[3-[18-[3-tert-butyl-5-(3,5-ditert-butylphenyl)phenyl]-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-22-yl]-5-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-trimethylsilane

C79H80N4OSi — CID 177075803

About [3-[18-[3-tert-butyl-5-(3,5-ditert-butylphenyl)phenyl]-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-22-yl]-5-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-trimethylsilane

[3-[18-[3-tert-butyl-5-(3,5-ditert-butylphenyl)phenyl]-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-22-yl]-5-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-trimethylsilane (PubChem CID 177075803) has the molecular formula C79H80N4OSi and a molecular weight of 1129.62 g/mol. Its IUPAC name is [3-[18-[3-tert-butyl-5-(3,5-ditert-butylphenyl)phenyl]-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-22-yl]-5-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-trimethylsilane.

Molecular Properties

• Compound Name: [3-[18-[3-tert-butyl-5-(3,5-ditert-butylphenyl)phenyl]-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-22-yl]-5-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-trimethylsilane
• PubChem CID: 177075803
• Molecular Formula: C79H80N4OSi
• Molecular Weight: 1129.62 g/mol
• Exact Mass: 1128.61
• IUPAC Name: [3-[18-[3-tert-butyl-5-(3,5-ditert-butylphenyl)phenyl]-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-22-yl]-5-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-trimethylsilane
• SMILES: CC(C)(C)c1cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc(-c2cccc3c4ccccc4c4ccccc4c4cccc5c4n(c23)CN5c2cc(Oc3ccc4c5ccccc5n(-c5cc(C(C)(C)C)ccn5)c4c3)cc([Si](C)(C)C)c2)c1
• InChI: InChI=1S/C79H80N4OSi/c1-76(2,3)53-36-37-80-73(44-53)83-70-32-21-20-28-66(70)67-35-34-58(48-72(67)83)84-59-45-57(46-60(47-59)85(13,14)15)81-49-82-74-61(52-38-50(39-54(42-52)77(4,5)6)51-40-55(78(7,8)9)43-56(41-51)79(10,11)12)29-22-30-68(74)64-26-18-16-24-62(64)63-25-17-19-27-65(63)69-31-23-33-71(81)75(69)82/h16-48H,49H2,1-15H3
• InChIKey: ARHPNPXVGNMIMU-UHFFFAOYSA-N
• XLogP: 21.69
• TPSA: 35.22 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1129.62
LogP ≤ 5	21.69
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-[18-[3-tert-butyl-5-(3,5-ditert-butylphenyl)phenyl]-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-22-yl]-5-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-trimethylsilane?

The IUPAC name of [3-[18-[3-tert-butyl-5-(3,5-ditert-butylphenyl)phenyl]-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-22-yl]-5-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-trimethylsilane (CID 177075803) is [3-[18-[3-tert-butyl-5-(3,5-ditert-butylphenyl)phenyl]-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-22-yl]-5-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-trimethylsilane.

What is the SMILES notation for [3-[18-[3-tert-butyl-5-(3,5-ditert-butylphenyl)phenyl]-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-22-yl]-5-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-trimethylsilane?

The canonical SMILES for [3-[18-[3-tert-butyl-5-(3,5-ditert-butylphenyl)phenyl]-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-22-yl]-5-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-trimethylsilane is CC(C)(C)c1cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc(-c2cccc3c4ccccc4c4ccccc4c4cccc5c4n(c23)CN5c2cc(Oc3ccc4c5ccccc5n(-c5cc(C(C)(C)C)ccn5)c4c3)cc([Si](C)(C)C)c2)c1.

What is the InChIKey of [3-[18-[3-tert-butyl-5-(3,5-ditert-butylphenyl)phenyl]-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-22-yl]-5-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-trimethylsilane?

The InChIKey is ARHPNPXVGNMIMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H80N4OSi/c1-76(2,3)53-36-37-80-73(44-53)83-70-32-21-20-28-66(70)67-35-34-58(48-72(67)83)84-59-45-57(46-60(47-59)85(13,14)15)81-49-82-74-61(52-38-50(39-54(42-52)77(4,5)6)51-40-55(78(7,8)9)43-56(41-51)79(10,11)12)29-22-30-68(74)64-26-18-16-24-62(64)63-25-17-19-27-65(63)69-31-23-33-71(81)75(69)82/h16-48H,49H2,1-15H3.

What are the key properties of [3-[18-[3-tert-butyl-5-(3,5-ditert-butylphenyl)phenyl]-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-22-yl]-5-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-trimethylsilane?

[3-[18-[3-tert-butyl-5-(3,5-ditert-butylphenyl)phenyl]-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-22-yl]-5-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-trimethylsilane has a molecular weight of 1129.62 g/mol, XLogP of 21.69, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[18-[3-tert-butyl-5-(3,5-ditert-butylphenyl)phenyl]-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-22-yl]-5-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-trimethylsilane is sourced from PubChem (CID 177075803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).