24-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-11-tert-butyl-3-methyl-8,21-diphenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15,17,19,22(26),23-nonaene

C55H56BN3 — CID 166015076

About 24-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-11-tert-butyl-3-methyl-8,21-diphenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15,17,19,22(26),23-nonaene

24-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-11-tert-butyl-3-methyl-8,21-diphenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15,17,19,22(26),23-nonaene (PubChem CID 166015076) has the molecular formula C55H56BN3 and a molecular weight of 769.89 g/mol. Its IUPAC name is 24-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-11-tert-butyl-3-methyl-8,21-diphenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15,17,19,22(26),23-nonaene.

Molecular Properties

• Compound Name: 24-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-11-tert-butyl-3-methyl-8,21-diphenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15,17,19,22(26),23-nonaene
• PubChem CID: 166015076
• Molecular Formula: C55H56BN3
• Molecular Weight: 769.89 g/mol
• Exact Mass: 769.46
• IUPAC Name: 24-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-11-tert-butyl-3-methyl-8,21-diphenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15,17,19,22(26),23-nonaene
• SMILES: CC(C)(C)c1cc2c3c(c1)C1(c4ccccc4)CCCCC1(C)N3c1cc(N3c4ccccc4C4(C)CCCCC34C)cc3c1B2c1ccccc1N3c1ccccc1
• InChI: InChI=1S/C55H56BN3/c1-51(2,3)38-33-42-50-44(34-38)56-43-26-14-16-28-46(43)57(39-23-11-8-12-24-39)47-35-40(58-45-27-15-13-25-41(45)52(4)29-17-18-30-53(52,58)5)36-48(49(47)56)59(50)54(6)31-19-20-32-55(42,54)37-21-9-7-10-22-37/h7-16,21-28,33-36H,17-20,29-32H2,1-6H3
• InChIKey: SWUNSMYGRUCTDK-UHFFFAOYSA-N
• XLogP: 12.11
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.89
LogP ≤ 5	12.11
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-1,2,3,4-tetrahydrocarbazol-9-yl)-11-tert-butyl-3-methyl-8,21-diphenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15,17,19,22(26),23-nonaene?

The IUPAC name of 24-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-11-tert-butyl-3-methyl-8,21-diphenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15,17,19,22(26),23-nonaene (CID 166015076) is 24-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-11-tert-butyl-3-methyl-8,21-diphenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15,17,19,22(26),23-nonaene.

What is the SMILES notation for 24-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-11-tert-butyl-3-methyl-8,21-diphenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15,17,19,22(26),23-nonaene?

The canonical SMILES for 24-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-11-tert-butyl-3-methyl-8,21-diphenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15,17,19,22(26),23-nonaene is CC(C)(C)c1cc2c3c(c1)C1(c4ccccc4)CCCCC1(C)N3c1cc(N3c4ccccc4C4(C)CCCCC34C)cc3c1B2c1ccccc1N3c1ccccc1.

What is the InChIKey of 24-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-11-tert-butyl-3-methyl-8,21-diphenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15,17,19,22(26),23-nonaene?

The InChIKey is SWUNSMYGRUCTDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H56BN3/c1-51(2,3)38-33-42-50-44(34-38)56-43-26-14-16-28-46(43)57(39-23-11-8-12-24-39)47-35-40(58-45-27-15-13-25-41(45)52(4)29-17-18-30-53(52,58)5)36-48(49(47)56)59(50)54(6)31-19-20-32-55(42,54)37-21-9-7-10-22-37/h7-16,21-28,33-36H,17-20,29-32H2,1-6H3.

What are the key properties of 24-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-11-tert-butyl-3-methyl-8,21-diphenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15,17,19,22(26),23-nonaene?

24-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-11-tert-butyl-3-methyl-8,21-diphenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15,17,19,22(26),23-nonaene has a molecular weight of 769.89 g/mol, XLogP of 12.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 24-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-11-tert-butyl-3-methyl-8,21-diphenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15,17,19,22(26),23-nonaene is sourced from PubChem (CID 166015076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).