[18-tert-butyl-24-(8-tert-butyl-6a,11a-dimethyl-6,11-dihydro-5H-benzo[a]fluoren-11-yl)-21-(3-tert-butylphenyl)-3,8-dimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaen-11-yl]-trimethylsilane

C66H79BN2Si — CID 166014411

About [18-tert-butyl-24-(8-tert-butyl-6a,11a-dimethyl-6,11-dihydro-5H-benzo[a]fluoren-11-yl)-21-(3-tert-butylphenyl)-3,8-dimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaen-11-yl]-trimethylsilane

[18-tert-butyl-24-(8-tert-butyl-6a,11a-dimethyl-6,11-dihydro-5H-benzo[a]fluoren-11-yl)-21-(3-tert-butylphenyl)-3,8-dimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaen-11-yl]-trimethylsilane (PubChem CID 166014411) has the molecular formula C66H79BN2Si and a molecular weight of 939.27 g/mol. Its IUPAC name is [18-tert-butyl-24-(8-tert-butyl-6a,11a-dimethyl-6,11-dihydro-5H-benzo[a]fluoren-11-yl)-21-(3-tert-butylphenyl)-3,8-dimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaen-11-yl]-trimethylsilane.

Molecular Properties

• Compound Name: [18-tert-butyl-24-(8-tert-butyl-6a,11a-dimethyl-6,11-dihydro-5H-benzo[a]fluoren-11-yl)-21-(3-tert-butylphenyl)-3,8-dimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaen-11-yl]-trimethylsilane
• PubChem CID: 166014411
• Molecular Formula: C66H79BN2Si
• Molecular Weight: 939.27 g/mol
• Exact Mass: 938.61
• IUPAC Name: [18-tert-butyl-24-(8-tert-butyl-6a,11a-dimethyl-6,11-dihydro-5H-benzo[a]fluoren-11-yl)-21-(3-tert-butylphenyl)-3,8-dimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaen-11-yl]-trimethylsilane
• SMILES: CC(C)(C)c1cccc(N2c3cc(C(C)(C)C)ccc3B3c4cc([Si](C)(C)C)cc5c4N(c4cc(C6c7ccc(C(C)(C)C)cc7C7(C)CCc8ccccc8C67C)cc2c43)C2(C)CCCCC52C)c1
• InChI: InChI=1S/C66H79BN2Si/c1-60(2,3)43-23-21-24-46(36-43)68-54-38-45(62(7,8)9)27-29-52(54)67-53-40-47(70(14,15)16)39-51-59(53)69(65(12)32-20-19-31-63(51,65)10)56-35-42(34-55(68)58(56)67)57-48-28-26-44(61(4,5)6)37-50(48)64(11)33-30-41-22-17-18-25-49(41)66(57,64)13/h17-18,21-29,34-40,57H,19-20,30-33H2,1-16H3
• InChIKey: CYKRNTIGPPTSTB-UHFFFAOYSA-N
• XLogP: 14.79
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	939.27
LogP ≤ 5	14.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [18-tert-butyl-24-(8-tert-butyl-6a,11a-dimethyl-6,11-dihydro-5H-benzo[a]fluoren-11-yl)-21-(3-tert-butylphenyl)-3,8-dimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaen-11-yl]-trimethylsilane?

The IUPAC name of [18-tert-butyl-24-(8-tert-butyl-6a,11a-dimethyl-6,11-dihydro-5H-benzo[a]fluoren-11-yl)-21-(3-tert-butylphenyl)-3,8-dimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaen-11-yl]-trimethylsilane (CID 166014411) is [18-tert-butyl-24-(8-tert-butyl-6a,11a-dimethyl-6,11-dihydro-5H-benzo[a]fluoren-11-yl)-21-(3-tert-butylphenyl)-3,8-dimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaen-11-yl]-trimethylsilane.

What is the SMILES notation for [18-tert-butyl-24-(8-tert-butyl-6a,11a-dimethyl-6,11-dihydro-5H-benzo[a]fluoren-11-yl)-21-(3-tert-butylphenyl)-3,8-dimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaen-11-yl]-trimethylsilane?

The canonical SMILES for [18-tert-butyl-24-(8-tert-butyl-6a,11a-dimethyl-6,11-dihydro-5H-benzo[a]fluoren-11-yl)-21-(3-tert-butylphenyl)-3,8-dimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaen-11-yl]-trimethylsilane is CC(C)(C)c1cccc(N2c3cc(C(C)(C)C)ccc3B3c4cc([Si](C)(C)C)cc5c4N(c4cc(C6c7ccc(C(C)(C)C)cc7C7(C)CCc8ccccc8C67C)cc2c43)C2(C)CCCCC52C)c1.

What is the InChIKey of [18-tert-butyl-24-(8-tert-butyl-6a,11a-dimethyl-6,11-dihydro-5H-benzo[a]fluoren-11-yl)-21-(3-tert-butylphenyl)-3,8-dimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaen-11-yl]-trimethylsilane?

The InChIKey is CYKRNTIGPPTSTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H79BN2Si/c1-60(2,3)43-23-21-24-46(36-43)68-54-38-45(62(7,8)9)27-29-52(54)67-53-40-47(70(14,15)16)39-51-59(53)69(65(12)32-20-19-31-63(51,65)10)56-35-42(34-55(68)58(56)67)57-48-28-26-44(61(4,5)6)37-50(48)64(11)33-30-41-22-17-18-25-49(41)66(57,64)13/h17-18,21-29,34-40,57H,19-20,30-33H2,1-16H3.

What are the key properties of [18-tert-butyl-24-(8-tert-butyl-6a,11a-dimethyl-6,11-dihydro-5H-benzo[a]fluoren-11-yl)-21-(3-tert-butylphenyl)-3,8-dimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaen-11-yl]-trimethylsilane?

[18-tert-butyl-24-(8-tert-butyl-6a,11a-dimethyl-6,11-dihydro-5H-benzo[a]fluoren-11-yl)-21-(3-tert-butylphenyl)-3,8-dimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaen-11-yl]-trimethylsilane has a molecular weight of 939.27 g/mol, XLogP of 14.79, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [18-tert-butyl-24-(8-tert-butyl-6a,11a-dimethyl-6,11-dihydro-5H-benzo[a]fluoren-11-yl)-21-(3-tert-butylphenyl)-3,8-dimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaen-11-yl]-trimethylsilane is sourced from PubChem (CID 166014411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).