8-N,21-N-bis(4-tert-butylphenyl)-24,24-dimethyl-8-N,21-N-bis(4-triethylsilylphenyl)spiro[5-thiaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.018,23]heptacosa-1(16),2(14),3,6(11),7,9,12,17(25),18(23),19,21,26-dodecaene-15,2'-adamantane]-8,21-diamine

C81H94N2SSi2 — CID 162698552

About 8-N,21-N-bis(4-tert-butylphenyl)-24,24-dimethyl-8-N,21-N-bis(4-triethylsilylphenyl)spiro[5-thiaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.018,23]heptacosa-1(16),2(14),3,6(11),7,9,12,17(25),18(23),19,21,26-dodecaene-15,2'-adamantane]-8,21-diamine

8-N,21-N-bis(4-tert-butylphenyl)-24,24-dimethyl-8-N,21-N-bis(4-triethylsilylphenyl)spiro[5-thiaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.018,23]heptacosa-1(16),2(14),3,6(11),7,9,12,17(25),18(23),19,21,26-dodecaene-15,2'-adamantane]-8,21-diamine (PubChem CID 162698552) has the molecular formula C81H94N2SSi2 and a molecular weight of 1183.90 g/mol. Its IUPAC name is 8-N,21-N-bis(4-tert-butylphenyl)-24,24-dimethyl-8-N,21-N-bis(4-triethylsilylphenyl)spiro[5-thiaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.018,23]heptacosa-1(16),2(14),3,6(11),7,9,12,17(25),18(23),19,21,26-dodecaene-15,2'-adamantane]-8,21-diamine.

Molecular Properties

• Compound Name: 8-N,21-N-bis(4-tert-butylphenyl)-24,24-dimethyl-8-N,21-N-bis(4-triethylsilylphenyl)spiro[5-thiaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.018,23]heptacosa-1(16),2(14),3,6(11),7,9,12,17(25),18(23),19,21,26-dodecaene-15,2'-adamantane]-8,21-diamine
• PubChem CID: 162698552
• Molecular Formula: C81H94N2SSi2
• Molecular Weight: 1183.90 g/mol
• Exact Mass: 1182.67
• IUPAC Name: 8-N,21-N-bis(4-tert-butylphenyl)-24,24-dimethyl-8-N,21-N-bis(4-triethylsilylphenyl)spiro[5-thiaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.018,23]heptacosa-1(16),2(14),3,6(11),7,9,12,17(25),18(23),19,21,26-dodecaene-15,2'-adamantane]-8,21-diamine
• SMILES: CC[Si](CC)(CC)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)C(C)(C)c2ccc4c(c2-3)C2(c3cc5c(cc3-4)sc3cc(N(c4ccc(C(C)(C)C)cc4)c4ccc([Si](CC)(CC)CC)cc4)ccc35)C3CC4CC(C3)CC2C4)cc1
• InChI: InChI=1S/C81H94N2SSi2/c1-15-85(16-2,17-3)64-35-29-60(30-36-64)82(58-25-21-54(22-26-58)78(7,8)9)62-34-40-68-72(48-62)80(13,14)71-42-41-67-69-51-75-70(50-73(69)81(77(67)76(68)71)56-44-52-43-53(46-56)47-57(81)45-52)66-39-33-63(49-74(66)84-75)83(59-27-23-55(24-28-59)79(10,11)12)61-31-37-65(38-32-61)86(18-4,19-5)20-6/h21-42,48-53,56-57H,15-20,43-47H2,1-14H3
• InChIKey: MCSAJHVIGHUGFN-UHFFFAOYSA-N
• XLogP: 23.05
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1183.90
LogP ≤ 5	23.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-N,21-N-bis(4-tert-butylphenyl)-24,24-dimethyl-8-N,21-N-bis(4-triethylsilylphenyl)spiro[5-thiaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.018,23]heptacosa-1(16),2(14),3,6(11),7,9,12,17(25),18(23),19,21,26-dodecaene-15,2'-adamantane]-8,21-diamine?

The IUPAC name of 8-N,21-N-bis(4-tert-butylphenyl)-24,24-dimethyl-8-N,21-N-bis(4-triethylsilylphenyl)spiro[5-thiaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.018,23]heptacosa-1(16),2(14),3,6(11),7,9,12,17(25),18(23),19,21,26-dodecaene-15,2'-adamantane]-8,21-diamine (CID 162698552) is 8-N,21-N-bis(4-tert-butylphenyl)-24,24-dimethyl-8-N,21-N-bis(4-triethylsilylphenyl)spiro[5-thiaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.018,23]heptacosa-1(16),2(14),3,6(11),7,9,12,17(25),18(23),19,21,26-dodecaene-15,2'-adamantane]-8,21-diamine.

What is the SMILES notation for 8-N,21-N-bis(4-tert-butylphenyl)-24,24-dimethyl-8-N,21-N-bis(4-triethylsilylphenyl)spiro[5-thiaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.018,23]heptacosa-1(16),2(14),3,6(11),7,9,12,17(25),18(23),19,21,26-dodecaene-15,2'-adamantane]-8,21-diamine?

The canonical SMILES for 8-N,21-N-bis(4-tert-butylphenyl)-24,24-dimethyl-8-N,21-N-bis(4-triethylsilylphenyl)spiro[5-thiaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.018,23]heptacosa-1(16),2(14),3,6(11),7,9,12,17(25),18(23),19,21,26-dodecaene-15,2'-adamantane]-8,21-diamine is CC[Si](CC)(CC)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)C(C)(C)c2ccc4c(c2-3)C2(c3cc5c(cc3-4)sc3cc(N(c4ccc(C(C)(C)C)cc4)c4ccc([Si](CC)(CC)CC)cc4)ccc35)C3CC4CC(C3)CC2C4)cc1.

What is the InChIKey of 8-N,21-N-bis(4-tert-butylphenyl)-24,24-dimethyl-8-N,21-N-bis(4-triethylsilylphenyl)spiro[5-thiaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.018,23]heptacosa-1(16),2(14),3,6(11),7,9,12,17(25),18(23),19,21,26-dodecaene-15,2'-adamantane]-8,21-diamine?

The InChIKey is MCSAJHVIGHUGFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H94N2SSi2/c1-15-85(16-2,17-3)64-35-29-60(30-36-64)82(58-25-21-54(22-26-58)78(7,8)9)62-34-40-68-72(48-62)80(13,14)71-42-41-67-69-51-75-70(50-73(69)81(77(67)76(68)71)56-44-52-43-53(46-56)47-57(81)45-52)66-39-33-63(49-74(66)84-75)83(59-27-23-55(24-28-59)79(10,11)12)61-31-37-65(38-32-61)86(18-4,19-5)20-6/h21-42,48-53,56-57H,15-20,43-47H2,1-14H3.

What are the key properties of 8-N,21-N-bis(4-tert-butylphenyl)-24,24-dimethyl-8-N,21-N-bis(4-triethylsilylphenyl)spiro[5-thiaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.018,23]heptacosa-1(16),2(14),3,6(11),7,9,12,17(25),18(23),19,21,26-dodecaene-15,2'-adamantane]-8,21-diamine?

8-N,21-N-bis(4-tert-butylphenyl)-24,24-dimethyl-8-N,21-N-bis(4-triethylsilylphenyl)spiro[5-thiaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.018,23]heptacosa-1(16),2(14),3,6(11),7,9,12,17(25),18(23),19,21,26-dodecaene-15,2'-adamantane]-8,21-diamine has a molecular weight of 1183.90 g/mol, XLogP of 23.05, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 8-N,21-N-bis(4-tert-butylphenyl)-24,24-dimethyl-8-N,21-N-bis(4-triethylsilylphenyl)spiro[5-thiaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.018,23]heptacosa-1(16),2(14),3,6(11),7,9,12,17(25),18(23),19,21,26-dodecaene-15,2'-adamantane]-8,21-diamine is sourced from PubChem (CID 162698552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).