11,18-ditert-butyl-24-(8-tert-butyl-6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-21-(4-tert-butyl-2-phenylphenyl)-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-nonaene

C77H84BN3 — CID 166013843

About 11,18-ditert-butyl-24-(8-tert-butyl-6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-21-(4-tert-butyl-2-phenylphenyl)-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-nonaene

11,18-ditert-butyl-24-(8-tert-butyl-6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-21-(4-tert-butyl-2-phenylphenyl)-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-nonaene (PubChem CID 166013843) has the molecular formula C77H84BN3 and a molecular weight of 1062.35 g/mol. Its IUPAC name is 11,18-ditert-butyl-24-(8-tert-butyl-6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-21-(4-tert-butyl-2-phenylphenyl)-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-nonaene.

Molecular Properties

• Compound Name: 11,18-ditert-butyl-24-(8-tert-butyl-6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-21-(4-tert-butyl-2-phenylphenyl)-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-nonaene
• PubChem CID: 166013843
• Molecular Formula: C77H84BN3
• Molecular Weight: 1062.35 g/mol
• Exact Mass: 1061.68
• IUPAC Name: 11,18-ditert-butyl-24-(8-tert-butyl-6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-21-(4-tert-butyl-2-phenylphenyl)-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-nonaene
• SMILES: CC(C)(C)c1ccc(N2c3cc(C(C)(C)C)ccc3B3c4cc(C(C)(C)C)cc5c4N(c4cc(N6c7ccc(C(C)(C)C)cc7C7(C)CCc8ccccc8C67C)cc2c43)C2(C)CCCCC52c2ccccc2)c(-c2ccccc2)c1
• InChI: InChI=1S/C77H84BN3/c1-70(2,3)52-33-36-63(57(42-52)49-26-18-16-19-27-49)79-65-46-54(72(7,8)9)32-35-61(65)78-62-45-55(73(10,11)12)44-60-69(62)81(75(14)39-24-25-40-77(60,75)51-29-20-17-21-30-51)67-48-56(47-66(79)68(67)78)80-64-37-34-53(71(4,5)6)43-59(64)74(13)41-38-50-28-22-23-31-58(50)76(74,80)15/h16-23,26-37,42-48H,24-25,38-41H2,1-15H3
• InChIKey: ZYBCLYHOHZHWKO-UHFFFAOYSA-N
• XLogP: 18.20
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1062.35
LogP ≤ 5	18.20
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 11,18-ditert-butyl-24-(8-tert-butyl-6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-21-(4-tert-butyl-2-phenylphenyl)-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-nonaene?

The IUPAC name of 11,18-ditert-butyl-24-(8-tert-butyl-6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-21-(4-tert-butyl-2-phenylphenyl)-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-nonaene (CID 166013843) is 11,18-ditert-butyl-24-(8-tert-butyl-6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-21-(4-tert-butyl-2-phenylphenyl)-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-nonaene.

What is the SMILES notation for 11,18-ditert-butyl-24-(8-tert-butyl-6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-21-(4-tert-butyl-2-phenylphenyl)-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-nonaene?

The canonical SMILES for 11,18-ditert-butyl-24-(8-tert-butyl-6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-21-(4-tert-butyl-2-phenylphenyl)-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-nonaene is CC(C)(C)c1ccc(N2c3cc(C(C)(C)C)ccc3B3c4cc(C(C)(C)C)cc5c4N(c4cc(N6c7ccc(C(C)(C)C)cc7C7(C)CCc8ccccc8C67C)cc2c43)C2(C)CCCCC52c2ccccc2)c(-c2ccccc2)c1.

What is the InChIKey of 11,18-ditert-butyl-24-(8-tert-butyl-6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-21-(4-tert-butyl-2-phenylphenyl)-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-nonaene?

The InChIKey is ZYBCLYHOHZHWKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H84BN3/c1-70(2,3)52-33-36-63(57(42-52)49-26-18-16-19-27-49)79-65-46-54(72(7,8)9)32-35-61(65)78-62-45-55(73(10,11)12)44-60-69(62)81(75(14)39-24-25-40-77(60,75)51-29-20-17-21-30-51)67-48-56(47-66(79)68(67)78)80-64-37-34-53(71(4,5)6)43-59(64)74(13)41-38-50-28-22-23-31-58(50)76(74,80)15/h16-23,26-37,42-48H,24-25,38-41H2,1-15H3.

What are the key properties of 11,18-ditert-butyl-24-(8-tert-butyl-6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-21-(4-tert-butyl-2-phenylphenyl)-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-nonaene?

11,18-ditert-butyl-24-(8-tert-butyl-6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-21-(4-tert-butyl-2-phenylphenyl)-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-nonaene has a molecular weight of 1062.35 g/mol, XLogP of 18.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11,18-ditert-butyl-24-(8-tert-butyl-6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-21-(4-tert-butyl-2-phenylphenyl)-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-nonaene is sourced from PubChem (CID 166013843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).