8,14-ditert-butyl-11,17-bis(2,6-dimethylphenyl)-20-phenyl-4-aza-11,17-diboraoctacyclo[20.2.2.14,12.01,6.02,21.03,18.05,10.016,27]heptacosa-2,5,7,9,12,14,16(27),18,20-nonaene;ethane

C56H61B2N — CID 169132200

About 8,14-ditert-butyl-11,17-bis(2,6-dimethylphenyl)-20-phenyl-4-aza-11,17-diboraoctacyclo[20.2.2.14,12.01,6.02,21.03,18.05,10.016,27]heptacosa-2,5,7,9,12,14,16(27),18,20-nonaene;ethane

8,14-ditert-butyl-11,17-bis(2,6-dimethylphenyl)-20-phenyl-4-aza-11,17-diboraoctacyclo[20.2.2.14,12.01,6.02,21.03,18.05,10.016,27]heptacosa-2,5,7,9,12,14,16(27),18,20-nonaene;ethane (PubChem CID 169132200) has the molecular formula C56H61B2N and a molecular weight of 769.74 g/mol. Its IUPAC name is 8,14-ditert-butyl-11,17-bis(2,6-dimethylphenyl)-20-phenyl-4-aza-11,17-diboraoctacyclo[20.2.2.14,12.01,6.02,21.03,18.05,10.016,27]heptacosa-2,5,7,9,12,14,16(27),18,20-nonaene;ethane.

Molecular Properties

• Compound Name: 8,14-ditert-butyl-11,17-bis(2,6-dimethylphenyl)-20-phenyl-4-aza-11,17-diboraoctacyclo[20.2.2.14,12.01,6.02,21.03,18.05,10.016,27]heptacosa-2,5,7,9,12,14,16(27),18,20-nonaene;ethane
• PubChem CID: 169132200
• Molecular Formula: C56H61B2N
• Molecular Weight: 769.74 g/mol
• Exact Mass: 769.50
• IUPAC Name: 8,14-ditert-butyl-11,17-bis(2,6-dimethylphenyl)-20-phenyl-4-aza-11,17-diboraoctacyclo[20.2.2.14,12.01,6.02,21.03,18.05,10.016,27]heptacosa-2,5,7,9,12,14,16(27),18,20-nonaene;ethane
• SMILES: CC.Cc1cccc(C)c1B1c2cc(C(C)(C)C)cc3c2N2c4c1cc(C(C)(C)C)cc4C14CCC(CC1)c1c(-c5ccccc5)cc(c2c14)B3c1c(C)cccc1C
• InChI: InChI=1S/C54H55B2N.C2H6/c1-31-16-14-17-32(2)47(31)55-41-27-37(52(5,6)7)26-40-49(41)57-50-42(55)28-38(53(8,9)10)29-43(50)56(48-33(3)18-15-19-34(48)4)44-30-39(35-20-12-11-13-21-35)45-36-22-24-54(40,25-23-36)46(45)51(44)57;1-2/h11-21,26-30,36H,22-25H2,1-10H3;1-2H3
• InChIKey: SBRMNCRETKXIOL-UHFFFAOYSA-N
• XLogP: 10.61
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.74
LogP ≤ 5	10.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8,14-ditert-butyl-11,17-bis(2,6-dimethylphenyl)-20-phenyl-4-aza-11,17-diboraoctacyclo[20.2.2.14,12.01,6.02,21.03,18.05,10.016,27]heptacosa-2,5,7,9,12,14,16(27),18,20-nonaene;ethane?

The IUPAC name of 8,14-ditert-butyl-11,17-bis(2,6-dimethylphenyl)-20-phenyl-4-aza-11,17-diboraoctacyclo[20.2.2.14,12.01,6.02,21.03,18.05,10.016,27]heptacosa-2,5,7,9,12,14,16(27),18,20-nonaene;ethane (CID 169132200) is 8,14-ditert-butyl-11,17-bis(2,6-dimethylphenyl)-20-phenyl-4-aza-11,17-diboraoctacyclo[20.2.2.14,12.01,6.02,21.03,18.05,10.016,27]heptacosa-2,5,7,9,12,14,16(27),18,20-nonaene;ethane.

What is the SMILES notation for 8,14-ditert-butyl-11,17-bis(2,6-dimethylphenyl)-20-phenyl-4-aza-11,17-diboraoctacyclo[20.2.2.14,12.01,6.02,21.03,18.05,10.016,27]heptacosa-2,5,7,9,12,14,16(27),18,20-nonaene;ethane?

The canonical SMILES for 8,14-ditert-butyl-11,17-bis(2,6-dimethylphenyl)-20-phenyl-4-aza-11,17-diboraoctacyclo[20.2.2.14,12.01,6.02,21.03,18.05,10.016,27]heptacosa-2,5,7,9,12,14,16(27),18,20-nonaene;ethane is CC.Cc1cccc(C)c1B1c2cc(C(C)(C)C)cc3c2N2c4c1cc(C(C)(C)C)cc4C14CCC(CC1)c1c(-c5ccccc5)cc(c2c14)B3c1c(C)cccc1C.

What is the InChIKey of 8,14-ditert-butyl-11,17-bis(2,6-dimethylphenyl)-20-phenyl-4-aza-11,17-diboraoctacyclo[20.2.2.14,12.01,6.02,21.03,18.05,10.016,27]heptacosa-2,5,7,9,12,14,16(27),18,20-nonaene;ethane?

The InChIKey is SBRMNCRETKXIOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H55B2N.C2H6/c1-31-16-14-17-32(2)47(31)55-41-27-37(52(5,6)7)26-40-49(41)57-50-42(55)28-38(53(8,9)10)29-43(50)56(48-33(3)18-15-19-34(48)4)44-30-39(35-20-12-11-13-21-35)45-36-22-24-54(40,25-23-36)46(45)51(44)57;1-2/h11-21,26-30,36H,22-25H2,1-10H3;1-2H3.

What are the key properties of 8,14-ditert-butyl-11,17-bis(2,6-dimethylphenyl)-20-phenyl-4-aza-11,17-diboraoctacyclo[20.2.2.14,12.01,6.02,21.03,18.05,10.016,27]heptacosa-2,5,7,9,12,14,16(27),18,20-nonaene;ethane?

8,14-ditert-butyl-11,17-bis(2,6-dimethylphenyl)-20-phenyl-4-aza-11,17-diboraoctacyclo[20.2.2.14,12.01,6.02,21.03,18.05,10.016,27]heptacosa-2,5,7,9,12,14,16(27),18,20-nonaene;ethane has a molecular weight of 769.74 g/mol, XLogP of 10.61, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 8,14-ditert-butyl-11,17-bis(2,6-dimethylphenyl)-20-phenyl-4-aza-11,17-diboraoctacyclo[20.2.2.14,12.01,6.02,21.03,18.05,10.016,27]heptacosa-2,5,7,9,12,14,16(27),18,20-nonaene;ethane is sourced from PubChem (CID 169132200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).