12-N,18-N-bis(4-tert-butylphenyl)-15-[4-(4-tert-butylphenyl)sulfanylphenyl]-12-N,18-N-bis(3-methylphenyl)-15-(4-trimethylsilylphenyl)-4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-12,18-diamine

C84H80N2O2SSi — CID 163820782

About 12-N,18-N-bis(4-tert-butylphenyl)-15-[4-(4-tert-butylphenyl)sulfanylphenyl]-12-N,18-N-bis(3-methylphenyl)-15-(4-trimethylsilylphenyl)-4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-12,18-diamine

12-N,18-N-bis(4-tert-butylphenyl)-15-[4-(4-tert-butylphenyl)sulfanylphenyl]-12-N,18-N-bis(3-methylphenyl)-15-(4-trimethylsilylphenyl)-4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-12,18-diamine (PubChem CID 163820782) has the molecular formula C84H80N2O2SSi and a molecular weight of 1209.73 g/mol. Its IUPAC name is 12-N,18-N-bis(4-tert-butylphenyl)-15-[4-(4-tert-butylphenyl)sulfanylphenyl]-12-N,18-N-bis(3-methylphenyl)-15-(4-trimethylsilylphenyl)-4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-12,18-diamine.

Molecular Properties

• Compound Name: 12-N,18-N-bis(4-tert-butylphenyl)-15-[4-(4-tert-butylphenyl)sulfanylphenyl]-12-N,18-N-bis(3-methylphenyl)-15-(4-trimethylsilylphenyl)-4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-12,18-diamine
• PubChem CID: 163820782
• Molecular Formula: C84H80N2O2SSi
• Molecular Weight: 1209.73 g/mol
• Exact Mass: 1208.57
• IUPAC Name: 12-N,18-N-bis(4-tert-butylphenyl)-15-[4-(4-tert-butylphenyl)sulfanylphenyl]-12-N,18-N-bis(3-methylphenyl)-15-(4-trimethylsilylphenyl)-4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-12,18-diamine
• SMILES: Cc1cccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c(c4oc5ccccc5c24)-c2c(cc(N(c4ccc(C(C)(C)C)cc4)c4cccc(C)c4)c4c2oc2ccccc24)C3(c2ccc(Sc3ccc(C(C)(C)C)cc3)cc2)c2ccc([Si](C)(C)C)cc2)c1
• InChI: InChI=1S/C84H80N2O2SSi/c1-53-21-19-23-62(49-53)85(60-39-29-55(30-40-60)81(3,4)5)71-51-69-77(79-75(71)67-25-15-17-27-73(67)87-79)78-70(84(69,59-37-47-66(48-38-59)90(12,13)14)58-35-45-65(46-36-58)89-64-43-33-57(34-44-64)83(9,10)11)52-72(76-68-26-16-18-28-74(68)88-80(76)78)86(63-24-20-22-54(2)50-63)61-41-31-56(32-42-61)82(6,7)8/h15-52H,1-14H3
• InChIKey: SMAHJLBZOFAHKO-UHFFFAOYSA-N
• XLogP: 23.99
• TPSA: 32.76 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1209.73
LogP ≤ 5	23.99
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 12-N,18-N-bis(4-tert-butylphenyl)-15-[4-(4-tert-butylphenyl)sulfanylphenyl]-12-N,18-N-bis(3-methylphenyl)-15-(4-trimethylsilylphenyl)-4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-12,18-diamine?

The IUPAC name of 12-N,18-N-bis(4-tert-butylphenyl)-15-[4-(4-tert-butylphenyl)sulfanylphenyl]-12-N,18-N-bis(3-methylphenyl)-15-(4-trimethylsilylphenyl)-4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-12,18-diamine (CID 163820782) is 12-N,18-N-bis(4-tert-butylphenyl)-15-[4-(4-tert-butylphenyl)sulfanylphenyl]-12-N,18-N-bis(3-methylphenyl)-15-(4-trimethylsilylphenyl)-4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-12,18-diamine.

What is the SMILES notation for 12-N,18-N-bis(4-tert-butylphenyl)-15-[4-(4-tert-butylphenyl)sulfanylphenyl]-12-N,18-N-bis(3-methylphenyl)-15-(4-trimethylsilylphenyl)-4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-12,18-diamine?

The canonical SMILES for 12-N,18-N-bis(4-tert-butylphenyl)-15-[4-(4-tert-butylphenyl)sulfanylphenyl]-12-N,18-N-bis(3-methylphenyl)-15-(4-trimethylsilylphenyl)-4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-12,18-diamine is Cc1cccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c(c4oc5ccccc5c24)-c2c(cc(N(c4ccc(C(C)(C)C)cc4)c4cccc(C)c4)c4c2oc2ccccc24)C3(c2ccc(Sc3ccc(C(C)(C)C)cc3)cc2)c2ccc([Si](C)(C)C)cc2)c1.

What is the InChIKey of 12-N,18-N-bis(4-tert-butylphenyl)-15-[4-(4-tert-butylphenyl)sulfanylphenyl]-12-N,18-N-bis(3-methylphenyl)-15-(4-trimethylsilylphenyl)-4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-12,18-diamine?

The InChIKey is SMAHJLBZOFAHKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H80N2O2SSi/c1-53-21-19-23-62(49-53)85(60-39-29-55(30-40-60)81(3,4)5)71-51-69-77(79-75(71)67-25-15-17-27-73(67)87-79)78-70(84(69,59-37-47-66(48-38-59)90(12,13)14)58-35-45-65(46-36-58)89-64-43-33-57(34-44-64)83(9,10)11)52-72(76-68-26-16-18-28-74(68)88-80(76)78)86(63-24-20-22-54(2)50-63)61-41-31-56(32-42-61)82(6,7)8/h15-52H,1-14H3.

What are the key properties of 12-N,18-N-bis(4-tert-butylphenyl)-15-[4-(4-tert-butylphenyl)sulfanylphenyl]-12-N,18-N-bis(3-methylphenyl)-15-(4-trimethylsilylphenyl)-4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-12,18-diamine?

12-N,18-N-bis(4-tert-butylphenyl)-15-[4-(4-tert-butylphenyl)sulfanylphenyl]-12-N,18-N-bis(3-methylphenyl)-15-(4-trimethylsilylphenyl)-4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-12,18-diamine has a molecular weight of 1209.73 g/mol, XLogP of 23.99, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 12-N,18-N-bis(4-tert-butylphenyl)-15-[4-(4-tert-butylphenyl)sulfanylphenyl]-12-N,18-N-bis(3-methylphenyl)-15-(4-trimethylsilylphenyl)-4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-12,18-diamine is sourced from PubChem (CID 163820782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).