24-(6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-11-tert-butyl-3,8,18-trimethyl-21-(3-methylphenyl)-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-nonaene

C56H58BN3 — CID 166013858

About 24-(6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-11-tert-butyl-3,8,18-trimethyl-21-(3-methylphenyl)-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-nonaene

24-(6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-11-tert-butyl-3,8,18-trimethyl-21-(3-methylphenyl)-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-nonaene (PubChem CID 166013858) has the molecular formula C56H58BN3 and a molecular weight of 783.91 g/mol. Its IUPAC name is 24-(6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-11-tert-butyl-3,8,18-trimethyl-21-(3-methylphenyl)-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-nonaene.

Molecular Properties

• Compound Name: 24-(6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-11-tert-butyl-3,8,18-trimethyl-21-(3-methylphenyl)-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-nonaene
• PubChem CID: 166013858
• Molecular Formula: C56H58BN3
• Molecular Weight: 783.91 g/mol
• Exact Mass: 783.47
• IUPAC Name: 24-(6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-11-tert-butyl-3,8,18-trimethyl-21-(3-methylphenyl)-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-nonaene
• SMILES: Cc1cccc(N2c3cc(C)ccc3B3c4cc(C(C)(C)C)cc5c4N(c4cc(N6c7ccccc7C7(C)CCc8ccccc8C67C)cc2c43)C2(C)CCCCC52C)c1
• InChI: InChI=1S/C56H58BN3/c1-35-17-16-19-39(29-35)58-47-30-36(2)23-24-44(47)57-45-32-38(52(3,4)5)31-43-51(45)60(55(8)27-15-14-26-53(43,55)6)49-34-40(33-48(58)50(49)57)59-46-22-13-12-21-42(46)54(7)28-25-37-18-10-11-20-41(37)56(54,59)9/h10-13,16-24,29-34H,14-15,25-28H2,1-9H3
• InChIKey: MYJNSWMSVDNZJV-UHFFFAOYSA-N
• XLogP: 12.23
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.91
LogP ≤ 5	12.23
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)-11-tert-butyl-3,8,18-trimethyl-21-(3-methylphenyl)-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-nonaene?

The IUPAC name of 24-(6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-11-tert-butyl-3,8,18-trimethyl-21-(3-methylphenyl)-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-nonaene (CID 166013858) is 24-(6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-11-tert-butyl-3,8,18-trimethyl-21-(3-methylphenyl)-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-nonaene.

What is the SMILES notation for 24-(6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-11-tert-butyl-3,8,18-trimethyl-21-(3-methylphenyl)-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-nonaene?

The canonical SMILES for 24-(6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-11-tert-butyl-3,8,18-trimethyl-21-(3-methylphenyl)-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-nonaene is Cc1cccc(N2c3cc(C)ccc3B3c4cc(C(C)(C)C)cc5c4N(c4cc(N6c7ccccc7C7(C)CCc8ccccc8C67C)cc2c43)C2(C)CCCCC52C)c1.

What is the InChIKey of 24-(6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-11-tert-butyl-3,8,18-trimethyl-21-(3-methylphenyl)-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-nonaene?

The InChIKey is MYJNSWMSVDNZJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H58BN3/c1-35-17-16-19-39(29-35)58-47-30-36(2)23-24-44(47)57-45-32-38(52(3,4)5)31-43-51(45)60(55(8)27-15-14-26-53(43,55)6)49-34-40(33-48(58)50(49)57)59-46-22-13-12-21-42(46)54(7)28-25-37-18-10-11-20-41(37)56(54,59)9/h10-13,16-24,29-34H,14-15,25-28H2,1-9H3.

What are the key properties of 24-(6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-11-tert-butyl-3,8,18-trimethyl-21-(3-methylphenyl)-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-nonaene?

24-(6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-11-tert-butyl-3,8,18-trimethyl-21-(3-methylphenyl)-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-nonaene has a molecular weight of 783.91 g/mol, XLogP of 12.23, 2 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)-11-tert-butyl-3,8,18-trimethyl-21-(3-methylphenyl)-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-nonaene is sourced from PubChem (CID 166013858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).