15-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-12-[4-tert-butyl-2-(trideuteriomethyl)phenyl]-5,5,8,8,19,24-hexamethyl-12,18-diaza-1-boraoctacyclo[15.12.1.118,25.02,11.04,9.013,30.019,24.029,31]hentriaconta-2,4(9),10,13(30),14,16,25,27,29(31)-nonaene

C59H70BN3 — CID 167419416

About 15-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-12-[4-tert-butyl-2-(trideuteriomethyl)phenyl]-5,5,8,8,19,24-hexamethyl-12,18-diaza-1-boraoctacyclo[15.12.1.118,25.02,11.04,9.013,30.019,24.029,31]hentriaconta-2,4(9),10,13(30),14,16,25,27,29(31)-nonaene

15-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-12-[4-tert-butyl-2-(trideuteriomethyl)phenyl]-5,5,8,8,19,24-hexamethyl-12,18-diaza-1-boraoctacyclo[15.12.1.118,25.02,11.04,9.013,30.019,24.029,31]hentriaconta-2,4(9),10,13(30),14,16,25,27,29(31)-nonaene (PubChem CID 167419416) has the molecular formula C59H70BN3 and a molecular weight of 835.06 g/mol. Its IUPAC name is 15-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-12-[4-tert-butyl-2-(trideuteriomethyl)phenyl]-5,5,8,8,19,24-hexamethyl-12,18-diaza-1-boraoctacyclo[15.12.1.118,25.02,11.04,9.013,30.019,24.029,31]hentriaconta-2,4(9),10,13(30),14,16,25,27,29(31)-nonaene.

Molecular Properties

• Compound Name: 15-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-12-[4-tert-butyl-2-(trideuteriomethyl)phenyl]-5,5,8,8,19,24-hexamethyl-12,18-diaza-1-boraoctacyclo[15.12.1.118,25.02,11.04,9.013,30.019,24.029,31]hentriaconta-2,4(9),10,13(30),14,16,25,27,29(31)-nonaene
• PubChem CID: 167419416
• Molecular Formula: C59H70BN3
• Molecular Weight: 835.06 g/mol
• Exact Mass: 834.59
• IUPAC Name: 15-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-12-[4-tert-butyl-2-(trideuteriomethyl)phenyl]-5,5,8,8,19,24-hexamethyl-12,18-diaza-1-boraoctacyclo[15.12.1.118,25.02,11.04,9.013,30.019,24.029,31]hentriaconta-2,4(9),10,13(30),14,16,25,27,29(31)-nonaene
• SMILES: [2H]C([2H])([2H])c1cc(C(C)(C)C)ccc1N1c2cc3c(cc2B2c4cccc5c4N(c4cc(N6c7ccccc7C7(C)CCCCC67C)cc1c42)C1(C)CCCCC51C)C(C)(C)CCC3(C)C
• InChI: InChI=1S/C59H70BN3/c1-37-32-38(53(2,3)4)24-25-46(37)61-48-36-43-42(54(5,6)30-31-55(43,7)8)35-45(48)60-44-22-19-21-41-52(44)63(59(12)29-18-16-27-57(41,59)10)50-34-39(33-49(61)51(50)60)62-47-23-14-13-20-40(47)56(9)26-15-17-28-58(56,62)11/h13-14,19-25,32-36H,15-18,26-31H2,1-12H3/i1D3
• InChIKey: DMTQGGPNMSWYKG-FIBGUPNXSA-N
• XLogP: 13.74
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.06
LogP ≤ 5	13.74
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 15-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-12-[4-tert-butyl-2-(trideuteriomethyl)phenyl]-5,5,8,8,19,24-hexamethyl-12,18-diaza-1-boraoctacyclo[15.12.1.118,25.02,11.04,9.013,30.019,24.029,31]hentriaconta-2,4(9),10,13(30),14,16,25,27,29(31)-nonaene?

The IUPAC name of 15-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-12-[4-tert-butyl-2-(trideuteriomethyl)phenyl]-5,5,8,8,19,24-hexamethyl-12,18-diaza-1-boraoctacyclo[15.12.1.118,25.02,11.04,9.013,30.019,24.029,31]hentriaconta-2,4(9),10,13(30),14,16,25,27,29(31)-nonaene (CID 167419416) is 15-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-12-[4-tert-butyl-2-(trideuteriomethyl)phenyl]-5,5,8,8,19,24-hexamethyl-12,18-diaza-1-boraoctacyclo[15.12.1.118,25.02,11.04,9.013,30.019,24.029,31]hentriaconta-2,4(9),10,13(30),14,16,25,27,29(31)-nonaene.

What is the SMILES notation for 15-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-12-[4-tert-butyl-2-(trideuteriomethyl)phenyl]-5,5,8,8,19,24-hexamethyl-12,18-diaza-1-boraoctacyclo[15.12.1.118,25.02,11.04,9.013,30.019,24.029,31]hentriaconta-2,4(9),10,13(30),14,16,25,27,29(31)-nonaene?

The canonical SMILES for 15-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-12-[4-tert-butyl-2-(trideuteriomethyl)phenyl]-5,5,8,8,19,24-hexamethyl-12,18-diaza-1-boraoctacyclo[15.12.1.118,25.02,11.04,9.013,30.019,24.029,31]hentriaconta-2,4(9),10,13(30),14,16,25,27,29(31)-nonaene is [2H]C([2H])([2H])c1cc(C(C)(C)C)ccc1N1c2cc3c(cc2B2c4cccc5c4N(c4cc(N6c7ccccc7C7(C)CCCCC67C)cc1c42)C1(C)CCCCC51C)C(C)(C)CCC3(C)C.

What is the InChIKey of 15-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-12-[4-tert-butyl-2-(trideuteriomethyl)phenyl]-5,5,8,8,19,24-hexamethyl-12,18-diaza-1-boraoctacyclo[15.12.1.118,25.02,11.04,9.013,30.019,24.029,31]hentriaconta-2,4(9),10,13(30),14,16,25,27,29(31)-nonaene?

The InChIKey is DMTQGGPNMSWYKG-FIBGUPNXSA-N. The full InChI is InChI=1S/C59H70BN3/c1-37-32-38(53(2,3)4)24-25-46(37)61-48-36-43-42(54(5,6)30-31-55(43,7)8)35-45(48)60-44-22-19-21-41-52(44)63(59(12)29-18-16-27-57(41,59)10)50-34-39(33-49(61)51(50)60)62-47-23-14-13-20-40(47)56(9)26-15-17-28-58(56,62)11/h13-14,19-25,32-36H,15-18,26-31H2,1-12H3/i1D3.

What are the key properties of 15-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-12-[4-tert-butyl-2-(trideuteriomethyl)phenyl]-5,5,8,8,19,24-hexamethyl-12,18-diaza-1-boraoctacyclo[15.12.1.118,25.02,11.04,9.013,30.019,24.029,31]hentriaconta-2,4(9),10,13(30),14,16,25,27,29(31)-nonaene?

15-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-12-[4-tert-butyl-2-(trideuteriomethyl)phenyl]-5,5,8,8,19,24-hexamethyl-12,18-diaza-1-boraoctacyclo[15.12.1.118,25.02,11.04,9.013,30.019,24.029,31]hentriaconta-2,4(9),10,13(30),14,16,25,27,29(31)-nonaene has a molecular weight of 835.06 g/mol, XLogP of 13.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 15-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-12-[4-tert-butyl-2-(trideuteriomethyl)phenyl]-5,5,8,8,19,24-hexamethyl-12,18-diaza-1-boraoctacyclo[15.12.1.118,25.02,11.04,9.013,30.019,24.029,31]hentriaconta-2,4(9),10,13(30),14,16,25,27,29(31)-nonaene is sourced from PubChem (CID 167419416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).