4,11-ditert-butyl-8-(4-tert-butyl-2,6-dimethylphenyl)-14-(9,9-dimethylfluoren-2-yl)-19-ethenyl-18-phenyl-20-[(Z)-prop-1-enyl]-8,14,18-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),19,22-decaene

C66H68BN3 — CID 177058656

About 4,11-ditert-butyl-8-(4-tert-butyl-2,6-dimethylphenyl)-14-(9,9-dimethylfluoren-2-yl)-19-ethenyl-18-phenyl-20-[(Z)-prop-1-enyl]-8,14,18-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),19,22-decaene

4,11-ditert-butyl-8-(4-tert-butyl-2,6-dimethylphenyl)-14-(9,9-dimethylfluoren-2-yl)-19-ethenyl-18-phenyl-20-[(Z)-prop-1-enyl]-8,14,18-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),19,22-decaene (PubChem CID 177058656) has the molecular formula C66H68BN3 and a molecular weight of 914.10 g/mol. Its IUPAC name is 4,11-ditert-butyl-8-(4-tert-butyl-2,6-dimethylphenyl)-14-(9,9-dimethylfluoren-2-yl)-19-ethenyl-18-phenyl-20-[(Z)-prop-1-enyl]-8,14,18-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),19,22-decaene.

Molecular Properties

• Compound Name: 4,11-ditert-butyl-8-(4-tert-butyl-2,6-dimethylphenyl)-14-(9,9-dimethylfluoren-2-yl)-19-ethenyl-18-phenyl-20-[(Z)-prop-1-enyl]-8,14,18-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),19,22-decaene
• PubChem CID: 177058656
• Molecular Formula: C66H68BN3
• Molecular Weight: 914.10 g/mol
• Exact Mass: 913.55
• IUPAC Name: 4,11-ditert-butyl-8-(4-tert-butyl-2,6-dimethylphenyl)-14-(9,9-dimethylfluoren-2-yl)-19-ethenyl-18-phenyl-20-[(Z)-prop-1-enyl]-8,14,18-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),19,22-decaene
• SMILES: C=Cc1c(/C=C\C)c2cc3c(cc2n1-c1ccccc1)N(c1ccc2c(c1)C(C)(C)c1ccccc1-2)c1cc(C(C)(C)C)cc2c1B3c1cc(C(C)(C)C)ccc1N2c1c(C)cc(C(C)(C)C)cc1C
• InChI: InChI=1S/C66H68BN3/c1-16-23-49-50-38-54-58(39-57(50)68(55(49)17-2)45-24-19-18-20-25-45)69(46-29-30-48-47-26-21-22-27-51(47)66(14,15)52(48)37-46)59-35-44(65(11,12)13)36-60-61(59)67(54)53-34-42(63(5,6)7)28-31-56(53)70(60)62-40(3)32-43(33-41(62)4)64(8,9)10/h16-39H,2H2,1,3-15H3/b23-16-
• InChIKey: MFWGRCNIXUYZEP-KQWNVCNZSA-N
• XLogP: 16.20
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	914.10
LogP ≤ 5	16.20
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 4,11-ditert-butyl-8-(4-tert-butyl-2,6-dimethylphenyl)-14-(9,9-dimethylfluoren-2-yl)-19-ethenyl-18-phenyl-20-[(Z)-prop-1-enyl]-8,14,18-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),19,22-decaene?

The IUPAC name of 4,11-ditert-butyl-8-(4-tert-butyl-2,6-dimethylphenyl)-14-(9,9-dimethylfluoren-2-yl)-19-ethenyl-18-phenyl-20-[(Z)-prop-1-enyl]-8,14,18-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),19,22-decaene (CID 177058656) is 4,11-ditert-butyl-8-(4-tert-butyl-2,6-dimethylphenyl)-14-(9,9-dimethylfluoren-2-yl)-19-ethenyl-18-phenyl-20-[(Z)-prop-1-enyl]-8,14,18-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),19,22-decaene.

What is the SMILES notation for 4,11-ditert-butyl-8-(4-tert-butyl-2,6-dimethylphenyl)-14-(9,9-dimethylfluoren-2-yl)-19-ethenyl-18-phenyl-20-[(Z)-prop-1-enyl]-8,14,18-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),19,22-decaene?

The canonical SMILES for 4,11-ditert-butyl-8-(4-tert-butyl-2,6-dimethylphenyl)-14-(9,9-dimethylfluoren-2-yl)-19-ethenyl-18-phenyl-20-[(Z)-prop-1-enyl]-8,14,18-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),19,22-decaene is C=Cc1c(/C=C\C)c2cc3c(cc2n1-c1ccccc1)N(c1ccc2c(c1)C(C)(C)c1ccccc1-2)c1cc(C(C)(C)C)cc2c1B3c1cc(C(C)(C)C)ccc1N2c1c(C)cc(C(C)(C)C)cc1C.

What is the InChIKey of 4,11-ditert-butyl-8-(4-tert-butyl-2,6-dimethylphenyl)-14-(9,9-dimethylfluoren-2-yl)-19-ethenyl-18-phenyl-20-[(Z)-prop-1-enyl]-8,14,18-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),19,22-decaene?

The InChIKey is MFWGRCNIXUYZEP-KQWNVCNZSA-N. The full InChI is InChI=1S/C66H68BN3/c1-16-23-49-50-38-54-58(39-57(50)68(55(49)17-2)45-24-19-18-20-25-45)69(46-29-30-48-47-26-21-22-27-51(47)66(14,15)52(48)37-46)59-35-44(65(11,12)13)36-60-61(59)67(54)53-34-42(63(5,6)7)28-31-56(53)70(60)62-40(3)32-43(33-41(62)4)64(8,9)10/h16-39H,2H2,1,3-15H3/b23-16-.

What are the key properties of 4,11-ditert-butyl-8-(4-tert-butyl-2,6-dimethylphenyl)-14-(9,9-dimethylfluoren-2-yl)-19-ethenyl-18-phenyl-20-[(Z)-prop-1-enyl]-8,14,18-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),19,22-decaene?

4,11-ditert-butyl-8-(4-tert-butyl-2,6-dimethylphenyl)-14-(9,9-dimethylfluoren-2-yl)-19-ethenyl-18-phenyl-20-[(Z)-prop-1-enyl]-8,14,18-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),19,22-decaene has a molecular weight of 914.10 g/mol, XLogP of 16.20, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4,11-ditert-butyl-8-(4-tert-butyl-2,6-dimethylphenyl)-14-(9,9-dimethylfluoren-2-yl)-19-ethenyl-18-phenyl-20-[(Z)-prop-1-enyl]-8,14,18-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),19,22-decaene is sourced from PubChem (CID 177058656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).