[24-(4a,5,7,9a-tetramethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-17-tert-butyl-21-(4-tert-butyl-2-phenylphenyl)-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

C65H78BN3Si — CID 166014514

About [24-(4a,5,7,9a-tetramethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-17-tert-butyl-21-(4-tert-butyl-2-phenylphenyl)-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,5,7,9a-tetramethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-17-tert-butyl-21-(4-tert-butyl-2-phenylphenyl)-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 166014514) has the molecular formula C65H78BN3Si and a molecular weight of 940.26 g/mol. Its IUPAC name is [24-(4a,5,7,9a-tetramethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-17-tert-butyl-21-(4-tert-butyl-2-phenylphenyl)-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,5,7,9a-tetramethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-17-tert-butyl-21-(4-tert-butyl-2-phenylphenyl)-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: 166014514
• Molecular Formula: C65H78BN3Si
• Molecular Weight: 940.26 g/mol
• Exact Mass: 939.61
• IUPAC Name: [24-(4a,5,7,9a-tetramethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-17-tert-butyl-21-(4-tert-butyl-2-phenylphenyl)-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: Cc1cc(C)c2c(c1)N(c1cc3c4c(c1)N1c5c(cc([Si](C)(C)C)cc5C5(C)CCCCC15C)B4c1cc(C(C)(C)C)ccc1N3c1ccc(C(C)(C)C)cc1-c1ccccc1)C1(C)CCCCC21C
• InChI: InChI=1S/C65H78BN3Si/c1-41-33-42(2)57-54(34-41)68(65(12)32-22-20-30-63(57,65)10)46-37-55-58-56(38-46)69-59-49(62(9)29-19-21-31-64(62,69)11)39-47(70(13,14)15)40-51(59)66(58)50-36-45(61(6,7)8)26-28-53(50)67(55)52-27-25-44(60(3,4)5)35-48(52)43-23-17-16-18-24-43/h16-18,23-28,33-40H,19-22,29-32H2,1-15H3
• InChIKey: VKWRQXAODLREAI-UHFFFAOYSA-N
• XLogP: 15.21
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	940.26
LogP ≤ 5	15.21
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)-17-tert-butyl-21-(4-tert-butyl-2-phenylphenyl)-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,5,7,9a-tetramethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-17-tert-butyl-21-(4-tert-butyl-2-phenylphenyl)-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 166014514) is [24-(4a,5,7,9a-tetramethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-17-tert-butyl-21-(4-tert-butyl-2-phenylphenyl)-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,5,7,9a-tetramethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-17-tert-butyl-21-(4-tert-butyl-2-phenylphenyl)-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,5,7,9a-tetramethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-17-tert-butyl-21-(4-tert-butyl-2-phenylphenyl)-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 Cc1cc(C)c2c(c1)N(c1cc3c4c(c1)N1c5c(cc([Si](C)(C)C)cc5C5(C)CCCCC15C)B4c1cc(C(C)(C)C)ccc1N3c1ccc(C(C)(C)C)cc1-c1ccccc1)C1(C)CCCCC21C.

What is the InChIKey of [24-(4a,5,7,9a-tetramethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-17-tert-butyl-21-(4-tert-butyl-2-phenylphenyl)-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 VKWRQXAODLREAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H78BN3Si/c1-41-33-42(2)57-54(34-41)68(65(12)32-22-20-30-63(57,65)10)46-37-55-58-56(38-46)69-59-49(62(9)29-19-21-31-64(62,69)11)39-47(70(13,14)15)40-51(59)66(58)50-36-45(61(6,7)8)26-28-53(50)67(55)52-27-25-44(60(3,4)5)35-48(52)43-23-17-16-18-24-43/h16-18,23-28,33-40H,19-22,29-32H2,1-15H3.

What are the key properties of [24-(4a,5,7,9a-tetramethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-17-tert-butyl-21-(4-tert-butyl-2-phenylphenyl)-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,5,7,9a-tetramethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-17-tert-butyl-21-(4-tert-butyl-2-phenylphenyl)-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 940.26 g/mol, XLogP of 15.21, 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)-17-tert-butyl-21-(4-tert-butyl-2-phenylphenyl)-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 166014514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).