[3-tert-butyl-5-[22-[3-[9-(4-tert-butyl-2-pyridinyl)-4-carbazol-9-ylcarbazol-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]-triphenylsilane

C92H73N5OSi — CID 177075527

About [3-tert-butyl-5-[22-[3-[9-(4-tert-butyl-2-pyridinyl)-4-carbazol-9-ylcarbazol-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]-triphenylsilane

[3-tert-butyl-5-[22-[3-[9-(4-tert-butyl-2-pyridinyl)-4-carbazol-9-ylcarbazol-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]-triphenylsilane (PubChem CID 177075527) has the molecular formula C92H73N5OSi and a molecular weight of 1292.72 g/mol. Its IUPAC name is [3-tert-butyl-5-[22-[3-[9-(4-tert-butyl-2-pyridinyl)-4-carbazol-9-ylcarbazol-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]-triphenylsilane.

Molecular Properties

• Compound Name: [3-tert-butyl-5-[22-[3-[9-(4-tert-butyl-2-pyridinyl)-4-carbazol-9-ylcarbazol-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]-triphenylsilane
• PubChem CID: 177075527
• Molecular Formula: C92H73N5OSi
• Molecular Weight: 1292.72 g/mol
• Exact Mass: 1291.56
• IUPAC Name: [3-tert-butyl-5-[22-[3-[9-(4-tert-butyl-2-pyridinyl)-4-carbazol-9-ylcarbazol-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]-triphenylsilane
• SMILES: CC(C)(C)c1cc(-c2cccc3c4ccccc4c4ccccc4c4cccc5c4n(c23)CN5c2cccc(Oc3cc(-n4c5ccccc5c5ccccc54)c4c5ccccc5n(-c5cc(C(C)(C)C)ccn5)c4c3)c2)cc([Si](c2ccccc2)(c2ccccc2)c2ccccc2)c1
• InChI: InChI=1S/C92H73N5OSi/c1-91(2,3)62-51-52-93-87(56-62)97-83-49-25-22-43-80(83)88-85(96-81-47-23-20-41-76(81)77-42-21-24-48-82(77)96)58-66(59-86(88)97)98-65-30-26-29-64(57-65)94-60-95-89-71(44-27-45-78(89)74-39-18-16-37-72(74)73-38-17-19-40-75(73)79-46-28-50-84(94)90(79)95)61-53-63(92(4,5)6)55-70(54-61)99(67-31-10-7-11-32-67,68-33-12-8-13-34-68)69-35-14-9-15-36-69/h7-59H,60H2,1-6H3
• InChIKey: CNMUAQCQIITFAA-UHFFFAOYSA-N
• XLogP: 21.36
• TPSA: 40.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1292.72
LogP ≤ 5	21.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-tert-butyl-5-[22-[3-[9-(4-tert-butyl-2-pyridinyl)-4-carbazol-9-ylcarbazol-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]-triphenylsilane?

The IUPAC name of [3-tert-butyl-5-[22-[3-[9-(4-tert-butyl-2-pyridinyl)-4-carbazol-9-ylcarbazol-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]-triphenylsilane (CID 177075527) is [3-tert-butyl-5-[22-[3-[9-(4-tert-butyl-2-pyridinyl)-4-carbazol-9-ylcarbazol-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]-triphenylsilane.

What is the SMILES notation for [3-tert-butyl-5-[22-[3-[9-(4-tert-butyl-2-pyridinyl)-4-carbazol-9-ylcarbazol-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]-triphenylsilane?

The canonical SMILES for [3-tert-butyl-5-[22-[3-[9-(4-tert-butyl-2-pyridinyl)-4-carbazol-9-ylcarbazol-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]-triphenylsilane is CC(C)(C)c1cc(-c2cccc3c4ccccc4c4ccccc4c4cccc5c4n(c23)CN5c2cccc(Oc3cc(-n4c5ccccc5c5ccccc54)c4c5ccccc5n(-c5cc(C(C)(C)C)ccn5)c4c3)c2)cc([Si](c2ccccc2)(c2ccccc2)c2ccccc2)c1.

What is the InChIKey of [3-tert-butyl-5-[22-[3-[9-(4-tert-butyl-2-pyridinyl)-4-carbazol-9-ylcarbazol-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]-triphenylsilane?

The InChIKey is CNMUAQCQIITFAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H73N5OSi/c1-91(2,3)62-51-52-93-87(56-62)97-83-49-25-22-43-80(83)88-85(96-81-47-23-20-41-76(81)77-42-21-24-48-82(77)96)58-66(59-86(88)97)98-65-30-26-29-64(57-65)94-60-95-89-71(44-27-45-78(89)74-39-18-16-37-72(74)73-38-17-19-40-75(73)79-46-28-50-84(94)90(79)95)61-53-63(92(4,5)6)55-70(54-61)99(67-31-10-7-11-32-67,68-33-12-8-13-34-68)69-35-14-9-15-36-69/h7-59H,60H2,1-6H3.

What are the key properties of [3-tert-butyl-5-[22-[3-[9-(4-tert-butyl-2-pyridinyl)-4-carbazol-9-ylcarbazol-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]-triphenylsilane?

[3-tert-butyl-5-[22-[3-[9-(4-tert-butyl-2-pyridinyl)-4-carbazol-9-ylcarbazol-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]-triphenylsilane has a molecular weight of 1292.72 g/mol, XLogP of 21.36, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-tert-butyl-5-[22-[3-[9-(4-tert-butyl-2-pyridinyl)-4-carbazol-9-ylcarbazol-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]-triphenylsilane is sourced from PubChem (CID 177075527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).