11,17-ditert-butyl-24-(8-tert-butyl-6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-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-nonaene

C81H86BN3 — CID 166013511

About 11,17-ditert-butyl-24-(8-tert-butyl-6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-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-nonaene

11,17-ditert-butyl-24-(8-tert-butyl-6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-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-nonaene (PubChem CID 166013511) has the molecular formula C81H86BN3 and a molecular weight of 1112.41 g/mol. Its IUPAC name is 11,17-ditert-butyl-24-(8-tert-butyl-6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-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-nonaene.

Molecular Properties

• Compound Name: 11,17-ditert-butyl-24-(8-tert-butyl-6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-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-nonaene
• PubChem CID: 166013511
• Molecular Formula: C81H86BN3
• Molecular Weight: 1112.41 g/mol
• Exact Mass: 1111.69
• IUPAC Name: 11,17-ditert-butyl-24-(8-tert-butyl-6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-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-nonaene
• SMILES: CC(C)(C)c1ccc2c(c1)B1c3cc(C(C)(C)C)cc4c3N(c3cc(N5c6ccc(C(C)(C)C)cc6C6(C)CCc7ccccc7C56C)cc(c31)N2c1ccc(C(C)(C)C)cc1-c1ccc2ccccc2c1)C1(C)CCCCC41c1ccccc1
• InChI: InChI=1S/C81H86BN3/c1-74(2,3)56-33-36-67(61(44-56)54-32-31-51-25-19-20-27-53(51)43-54)83-69-38-35-58(76(7,8)9)47-65(69)82-66-48-59(77(10,11)12)46-64-73(66)85(79(14)40-23-24-41-81(64,79)55-28-17-16-18-29-55)71-50-60(49-70(83)72(71)82)84-68-37-34-57(75(4,5)6)45-63(68)78(13)42-39-52-26-21-22-30-62(52)80(78,84)15/h16-22,25-38,43-50H,23-24,39-42H2,1-15H3
• InChIKey: MXPYZZSUTXYENZ-UHFFFAOYSA-N
• XLogP: 19.35
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1112.41
LogP ≤ 5	19.35
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 11,17-ditert-butyl-24-(8-tert-butyl-6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-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-nonaene?

The IUPAC name of 11,17-ditert-butyl-24-(8-tert-butyl-6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-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-nonaene (CID 166013511) is 11,17-ditert-butyl-24-(8-tert-butyl-6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-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-nonaene.

What is the SMILES notation for 11,17-ditert-butyl-24-(8-tert-butyl-6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-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-nonaene?

The canonical SMILES for 11,17-ditert-butyl-24-(8-tert-butyl-6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-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-nonaene is CC(C)(C)c1ccc2c(c1)B1c3cc(C(C)(C)C)cc4c3N(c3cc(N5c6ccc(C(C)(C)C)cc6C6(C)CCc7ccccc7C56C)cc(c31)N2c1ccc(C(C)(C)C)cc1-c1ccc2ccccc2c1)C1(C)CCCCC41c1ccccc1.

What is the InChIKey of 11,17-ditert-butyl-24-(8-tert-butyl-6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-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-nonaene?

The InChIKey is MXPYZZSUTXYENZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H86BN3/c1-74(2,3)56-33-36-67(61(44-56)54-32-31-51-25-19-20-27-53(51)43-54)83-69-38-35-58(76(7,8)9)47-65(69)82-66-48-59(77(10,11)12)46-64-73(66)85(79(14)40-23-24-41-81(64,79)55-28-17-16-18-29-55)71-50-60(49-70(83)72(71)82)84-68-37-34-57(75(4,5)6)45-63(68)78(13)42-39-52-26-21-22-30-62(52)80(78,84)15/h16-22,25-38,43-50H,23-24,39-42H2,1-15H3.

What are the key properties of 11,17-ditert-butyl-24-(8-tert-butyl-6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-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-nonaene?

11,17-ditert-butyl-24-(8-tert-butyl-6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-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-nonaene has a molecular weight of 1112.41 g/mol, XLogP of 19.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11,17-ditert-butyl-24-(8-tert-butyl-6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-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-nonaene is sourced from PubChem (CID 166013511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).