4,11-ditert-butyl-8-(4-tert-butyl-2,6-dimethylphenyl)-14-[4-(9,9-dimethylfluoren-4-yl)-2,6-dimethylphenyl]-18-(2,6-dimethylphenyl)-19-ethenyl-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(24),10,12,15,17(21),19,22-decaene

C76H80BN3 — CID 177058962

About 4,11-ditert-butyl-8-(4-tert-butyl-2,6-dimethylphenyl)-14-[4-(9,9-dimethylfluoren-4-yl)-2,6-dimethylphenyl]-18-(2,6-dimethylphenyl)-19-ethenyl-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(24),10,12,15,17(21),19,22-decaene

4,11-ditert-butyl-8-(4-tert-butyl-2,6-dimethylphenyl)-14-[4-(9,9-dimethylfluoren-4-yl)-2,6-dimethylphenyl]-18-(2,6-dimethylphenyl)-19-ethenyl-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(24),10,12,15,17(21),19,22-decaene (PubChem CID 177058962) has the molecular formula C76H80BN3 and a molecular weight of 1046.31 g/mol. Its IUPAC name is 4,11-ditert-butyl-8-(4-tert-butyl-2,6-dimethylphenyl)-14-[4-(9,9-dimethylfluoren-4-yl)-2,6-dimethylphenyl]-18-(2,6-dimethylphenyl)-19-ethenyl-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(24),10,12,15,17(21),19,22-decaene.

Molecular Properties

• Compound Name: 4,11-ditert-butyl-8-(4-tert-butyl-2,6-dimethylphenyl)-14-[4-(9,9-dimethylfluoren-4-yl)-2,6-dimethylphenyl]-18-(2,6-dimethylphenyl)-19-ethenyl-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(24),10,12,15,17(21),19,22-decaene
• PubChem CID: 177058962
• Molecular Formula: C76H80BN3
• Molecular Weight: 1046.31 g/mol
• Exact Mass: 1045.64
• IUPAC Name: 4,11-ditert-butyl-8-(4-tert-butyl-2,6-dimethylphenyl)-14-[4-(9,9-dimethylfluoren-4-yl)-2,6-dimethylphenyl]-18-(2,6-dimethylphenyl)-19-ethenyl-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(24),10,12,15,17(21),19,22-decaene
• SMILES: C=Cc1c(/C=C\C)c2cc3c(cc2n1-c1c(C)cccc1C)N(c1c(C)cc(-c2cccc4c2-c2ccccc2C4(C)C)cc1C)c1cc(C(C)(C)C)cc2c1B3c1cc(C(C)(C)C)ccc1N2c1c(C)cc(C(C)(C)C)cc1C
• InChI: InChI=1S/C76H80BN3/c1-20-26-55-57-42-61-65(43-64(57)78(62(55)21-2)70-44(3)27-24-28-45(70)4)80(71-46(5)35-50(36-47(71)6)54-30-25-32-59-68(54)56-29-22-23-31-58(56)76(59,18)19)67-41-53(75(15,16)17)40-66-69(67)77(61)60-39-51(73(9,10)11)33-34-63(60)79(66)72-48(7)37-52(38-49(72)8)74(12,13)14/h20-43H,2H2,1,3-19H3/b26-20-
• InChIKey: LBHFYKKIBGFKDU-QOMWVZHYSA-N
• XLogP: 19.11
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1046.31
LogP ≤ 5	19.11
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-[4-(9,9-dimethylfluoren-4-yl)-2,6-dimethylphenyl]-18-(2,6-dimethylphenyl)-19-ethenyl-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(24),10,12,15,17(21),19,22-decaene?

The IUPAC name of 4,11-ditert-butyl-8-(4-tert-butyl-2,6-dimethylphenyl)-14-[4-(9,9-dimethylfluoren-4-yl)-2,6-dimethylphenyl]-18-(2,6-dimethylphenyl)-19-ethenyl-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(24),10,12,15,17(21),19,22-decaene (CID 177058962) is 4,11-ditert-butyl-8-(4-tert-butyl-2,6-dimethylphenyl)-14-[4-(9,9-dimethylfluoren-4-yl)-2,6-dimethylphenyl]-18-(2,6-dimethylphenyl)-19-ethenyl-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(24),10,12,15,17(21),19,22-decaene.

What is the SMILES notation for 4,11-ditert-butyl-8-(4-tert-butyl-2,6-dimethylphenyl)-14-[4-(9,9-dimethylfluoren-4-yl)-2,6-dimethylphenyl]-18-(2,6-dimethylphenyl)-19-ethenyl-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(24),10,12,15,17(21),19,22-decaene?

The canonical SMILES for 4,11-ditert-butyl-8-(4-tert-butyl-2,6-dimethylphenyl)-14-[4-(9,9-dimethylfluoren-4-yl)-2,6-dimethylphenyl]-18-(2,6-dimethylphenyl)-19-ethenyl-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(24),10,12,15,17(21),19,22-decaene is C=Cc1c(/C=C\C)c2cc3c(cc2n1-c1c(C)cccc1C)N(c1c(C)cc(-c2cccc4c2-c2ccccc2C4(C)C)cc1C)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-[4-(9,9-dimethylfluoren-4-yl)-2,6-dimethylphenyl]-18-(2,6-dimethylphenyl)-19-ethenyl-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(24),10,12,15,17(21),19,22-decaene?

The InChIKey is LBHFYKKIBGFKDU-QOMWVZHYSA-N. The full InChI is InChI=1S/C76H80BN3/c1-20-26-55-57-42-61-65(43-64(57)78(62(55)21-2)70-44(3)27-24-28-45(70)4)80(71-46(5)35-50(36-47(71)6)54-30-25-32-59-68(54)56-29-22-23-31-58(56)76(59,18)19)67-41-53(75(15,16)17)40-66-69(67)77(61)60-39-51(73(9,10)11)33-34-63(60)79(66)72-48(7)37-52(38-49(72)8)74(12,13)14/h20-43H,2H2,1,3-19H3/b26-20-.

What are the key properties of 4,11-ditert-butyl-8-(4-tert-butyl-2,6-dimethylphenyl)-14-[4-(9,9-dimethylfluoren-4-yl)-2,6-dimethylphenyl]-18-(2,6-dimethylphenyl)-19-ethenyl-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(24),10,12,15,17(21),19,22-decaene?

4,11-ditert-butyl-8-(4-tert-butyl-2,6-dimethylphenyl)-14-[4-(9,9-dimethylfluoren-4-yl)-2,6-dimethylphenyl]-18-(2,6-dimethylphenyl)-19-ethenyl-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(24),10,12,15,17(21),19,22-decaene has a molecular weight of 1046.31 g/mol, XLogP of 19.11, 6 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-[4-(9,9-dimethylfluoren-4-yl)-2,6-dimethylphenyl]-18-(2,6-dimethylphenyl)-19-ethenyl-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(24),10,12,15,17(21),19,22-decaene is sourced from PubChem (CID 177058962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).