[22-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-18-(3,5-ditert-butylphenyl)-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2(7),3,5,8,10,12,14(19),15,17,23,25-dodecaen-5-yl]-triphenylsilane

C84H74N4OSi — CID 176850882

About [22-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-18-(3,5-ditert-butylphenyl)-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2(7),3,5,8,10,12,14(19),15,17,23,25-dodecaen-5-yl]-triphenylsilane

[22-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-18-(3,5-ditert-butylphenyl)-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2(7),3,5,8,10,12,14(19),15,17,23,25-dodecaen-5-yl]-triphenylsilane (PubChem CID 176850882) has the molecular formula C84H74N4OSi and a molecular weight of 1183.63 g/mol. Its IUPAC name is [22-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-18-(3,5-ditert-butylphenyl)-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2(7),3,5,8,10,12,14(19),15,17,23,25-dodecaen-5-yl]-triphenylsilane.

Molecular Properties

• Compound Name: [22-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-18-(3,5-ditert-butylphenyl)-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2(7),3,5,8,10,12,14(19),15,17,23,25-dodecaen-5-yl]-triphenylsilane
• PubChem CID: 176850882
• Molecular Formula: C84H74N4OSi
• Molecular Weight: 1183.63 g/mol
• Exact Mass: 1182.56
• IUPAC Name: [22-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-18-(3,5-ditert-butylphenyl)-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2(7),3,5,8,10,12,14(19),15,17,23,25-dodecaen-5-yl]-triphenylsilane
• SMILES: CC(C)(C)c1cc(-c2cccc3c4ccccc4c4cc([Si](c5ccccc5)(c5ccccc5)c5ccccc5)ccc4c4cccc5c4n(c23)CN5c2cccc(Oc3ccc4c5ccccc5n(-c5cc(C(C)(C)C)ccn5)c4c3)c2)cc(C(C)(C)C)c1
• InChI: InChI=1S/C84H74N4OSi/c1-82(2,3)57-46-47-85-79(51-57)88-76-40-22-21-36-71(76)72-44-42-62(53-78(72)88)89-61-27-23-26-60(52-61)86-55-87-80-67(56-48-58(83(4,5)6)50-59(49-56)84(7,8)9)37-24-38-73(80)68-34-19-20-35-69(68)75-54-66(43-45-70(75)74-39-25-41-77(86)81(74)87)90(63-28-13-10-14-29-63,64-30-15-11-16-31-64)65-32-17-12-18-33-65/h10-54H,55H2,1-9H3
• InChIKey: DZIJKFCKGNLOLA-UHFFFAOYSA-N
• XLogP: 19.56
• TPSA: 35.22 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1183.63
LogP ≤ 5	19.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 [22-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-18-(3,5-ditert-butylphenyl)-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2(7),3,5,8,10,12,14(19),15,17,23,25-dodecaen-5-yl]-triphenylsilane?

The IUPAC name of [22-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-18-(3,5-ditert-butylphenyl)-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2(7),3,5,8,10,12,14(19),15,17,23,25-dodecaen-5-yl]-triphenylsilane (CID 176850882) is [22-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-18-(3,5-ditert-butylphenyl)-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2(7),3,5,8,10,12,14(19),15,17,23,25-dodecaen-5-yl]-triphenylsilane.

What is the SMILES notation for [22-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-18-(3,5-ditert-butylphenyl)-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2(7),3,5,8,10,12,14(19),15,17,23,25-dodecaen-5-yl]-triphenylsilane?

The canonical SMILES for [22-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-18-(3,5-ditert-butylphenyl)-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2(7),3,5,8,10,12,14(19),15,17,23,25-dodecaen-5-yl]-triphenylsilane is CC(C)(C)c1cc(-c2cccc3c4ccccc4c4cc([Si](c5ccccc5)(c5ccccc5)c5ccccc5)ccc4c4cccc5c4n(c23)CN5c2cccc(Oc3ccc4c5ccccc5n(-c5cc(C(C)(C)C)ccn5)c4c3)c2)cc(C(C)(C)C)c1.

What is the InChIKey of [22-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-18-(3,5-ditert-butylphenyl)-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2(7),3,5,8,10,12,14(19),15,17,23,25-dodecaen-5-yl]-triphenylsilane?

The InChIKey is DZIJKFCKGNLOLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H74N4OSi/c1-82(2,3)57-46-47-85-79(51-57)88-76-40-22-21-36-71(76)72-44-42-62(53-78(72)88)89-61-27-23-26-60(52-61)86-55-87-80-67(56-48-58(83(4,5)6)50-59(49-56)84(7,8)9)37-24-38-73(80)68-34-19-20-35-69(68)75-54-66(43-45-70(75)74-39-25-41-77(86)81(74)87)90(63-28-13-10-14-29-63,64-30-15-11-16-31-64)65-32-17-12-18-33-65/h10-54H,55H2,1-9H3.

What are the key properties of [22-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-18-(3,5-ditert-butylphenyl)-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2(7),3,5,8,10,12,14(19),15,17,23,25-dodecaen-5-yl]-triphenylsilane?

[22-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-18-(3,5-ditert-butylphenyl)-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2(7),3,5,8,10,12,14(19),15,17,23,25-dodecaen-5-yl]-triphenylsilane has a molecular weight of 1183.63 g/mol, XLogP of 19.56, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [22-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-18-(3,5-ditert-butylphenyl)-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2(7),3,5,8,10,12,14(19),15,17,23,25-dodecaen-5-yl]-triphenylsilane is sourced from PubChem (CID 176850882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).