[24-(4a,9a-dimethyl-6-trimethylsilyl-1,2,3,4-tetrahydrocarbazol-9-yl)-17-tert-butyl-21-(4-tert-butyl-2-naphthalen-2-ylphenyl)-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

C70H84BN3Si2 — CID 166014101

About [24-(4a,9a-dimethyl-6-trimethylsilyl-1,2,3,4-tetrahydrocarbazol-9-yl)-17-tert-butyl-21-(4-tert-butyl-2-naphthalen-2-ylphenyl)-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

[24-(4a,9a-dimethyl-6-trimethylsilyl-1,2,3,4-tetrahydrocarbazol-9-yl)-17-tert-butyl-21-(4-tert-butyl-2-naphthalen-2-ylphenyl)-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 166014101) has the molecular formula C70H84BN3Si2 and a molecular weight of 1034.45 g/mol. Its IUPAC name is [24-(4a,9a-dimethyl-6-trimethylsilyl-1,2,3,4-tetrahydrocarbazol-9-yl)-17-tert-butyl-21-(4-tert-butyl-2-naphthalen-2-ylphenyl)-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: [24-(4a,9a-dimethyl-6-trimethylsilyl-1,2,3,4-tetrahydrocarbazol-9-yl)-17-tert-butyl-21-(4-tert-butyl-2-naphthalen-2-ylphenyl)-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: 166014101
• Molecular Formula: C70H84BN3Si2
• Molecular Weight: 1034.45 g/mol
• Exact Mass: 1033.63
• IUPAC Name: [24-(4a,9a-dimethyl-6-trimethylsilyl-1,2,3,4-tetrahydrocarbazol-9-yl)-17-tert-butyl-21-(4-tert-butyl-2-naphthalen-2-ylphenyl)-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)c1ccc2c(c1)B1c3cc([Si](C)(C)C)cc4c3N(c3cc(N5c6ccc([Si](C)(C)C)cc6C6(C)CCCCC56C)cc(c31)N2c1ccc(C(C)(C)C)cc1-c1ccc2ccccc2c1)C1(C)CCCCC41C
• InChI: InChI=1S/C70H84BN3Si2/c1-65(2,3)48-27-30-58(53(38-48)47-26-25-45-23-17-18-24-46(45)37-47)72-60-31-28-49(66(4,5)6)39-56(60)71-57-44-52(76(14,15)16)43-55-64(57)74(70(10)36-22-20-34-68(55,70)8)62-41-50(40-61(72)63(62)71)73-59-32-29-51(75(11,12)13)42-54(59)67(7)33-19-21-35-69(67,73)9/h17-18,23-32,37-44H,19-22,33-36H2,1-16H3
• InChIKey: ARNFLGPNUDFVCU-UHFFFAOYSA-N
• XLogP: 16.29
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1034.45
LogP ≤ 5	16.29
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-(4a,9a-dimethyl-6-trimethylsilyl-1,2,3,4-tetrahydrocarbazol-9-yl)-17-tert-butyl-21-(4-tert-butyl-2-naphthalen-2-ylphenyl)-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 [24-(4a,9a-dimethyl-6-trimethylsilyl-1,2,3,4-tetrahydrocarbazol-9-yl)-17-tert-butyl-21-(4-tert-butyl-2-naphthalen-2-ylphenyl)-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 166014101) is [24-(4a,9a-dimethyl-6-trimethylsilyl-1,2,3,4-tetrahydrocarbazol-9-yl)-17-tert-butyl-21-(4-tert-butyl-2-naphthalen-2-ylphenyl)-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 [24-(4a,9a-dimethyl-6-trimethylsilyl-1,2,3,4-tetrahydrocarbazol-9-yl)-17-tert-butyl-21-(4-tert-butyl-2-naphthalen-2-ylphenyl)-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 [24-(4a,9a-dimethyl-6-trimethylsilyl-1,2,3,4-tetrahydrocarbazol-9-yl)-17-tert-butyl-21-(4-tert-butyl-2-naphthalen-2-ylphenyl)-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)c1ccc2c(c1)B1c3cc([Si](C)(C)C)cc4c3N(c3cc(N5c6ccc([Si](C)(C)C)cc6C6(C)CCCCC56C)cc(c31)N2c1ccc(C(C)(C)C)cc1-c1ccc2ccccc2c1)C1(C)CCCCC41C.

What is the InChIKey of [24-(4a,9a-dimethyl-6-trimethylsilyl-1,2,3,4-tetrahydrocarbazol-9-yl)-17-tert-butyl-21-(4-tert-butyl-2-naphthalen-2-ylphenyl)-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 ARNFLGPNUDFVCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H84BN3Si2/c1-65(2,3)48-27-30-58(53(38-48)47-26-25-45-23-17-18-24-46(45)37-47)72-60-31-28-49(66(4,5)6)39-56(60)71-57-44-52(76(14,15)16)43-55-64(57)74(70(10)36-22-20-34-68(55,70)8)62-41-50(40-61(72)63(62)71)73-59-32-29-51(75(11,12)13)42-54(59)67(7)33-19-21-35-69(67,73)9/h17-18,23-32,37-44H,19-22,33-36H2,1-16H3.

What are the key properties of [24-(4a,9a-dimethyl-6-trimethylsilyl-1,2,3,4-tetrahydrocarbazol-9-yl)-17-tert-butyl-21-(4-tert-butyl-2-naphthalen-2-ylphenyl)-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?

[24-(4a,9a-dimethyl-6-trimethylsilyl-1,2,3,4-tetrahydrocarbazol-9-yl)-17-tert-butyl-21-(4-tert-butyl-2-naphthalen-2-ylphenyl)-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 1034.45 g/mol, XLogP of 16.29, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [24-(4a,9a-dimethyl-6-trimethylsilyl-1,2,3,4-tetrahydrocarbazol-9-yl)-17-tert-butyl-21-(4-tert-butyl-2-naphthalen-2-ylphenyl)-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 166014101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).