[24-(4a,5,7,9a-tetramethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-3,18-dimethyl-21-(3-methylphenyl)-8-phenyl-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

C58H64BN3Si — CID 166013377

About [24-(4a,5,7,9a-tetramethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-3,18-dimethyl-21-(3-methylphenyl)-8-phenyl-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,5,7,9a-tetramethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-3,18-dimethyl-21-(3-methylphenyl)-8-phenyl-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 166013377) has the molecular formula C58H64BN3Si and a molecular weight of 842.07 g/mol. Its IUPAC name is [24-(4a,5,7,9a-tetramethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-3,18-dimethyl-21-(3-methylphenyl)-8-phenyl-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,5,7,9a-tetramethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-3,18-dimethyl-21-(3-methylphenyl)-8-phenyl-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: 166013377
• Molecular Formula: C58H64BN3Si
• Molecular Weight: 842.07 g/mol
• Exact Mass: 841.50
• IUPAC Name: [24-(4a,5,7,9a-tetramethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-3,18-dimethyl-21-(3-methylphenyl)-8-phenyl-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: Cc1cccc(N2c3cc(C)ccc3B3c4cc([Si](C)(C)C)cc5c4N(c4cc(N6c7cc(C)cc(C)c7C7(C)CCCCC67C)cc2c43)C2(C)CCCCC52c2ccccc2)c1
• InChI: InChI=1S/C58H64BN3Si/c1-37-19-18-22-42(30-37)60-48-31-38(2)23-24-46(48)59-47-36-44(63(8,9)10)35-45-54(47)62(57(7)27-16-17-28-58(45,57)41-20-12-11-13-21-41)51-34-43(33-50(60)53(51)59)61-49-32-39(3)29-40(4)52(49)55(5)25-14-15-26-56(55,61)6/h11-13,18-24,29-36H,14-17,25-28H2,1-10H3
• InChIKey: CKQRLWWVYLILSC-UHFFFAOYSA-N
• XLogP: 12.59
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	842.07
LogP ≤ 5	12.59
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,5,7,9a-tetramethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-3,18-dimethyl-21-(3-methylphenyl)-8-phenyl-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,5,7,9a-tetramethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-3,18-dimethyl-21-(3-methylphenyl)-8-phenyl-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 166013377) is [24-(4a,5,7,9a-tetramethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-3,18-dimethyl-21-(3-methylphenyl)-8-phenyl-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,5,7,9a-tetramethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-3,18-dimethyl-21-(3-methylphenyl)-8-phenyl-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,5,7,9a-tetramethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-3,18-dimethyl-21-(3-methylphenyl)-8-phenyl-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 Cc1cccc(N2c3cc(C)ccc3B3c4cc([Si](C)(C)C)cc5c4N(c4cc(N6c7cc(C)cc(C)c7C7(C)CCCCC67C)cc2c43)C2(C)CCCCC52c2ccccc2)c1.

What is the InChIKey of [24-(4a,5,7,9a-tetramethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-3,18-dimethyl-21-(3-methylphenyl)-8-phenyl-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 CKQRLWWVYLILSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H64BN3Si/c1-37-19-18-22-42(30-37)60-48-31-38(2)23-24-46(48)59-47-36-44(63(8,9)10)35-45-54(47)62(57(7)27-16-17-28-58(45,57)41-20-12-11-13-21-41)51-34-43(33-50(60)53(51)59)61-49-32-39(3)29-40(4)52(49)55(5)25-14-15-26-56(55,61)6/h11-13,18-24,29-36H,14-17,25-28H2,1-10H3.

What are the key properties of [24-(4a,5,7,9a-tetramethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-3,18-dimethyl-21-(3-methylphenyl)-8-phenyl-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,5,7,9a-tetramethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-3,18-dimethyl-21-(3-methylphenyl)-8-phenyl-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 842.07 g/mol, XLogP of 12.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [24-(4a,5,7,9a-tetramethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-3,18-dimethyl-21-(3-methylphenyl)-8-phenyl-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 166013377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).