[3-[18-[3-tert-butyl-5-(4-tert-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

C75H72N4OSi — CID 177075374

About [3-[18-[3-tert-butyl-5-(4-tert-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-(4-tert-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 177075374) has the molecular formula C75H72N4OSi and a molecular weight of 1073.51 g/mol. Its IUPAC name is [3-[18-[3-tert-butyl-5-(4-tert-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-(4-tert-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: 177075374
• Molecular Formula: C75H72N4OSi
• Molecular Weight: 1073.51 g/mol
• Exact Mass: 1072.55
• IUPAC Name: [3-[18-[3-tert-butyl-5-(4-tert-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)c1ccc(-c2cc(-c3cccc4c5ccccc5c5ccccc5c5cccc6c5n(c34)CN6c3cc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)cc([Si](C)(C)C)c3)cc(C(C)(C)C)c2)cc1
• InChI: InChI=1S/C75H72N4OSi/c1-73(2,3)51-33-31-48(32-34-51)49-39-50(41-53(40-49)75(7,8)9)58-26-19-27-65-61-23-15-13-21-59(61)60-22-14-16-24-62(60)66-28-20-30-68-72(66)78(71(58)65)47-77(68)54-43-56(45-57(44-54)81(10,11)12)80-55-35-36-64-63-25-17-18-29-67(63)79(69(64)46-55)70-42-52(37-38-76-70)74(4,5)6/h13-46H,47H2,1-12H3
• InChIKey: HCIRHHKHBQOVQH-UHFFFAOYSA-N
• XLogP: 20.39
• TPSA: 35.22 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1073.51
LogP ≤ 5	20.39
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-(4-tert-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-(4-tert-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 177075374) is [3-[18-[3-tert-butyl-5-(4-tert-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-(4-tert-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-(4-tert-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)c1ccc(-c2cc(-c3cccc4c5ccccc5c5ccccc5c5cccc6c5n(c34)CN6c3cc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)cc([Si](C)(C)C)c3)cc(C(C)(C)C)c2)cc1.

What is the InChIKey of [3-[18-[3-tert-butyl-5-(4-tert-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 HCIRHHKHBQOVQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H72N4OSi/c1-73(2,3)51-33-31-48(32-34-51)49-39-50(41-53(40-49)75(7,8)9)58-26-19-27-65-61-23-15-13-21-59(61)60-22-14-16-24-62(60)66-28-20-30-68-72(66)78(71(58)65)47-77(68)54-43-56(45-57(44-54)81(10,11)12)80-55-35-36-64-63-25-17-18-29-67(63)79(69(64)46-55)70-42-52(37-38-76-70)74(4,5)6/h13-46H,47H2,1-12H3.

What are the key properties of [3-[18-[3-tert-butyl-5-(4-tert-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-(4-tert-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 1073.51 g/mol, XLogP of 20.39, 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-(4-tert-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 177075374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).