4,11-ditert-butyl-8-(4-tert-butylphenyl)-18-(9,9-dimethylfluoren-4-yl)-14-[4-(9,9-dimethylfluoren-4-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

C72H69BN2 — CID 176635407

About 4,11-ditert-butyl-8-(4-tert-butylphenyl)-18-(9,9-dimethylfluoren-4-yl)-14-[4-(9,9-dimethylfluoren-4-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

4,11-ditert-butyl-8-(4-tert-butylphenyl)-18-(9,9-dimethylfluoren-4-yl)-14-[4-(9,9-dimethylfluoren-4-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (PubChem CID 176635407) has the molecular formula C72H69BN2 and a molecular weight of 973.17 g/mol. Its IUPAC name is 4,11-ditert-butyl-8-(4-tert-butylphenyl)-18-(9,9-dimethylfluoren-4-yl)-14-[4-(9,9-dimethylfluoren-4-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 4,11-ditert-butyl-8-(4-tert-butylphenyl)-18-(9,9-dimethylfluoren-4-yl)-14-[4-(9,9-dimethylfluoren-4-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• PubChem CID: 176635407
• Molecular Formula: C72H69BN2
• Molecular Weight: 973.17 g/mol
• Exact Mass: 972.56
• IUPAC Name: 4,11-ditert-butyl-8-(4-tert-butylphenyl)-18-(9,9-dimethylfluoren-4-yl)-14-[4-(9,9-dimethylfluoren-4-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• SMILES: CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4cc(-c5cccc6c5-c5ccccc5C6(C)C)ccc4N(c4ccc(-c5cccc6c5-c5ccccc5C6(C)C)cc4)c4cc(C(C)(C)C)cc2c43)cc1
• InChI: InChI=1S/C72H69BN2/c1-68(2,3)46-31-36-50(37-32-46)75-62-39-33-47(69(4,5)6)41-60(62)73-59-40-45(52-23-19-27-58-66(52)54-21-15-17-25-56(54)72(58,12)13)30-38-61(59)74(63-42-48(70(7,8)9)43-64(75)67(63)73)49-34-28-44(29-35-49)51-22-18-26-57-65(51)53-20-14-16-24-55(53)71(57,10)11/h14-43H,1-13H3
• InChIKey: SBKBQUSLNPVASJ-UHFFFAOYSA-N
• XLogP: 17.61
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	973.17
LogP ≤ 5	17.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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-butylphenyl)-18-(9,9-dimethylfluoren-4-yl)-14-[4-(9,9-dimethylfluoren-4-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The IUPAC name of 4,11-ditert-butyl-8-(4-tert-butylphenyl)-18-(9,9-dimethylfluoren-4-yl)-14-[4-(9,9-dimethylfluoren-4-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (CID 176635407) is 4,11-ditert-butyl-8-(4-tert-butylphenyl)-18-(9,9-dimethylfluoren-4-yl)-14-[4-(9,9-dimethylfluoren-4-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

What is the SMILES notation for 4,11-ditert-butyl-8-(4-tert-butylphenyl)-18-(9,9-dimethylfluoren-4-yl)-14-[4-(9,9-dimethylfluoren-4-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The canonical SMILES for 4,11-ditert-butyl-8-(4-tert-butylphenyl)-18-(9,9-dimethylfluoren-4-yl)-14-[4-(9,9-dimethylfluoren-4-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4cc(-c5cccc6c5-c5ccccc5C6(C)C)ccc4N(c4ccc(-c5cccc6c5-c5ccccc5C6(C)C)cc4)c4cc(C(C)(C)C)cc2c43)cc1.

What is the InChIKey of 4,11-ditert-butyl-8-(4-tert-butylphenyl)-18-(9,9-dimethylfluoren-4-yl)-14-[4-(9,9-dimethylfluoren-4-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The InChIKey is SBKBQUSLNPVASJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H69BN2/c1-68(2,3)46-31-36-50(37-32-46)75-62-39-33-47(69(4,5)6)41-60(62)73-59-40-45(52-23-19-27-58-66(52)54-21-15-17-25-56(54)72(58,12)13)30-38-61(59)74(63-42-48(70(7,8)9)43-64(75)67(63)73)49-34-28-44(29-35-49)51-22-18-26-57-65(51)53-20-14-16-24-55(53)71(57,10)11/h14-43H,1-13H3.

What are the key properties of 4,11-ditert-butyl-8-(4-tert-butylphenyl)-18-(9,9-dimethylfluoren-4-yl)-14-[4-(9,9-dimethylfluoren-4-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

4,11-ditert-butyl-8-(4-tert-butylphenyl)-18-(9,9-dimethylfluoren-4-yl)-14-[4-(9,9-dimethylfluoren-4-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene has a molecular weight of 973.17 g/mol, XLogP of 17.61, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4,11-ditert-butyl-8-(4-tert-butylphenyl)-18-(9,9-dimethylfluoren-4-yl)-14-[4-(9,9-dimethylfluoren-4-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is sourced from PubChem (CID 176635407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).