[24-(6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-17-tert-butyl-21-(4-tert-butyl-2-naphthalen-2-ylphenyl)-3-methyl-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

C76H78BN3Si — CID 166013397

About [24-(6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-17-tert-butyl-21-(4-tert-butyl-2-naphthalen-2-ylphenyl)-3-methyl-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-(6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-17-tert-butyl-21-(4-tert-butyl-2-naphthalen-2-ylphenyl)-3-methyl-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 166013397) has the molecular formula C76H78BN3Si and a molecular weight of 1072.38 g/mol. Its IUPAC name is [24-(6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-17-tert-butyl-21-(4-tert-butyl-2-naphthalen-2-ylphenyl)-3-methyl-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-(6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-17-tert-butyl-21-(4-tert-butyl-2-naphthalen-2-ylphenyl)-3-methyl-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: 166013397
• Molecular Formula: C76H78BN3Si
• Molecular Weight: 1072.38 g/mol
• Exact Mass: 1071.61
• IUPAC Name: [24-(6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-17-tert-butyl-21-(4-tert-butyl-2-naphthalen-2-ylphenyl)-3-methyl-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: CC(C)(C)c1ccc2c(c1)B1c3cc([Si](C)(C)C)cc4c3N(c3cc(N5c6ccccc6C6(C)CCc7ccccc7C56C)cc(c31)N2c1ccc(C(C)(C)C)cc1-c1ccc2ccccc2c1)C1(C)CCCCC41c1ccccc1
• InChI: InChI=1S/C76H78BN3Si/c1-71(2,3)54-34-36-64(58(43-54)52-33-32-49-24-16-17-26-51(49)42-52)78-66-37-35-55(72(4,5)6)44-62(66)77-63-48-57(81(10,11)12)47-61-70(63)80(74(8)39-22-23-40-76(61,74)53-27-14-13-15-28-53)68-46-56(45-67(78)69(68)77)79-65-31-21-20-30-60(65)73(7)41-38-50-25-18-19-29-59(50)75(73,79)9/h13-21,24-37,42-48H,22-23,38-41H2,1-12H3
• InChIKey: CDFYEDYYOIIVSL-UHFFFAOYSA-N
• XLogP: 17.30
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1072.38
LogP ≤ 5	17.30
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-(6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-17-tert-butyl-21-(4-tert-butyl-2-naphthalen-2-ylphenyl)-3-methyl-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-(6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-17-tert-butyl-21-(4-tert-butyl-2-naphthalen-2-ylphenyl)-3-methyl-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 166013397) is [24-(6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-17-tert-butyl-21-(4-tert-butyl-2-naphthalen-2-ylphenyl)-3-methyl-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-(6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-17-tert-butyl-21-(4-tert-butyl-2-naphthalen-2-ylphenyl)-3-methyl-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-(6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-17-tert-butyl-21-(4-tert-butyl-2-naphthalen-2-ylphenyl)-3-methyl-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 CC(C)(C)c1ccc2c(c1)B1c3cc([Si](C)(C)C)cc4c3N(c3cc(N5c6ccccc6C6(C)CCc7ccccc7C56C)cc(c31)N2c1ccc(C(C)(C)C)cc1-c1ccc2ccccc2c1)C1(C)CCCCC41c1ccccc1.

What is the InChIKey of [24-(6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-17-tert-butyl-21-(4-tert-butyl-2-naphthalen-2-ylphenyl)-3-methyl-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 CDFYEDYYOIIVSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H78BN3Si/c1-71(2,3)54-34-36-64(58(43-54)52-33-32-49-24-16-17-26-51(49)42-52)78-66-37-35-55(72(4,5)6)44-62(66)77-63-48-57(81(10,11)12)47-61-70(63)80(74(8)39-22-23-40-76(61,74)53-27-14-13-15-28-53)68-46-56(45-67(78)69(68)77)79-65-31-21-20-30-60(65)73(7)41-38-50-25-18-19-29-59(50)75(73,79)9/h13-21,24-37,42-48H,22-23,38-41H2,1-12H3.

What are the key properties of [24-(6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-17-tert-butyl-21-(4-tert-butyl-2-naphthalen-2-ylphenyl)-3-methyl-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-(6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-17-tert-butyl-21-(4-tert-butyl-2-naphthalen-2-ylphenyl)-3-methyl-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 1072.38 g/mol, XLogP of 17.30, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [24-(6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-17-tert-butyl-21-(4-tert-butyl-2-naphthalen-2-ylphenyl)-3-methyl-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 166013397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).