11-tert-butyl-N-(4-tert-butylphenyl)-14-dibenzofuran-4-yl-8-[4-(9,9-dimethylfluoren-2-yl)phenyl]-18-phenyl-N-(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine

C83H68BN3O — CID 176635257

About 11-tert-butyl-N-(4-tert-butylphenyl)-14-dibenzofuran-4-yl-8-[4-(9,9-dimethylfluoren-2-yl)phenyl]-18-phenyl-N-(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine

11-tert-butyl-N-(4-tert-butylphenyl)-14-dibenzofuran-4-yl-8-[4-(9,9-dimethylfluoren-2-yl)phenyl]-18-phenyl-N-(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine (PubChem CID 176635257) has the molecular formula C83H68BN3O and a molecular weight of 1134.29 g/mol. Its IUPAC name is 11-tert-butyl-N-(4-tert-butylphenyl)-14-dibenzofuran-4-yl-8-[4-(9,9-dimethylfluoren-2-yl)phenyl]-18-phenyl-N-(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine.

Molecular Properties

• Compound Name: 11-tert-butyl-N-(4-tert-butylphenyl)-14-dibenzofuran-4-yl-8-[4-(9,9-dimethylfluoren-2-yl)phenyl]-18-phenyl-N-(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine
• PubChem CID: 176635257
• Molecular Formula: C83H68BN3O
• Molecular Weight: 1134.29 g/mol
• Exact Mass: 1133.55
• IUPAC Name: 11-tert-butyl-N-(4-tert-butylphenyl)-14-dibenzofuran-4-yl-8-[4-(9,9-dimethylfluoren-2-yl)phenyl]-18-phenyl-N-(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine
• SMILES: CC(C)(C)c1ccc(N(c2ccc3c(c2)N(c2ccc(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)cc2)c2cc(C(C)(C)C)cc4c2B3c2cc(-c3ccccc3)ccc2N4c2cccc3c2oc2ccccc23)c2ccccc2-c2ccccc2)cc1
• InChI: InChI=1S/C83H68BN3O/c1-81(2,3)58-38-42-60(43-39-58)85(72-31-19-16-26-63(72)55-24-13-10-14-25-55)62-44-46-70-75(52-62)86(61-40-34-54(35-41-61)56-36-45-65-64-27-15-18-30-68(64)83(7,8)69(65)48-56)76-50-59(82(4,5)6)51-77-79(76)84(70)71-49-57(53-22-11-9-12-23-53)37-47-73(71)87(77)74-32-21-29-67-66-28-17-20-33-78(66)88-80(67)74/h9-52H,1-8H3
• InChIKey: MCXSPTAPGVUTRX-UHFFFAOYSA-N
• XLogP: 21.04
• TPSA: 22.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1134.29
LogP ≤ 5	21.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-tert-butyl-N-(4-tert-butylphenyl)-14-dibenzofuran-4-yl-8-[4-(9,9-dimethylfluoren-2-yl)phenyl]-18-phenyl-N-(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine?

The IUPAC name of 11-tert-butyl-N-(4-tert-butylphenyl)-14-dibenzofuran-4-yl-8-[4-(9,9-dimethylfluoren-2-yl)phenyl]-18-phenyl-N-(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine (CID 176635257) is 11-tert-butyl-N-(4-tert-butylphenyl)-14-dibenzofuran-4-yl-8-[4-(9,9-dimethylfluoren-2-yl)phenyl]-18-phenyl-N-(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine.

What is the SMILES notation for 11-tert-butyl-N-(4-tert-butylphenyl)-14-dibenzofuran-4-yl-8-[4-(9,9-dimethylfluoren-2-yl)phenyl]-18-phenyl-N-(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine?

The canonical SMILES for 11-tert-butyl-N-(4-tert-butylphenyl)-14-dibenzofuran-4-yl-8-[4-(9,9-dimethylfluoren-2-yl)phenyl]-18-phenyl-N-(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine is CC(C)(C)c1ccc(N(c2ccc3c(c2)N(c2ccc(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)cc2)c2cc(C(C)(C)C)cc4c2B3c2cc(-c3ccccc3)ccc2N4c2cccc3c2oc2ccccc23)c2ccccc2-c2ccccc2)cc1.

What is the InChIKey of 11-tert-butyl-N-(4-tert-butylphenyl)-14-dibenzofuran-4-yl-8-[4-(9,9-dimethylfluoren-2-yl)phenyl]-18-phenyl-N-(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine?

The InChIKey is MCXSPTAPGVUTRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H68BN3O/c1-81(2,3)58-38-42-60(43-39-58)85(72-31-19-16-26-63(72)55-24-13-10-14-25-55)62-44-46-70-75(52-62)86(61-40-34-54(35-41-61)56-36-45-65-64-27-15-18-30-68(64)83(7,8)69(65)48-56)76-50-59(82(4,5)6)51-77-79(76)84(70)71-49-57(53-22-11-9-12-23-53)37-47-73(71)87(77)74-32-21-29-67-66-28-17-20-33-78(66)88-80(67)74/h9-52H,1-8H3.

What are the key properties of 11-tert-butyl-N-(4-tert-butylphenyl)-14-dibenzofuran-4-yl-8-[4-(9,9-dimethylfluoren-2-yl)phenyl]-18-phenyl-N-(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine?

11-tert-butyl-N-(4-tert-butylphenyl)-14-dibenzofuran-4-yl-8-[4-(9,9-dimethylfluoren-2-yl)phenyl]-18-phenyl-N-(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine has a molecular weight of 1134.29 g/mol, XLogP of 21.04, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-N-(4-tert-butylphenyl)-14-dibenzofuran-4-yl-8-[4-(9,9-dimethylfluoren-2-yl)phenyl]-18-phenyl-N-(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine is sourced from PubChem (CID 176635257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).