem CID 177075926) has the molecular formula C65H60N4OSi and a molecular weight of 943.32 g/mol. Its IUPAC name is [3-tert-butyl-5-[22-[3-[9-[4-(1,1-dideuterio-2-methylpropyl)-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-dodecaen-18-yl]phenyl]-trimethylsilane.

Molecular Properties

• Compound Name: [3-tert-butyl-5-[22-[3-[9-[4-(1,1-dideuterio-2-methylpropyl)-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-dodecaen-18-yl]phenyl]-trimethylsilane
• PubChem CID: 177075926
• Molecular Formula: C65H60N4OSi
• Molecular Weight: 943.32 g/mol
• Exact Mass: 942.47
• IUPAC Name: [3-tert-butyl-5-[22-[3-[9-[4-(1,1-dideuterio-2-methylpropyl)-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-dodecaen-18-yl]phenyl]-trimethylsilane
• SMILES: [2H]C([2H])(c1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(N5Cn6c7c(-c8cc(C(C)(C)C)cc([Si](C)(C)C)c8)cccc7c7ccccc7c7ccccc7c7cccc5c76)c4)cc32)c1)C(C)C
• InChI: InChI=1S/C65H60N4OSi/c1-42(2)34-43-32-33-66-62(35-43)69-59-28-14-13-24-55(59)56-31-30-48(40-61(56)69)70-47-19-15-18-46(39-47)67-41-68-63-50(44-36-45(65(3,4)5)38-49(37-44)71(6,7)8)25-16-26-57(63)53-22-11-9-20-51(53)52-21-10-12-23-54(52)58-27-17-29-60(67)64(58)68/h9-33,35-40,42H,34,41H2,1-8H3/i34D2
• InChIKey: RIMJAZRFJPRLGX-IDMOMOHXSA-N
• XLogP: 17.33
• TPSA: 35.22 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	943.32
LogP ≤ 5	17.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-tert-butyl-5-[22-[3-[9-[4-(1,1-dideuterio-2-methylpropyl)-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-dodecaen-18-yl]phenyl]-trimethylsilane?

The IUPAC name of [3-tert-butyl-5-[22-[3-[9-[4-(1,1-dideuterio-2-methylpropyl)-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-dodecaen-18-yl]phenyl]-trimethylsilane (CID 177075926) is [3-tert-butyl-5-[22-[3-[9-[4-(1,1-dideuterio-2-methylpropyl)-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-dodecaen-18-yl]phenyl]-trimethylsilane.

What is the SMILES notation for [3-tert-butyl-5-[22-[3-[9-[4-(1,1-dideuterio-2-methylpropyl)-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-dodecaen-18-yl]phenyl]-trimethylsilane?

The canonical SMILES for [3-tert-butyl-5-[22-[3-[9-[4-(1,1-dideuterio-2-methylpropyl)-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-dodecaen-18-yl]phenyl]-trimethylsilane is [2H]C([2H])(c1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(N5Cn6c7c(-c8cc(C(C)(C)C)cc([Si](C)(C)C)c8)cccc7c7ccccc7c7ccccc7c7cccc5c76)c4)cc32)c1)C(C)C.

What is the InChIKey of [3-tert-butyl-5-[22-[3-[9-[4-(1,1-dideuterio-2-methylpropyl)-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-dodecaen-18-yl]phenyl]-trimethylsilane?

The InChIKey is RIMJAZRFJPRLGX-IDMOMOHXSA-N. The full InChI is InChI=1S/C65H60N4OSi/c1-42(2)34-43-32-33-66-62(35-43)69-59-28-14-13-24-55(59)56-31-30-48(40-61(56)69)70-47-19-15-18-46(39-47)67-41-68-63-50(44-36-45(65(3,4)5)38-49(37-44)71(6,7)8)25-16-26-57(63)53-22-11-9-20-51(53)52-21-10-12-23-54(52)58-27-17-29-60(67)64(58)68/h9-33,35-40,42H,34,41H2,1-8H3/i34D2.

What are the key properties of [3-tert-butyl-5-[22-[3-[9-[4-(1,1-dideuterio-2-methylpropyl)-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-dodecaen-18-yl]phenyl]-trimethylsilane?

[3-tert-butyl-5-[22-[3-[9-[4-(1,1-dideuterio-2-methylpropyl)-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-dodecaen-18-yl]phenyl]-trimethylsilane has a molecular weight of 943.32 g/mol, XLogP of 17.33, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-tert-butyl-5-[22-[3-[9-[4-(1,1-dideuterio-2-methylpropyl)-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-dodecaen-18-yl]phenyl]-trimethylsilane is sourced from PubChem (CID 177075926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).