[3-tert-butyl-5-[22-[3-[9-(4-tert-butyl-2-pyridinyl)-6-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]-trimethylsilane

C77H67N5OSi — CID 177075610

About [3-tert-butyl-5-[22-[3-[9-(4-tert-butyl-2-pyridinyl)-6-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]-trimethylsilane

[3-tert-butyl-5-[22-[3-[9-(4-tert-butyl-2-pyridinyl)-6-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]-trimethylsilane (PubChem CID 177075610) has the molecular formula C77H67N5OSi and a molecular weight of 1106.50 g/mol. Its IUPAC name is [3-tert-butyl-5-[22-[3-[9-(4-tert-butyl-2-pyridinyl)-6-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]-trimethylsilane.

Molecular Properties

• Compound Name: [3-tert-butyl-5-[22-[3-[9-(4-tert-butyl-2-pyridinyl)-6-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]-trimethylsilane
• PubChem CID: 177075610
• Molecular Formula: C77H67N5OSi
• Molecular Weight: 1106.50 g/mol
• Exact Mass: 1105.51
• IUPAC Name: [3-tert-butyl-5-[22-[3-[9-(4-tert-butyl-2-pyridinyl)-6-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]-trimethylsilane
• SMILES: CC(C)(C)c1cc(-c2cccc3c4ccccc4c4ccccc4c4cccc5c4n(c23)CN5c2cccc(Oc3ccc4c5cc(-n6c7ccccc7c7ccccc76)ccc5n(-c5cc(C(C)(C)C)ccn5)c4c3)c2)cc([Si](C)(C)C)c1
• InChI: InChI=1S/C77H67N5OSi/c1-76(2,3)50-39-40-78-73(44-50)82-70-38-35-53(81-68-32-16-14-27-62(68)63-28-15-17-33-69(63)81)46-67(70)64-37-36-55(47-72(64)82)83-54-22-18-21-52(45-54)79-48-80-74-57(49-41-51(77(4,5)6)43-56(42-49)84(7,8)9)29-19-30-65(74)60-25-12-10-23-58(60)59-24-11-13-26-61(59)66-31-20-34-71(79)75(66)80/h10-47H,48H2,1-9H3
• InChIKey: VFOPFWNISZUJKX-UHFFFAOYSA-N
• XLogP: 20.52
• TPSA: 40.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1106.50
LogP ≤ 5	20.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-tert-butyl-2-pyridinyl)-6-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]-trimethylsilane?

The IUPAC name of [3-tert-butyl-5-[22-[3-[9-(4-tert-butyl-2-pyridinyl)-6-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]-trimethylsilane (CID 177075610) is [3-tert-butyl-5-[22-[3-[9-(4-tert-butyl-2-pyridinyl)-6-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]-trimethylsilane.

What is the SMILES notation for [3-tert-butyl-5-[22-[3-[9-(4-tert-butyl-2-pyridinyl)-6-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]-trimethylsilane?

The canonical SMILES for [3-tert-butyl-5-[22-[3-[9-(4-tert-butyl-2-pyridinyl)-6-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]-trimethylsilane is CC(C)(C)c1cc(-c2cccc3c4ccccc4c4ccccc4c4cccc5c4n(c23)CN5c2cccc(Oc3ccc4c5cc(-n6c7ccccc7c7ccccc76)ccc5n(-c5cc(C(C)(C)C)ccn5)c4c3)c2)cc([Si](C)(C)C)c1.

What is the InChIKey of [3-tert-butyl-5-[22-[3-[9-(4-tert-butyl-2-pyridinyl)-6-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]-trimethylsilane?

The InChIKey is VFOPFWNISZUJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H67N5OSi/c1-76(2,3)50-39-40-78-73(44-50)82-70-38-35-53(81-68-32-16-14-27-62(68)63-28-15-17-33-69(63)81)46-67(70)64-37-36-55(47-72(64)82)83-54-22-18-21-52(45-54)79-48-80-74-57(49-41-51(77(4,5)6)43-56(42-49)84(7,8)9)29-19-30-65(74)60-25-12-10-23-58(60)59-24-11-13-26-61(59)66-31-20-34-71(79)75(66)80/h10-47H,48H2,1-9H3.

What are the key properties of [3-tert-butyl-5-[22-[3-[9-(4-tert-butyl-2-pyridinyl)-6-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]-trimethylsilane?

[3-tert-butyl-5-[22-[3-[9-(4-tert-butyl-2-pyridinyl)-6-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]-trimethylsilane has a molecular weight of 1106.50 g/mol, XLogP of 20.52, 7 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)-6-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]-trimethylsilane is sourced from PubChem (CID 177075610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).