[24-(4a,9a-dimethyl-6-trimethylsilyl-1,2,3,4-tetrahydrocarbazol-9-yl)-8-methyl-18-phenyl-21-(3-phenylphenyl)-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

C63H68BN3Si2 — CID 167419151

About [24-(4a,9a-dimethyl-6-trimethylsilyl-1,2,3,4-tetrahydrocarbazol-9-yl)-8-methyl-18-phenyl-21-(3-phenylphenyl)-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)-8-methyl-18-phenyl-21-(3-phenylphenyl)-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 167419151) has the molecular formula C63H68BN3Si2 and a molecular weight of 934.24 g/mol. Its IUPAC name is [24-(4a,9a-dimethyl-6-trimethylsilyl-1,2,3,4-tetrahydrocarbazol-9-yl)-8-methyl-18-phenyl-21-(3-phenylphenyl)-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)-8-methyl-18-phenyl-21-(3-phenylphenyl)-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: 167419151
• Molecular Formula: C63H68BN3Si2
• Molecular Weight: 934.24 g/mol
• Exact Mass: 933.50
• IUPAC Name: [24-(4a,9a-dimethyl-6-trimethylsilyl-1,2,3,4-tetrahydrocarbazol-9-yl)-8-methyl-18-phenyl-21-(3-phenylphenyl)-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: CC12CCCCC1N1c3cc(N4c5ccc([Si](C)(C)C)cc5C5(C)CCCCC45C)cc4c3B(c3ccc(-c5ccccc5)cc3N4c3cccc(-c4ccccc4)c3)c3cc([Si](C)(C)C)cc2c31
• InChI: InChI=1S/C63H68BN3Si2/c1-61-32-17-16-27-58(61)66-57-38-47(67-54-31-29-48(68(4,5)6)39-50(54)62(2)33-18-19-34-63(62,67)3)37-56-59(57)64(53-41-49(69(7,8)9)40-51(61)60(53)66)52-30-28-45(43-23-14-11-15-24-43)36-55(52)65(56)46-26-20-25-44(35-46)42-21-12-10-13-22-42/h10-15,20-26,28-31,35-41,58H,16-19,27,32-34H2,1-9H3
• InChIKey: DYZKNNQBXHRHSW-UHFFFAOYSA-N
• XLogP: 13.82
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	934.24
LogP ≤ 5	13.82
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)-8-methyl-18-phenyl-21-(3-phenylphenyl)-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)-8-methyl-18-phenyl-21-(3-phenylphenyl)-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 167419151) is [24-(4a,9a-dimethyl-6-trimethylsilyl-1,2,3,4-tetrahydrocarbazol-9-yl)-8-methyl-18-phenyl-21-(3-phenylphenyl)-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)-8-methyl-18-phenyl-21-(3-phenylphenyl)-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)-8-methyl-18-phenyl-21-(3-phenylphenyl)-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 CC12CCCCC1N1c3cc(N4c5ccc([Si](C)(C)C)cc5C5(C)CCCCC45C)cc4c3B(c3ccc(-c5ccccc5)cc3N4c3cccc(-c4ccccc4)c3)c3cc([Si](C)(C)C)cc2c31.

What is the InChIKey of [24-(4a,9a-dimethyl-6-trimethylsilyl-1,2,3,4-tetrahydrocarbazol-9-yl)-8-methyl-18-phenyl-21-(3-phenylphenyl)-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 DYZKNNQBXHRHSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H68BN3Si2/c1-61-32-17-16-27-58(61)66-57-38-47(67-54-31-29-48(68(4,5)6)39-50(54)62(2)33-18-19-34-63(62,67)3)37-56-59(57)64(53-41-49(69(7,8)9)40-51(61)60(53)66)52-30-28-45(43-23-14-11-15-24-43)36-55(52)65(56)46-26-20-25-44(35-46)42-21-12-10-13-22-42/h10-15,20-26,28-31,35-41,58H,16-19,27,32-34H2,1-9H3.

What are the key properties of [24-(4a,9a-dimethyl-6-trimethylsilyl-1,2,3,4-tetrahydrocarbazol-9-yl)-8-methyl-18-phenyl-21-(3-phenylphenyl)-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)-8-methyl-18-phenyl-21-(3-phenylphenyl)-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 934.24 g/mol, XLogP of 13.82, 6 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)-8-methyl-18-phenyl-21-(3-phenylphenyl)-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 167419151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).