[24-(8-tert-butyl-6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-3,8,17-trimethyl-21-(4-methylphenyl)-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

C59H66BN3Si — CID 166014945

About [24-(8-tert-butyl-6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-3,8,17-trimethyl-21-(4-methylphenyl)-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

[24-(8-tert-butyl-6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-3,8,17-trimethyl-21-(4-methylphenyl)-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 166014945) has the molecular formula C59H66BN3Si and a molecular weight of 856.10 g/mol. Its IUPAC name is [24-(8-tert-butyl-6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-3,8,17-trimethyl-21-(4-methylphenyl)-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: [24-(8-tert-butyl-6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-3,8,17-trimethyl-21-(4-methylphenyl)-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: 166014945
• Molecular Formula: C59H66BN3Si
• Molecular Weight: 856.10 g/mol
• Exact Mass: 855.51
• IUPAC Name: [24-(8-tert-butyl-6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-3,8,17-trimethyl-21-(4-methylphenyl)-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: Cc1ccc(N2c3ccc(C)cc3B3c4cc([Si](C)(C)C)cc5c4N(c4cc(N6c7ccc(C(C)(C)C)cc7C7(C)CCc8ccccc8C67C)cc2c43)C2(C)CCCCC52C)cc1
• InChI: InChI=1S/C59H66BN3Si/c1-37-19-23-41(24-20-37)61-50-25-21-38(2)31-47(50)60-48-36-43(64(10,11)12)35-46-54(48)63(58(8)29-16-15-28-56(46,58)6)52-34-42(33-51(61)53(52)60)62-49-26-22-40(55(3,4)5)32-45(49)57(7)30-27-39-17-13-14-18-44(39)59(57,62)9/h13-14,17-26,31-36H,15-16,27-30H2,1-12H3
• InChIKey: PPHLQDSQMOEXLY-UHFFFAOYSA-N
• XLogP: 12.77
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	856.10
LogP ≤ 5	12.77
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 [24-(8-tert-butyl-6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-3,8,17-trimethyl-21-(4-methylphenyl)-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 [24-(8-tert-butyl-6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-3,8,17-trimethyl-21-(4-methylphenyl)-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 166014945) is [24-(8-tert-butyl-6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-3,8,17-trimethyl-21-(4-methylphenyl)-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 [24-(8-tert-butyl-6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-3,8,17-trimethyl-21-(4-methylphenyl)-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 [24-(8-tert-butyl-6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-3,8,17-trimethyl-21-(4-methylphenyl)-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 Cc1ccc(N2c3ccc(C)cc3B3c4cc([Si](C)(C)C)cc5c4N(c4cc(N6c7ccc(C(C)(C)C)cc7C7(C)CCc8ccccc8C67C)cc2c43)C2(C)CCCCC52C)cc1.

What is the InChIKey of [24-(8-tert-butyl-6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-3,8,17-trimethyl-21-(4-methylphenyl)-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 PPHLQDSQMOEXLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H66BN3Si/c1-37-19-23-41(24-20-37)61-50-25-21-38(2)31-47(50)60-48-36-43(64(10,11)12)35-46-54(48)63(58(8)29-16-15-28-56(46,58)6)52-34-42(33-51(61)53(52)60)62-49-26-22-40(55(3,4)5)32-45(49)57(7)30-27-39-17-13-14-18-44(39)59(57,62)9/h13-14,17-26,31-36H,15-16,27-30H2,1-12H3.

What are the key properties of [24-(8-tert-butyl-6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-3,8,17-trimethyl-21-(4-methylphenyl)-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?

[24-(8-tert-butyl-6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-3,8,17-trimethyl-21-(4-methylphenyl)-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 856.10 g/mol, XLogP of 12.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [24-(8-tert-butyl-6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-3,8,17-trimethyl-21-(4-methylphenyl)-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 166014945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).