4,17-ditert-butyl-8-(4-tert-butyl-2-phenylphenyl)-14-[4-(9,9-dimethyl-1,2-dihydrofluoren-4-yl)phenyl]-11-methyl-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

C64H65BN2 — CID 170723615

About 4,17-ditert-butyl-8-(4-tert-butyl-2-phenylphenyl)-14-[4-(9,9-dimethyl-1,2-dihydrofluoren-4-yl)phenyl]-11-methyl-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

4,17-ditert-butyl-8-(4-tert-butyl-2-phenylphenyl)-14-[4-(9,9-dimethyl-1,2-dihydrofluoren-4-yl)phenyl]-11-methyl-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 170723615) has the molecular formula C64H65BN2 and a molecular weight of 873.05 g/mol. Its IUPAC name is 4,17-ditert-butyl-8-(4-tert-butyl-2-phenylphenyl)-14-[4-(9,9-dimethyl-1,2-dihydrofluoren-4-yl)phenyl]-11-methyl-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: 4,17-ditert-butyl-8-(4-tert-butyl-2-phenylphenyl)-14-[4-(9,9-dimethyl-1,2-dihydrofluoren-4-yl)phenyl]-11-methyl-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: 170723615
• Molecular Formula: C64H65BN2
• Molecular Weight: 873.05 g/mol
• Exact Mass: 872.52
• IUPAC Name: 4,17-ditert-butyl-8-(4-tert-butyl-2-phenylphenyl)-14-[4-(9,9-dimethyl-1,2-dihydrofluoren-4-yl)phenyl]-11-methyl-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: Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1ccc(C(C)(C)C)cc1B3c1ccc(C(C)(C)C)cc1N2c1ccc(C2=CCCC3=C2c2ccccc2C3(C)C)cc1
• InChI: InChI=1S/C64H65BN2/c1-40-35-57-60-58(36-40)67(54-33-28-43(61(2,3)4)37-49(54)41-19-14-13-15-20-41)55-34-29-44(62(5,6)7)38-53(55)65(60)52-32-27-45(63(8,9)10)39-56(52)66(57)46-30-25-42(26-31-46)47-22-18-24-51-59(47)48-21-16-17-23-50(48)64(51,11)12/h13-17,19-23,25-39H,18,24H2,1-12H3
• InChIKey: ZUAAZJPSUDUOHQ-UHFFFAOYSA-N
• XLogP: 15.56
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	873.05
LogP ≤ 5	15.56
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 4,17-ditert-butyl-8-(4-tert-butyl-2-phenylphenyl)-14-[4-(9,9-dimethyl-1,2-dihydrofluoren-4-yl)phenyl]-11-methyl-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 4,17-ditert-butyl-8-(4-tert-butyl-2-phenylphenyl)-14-[4-(9,9-dimethyl-1,2-dihydrofluoren-4-yl)phenyl]-11-methyl-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 170723615) is 4,17-ditert-butyl-8-(4-tert-butyl-2-phenylphenyl)-14-[4-(9,9-dimethyl-1,2-dihydrofluoren-4-yl)phenyl]-11-methyl-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 4,17-ditert-butyl-8-(4-tert-butyl-2-phenylphenyl)-14-[4-(9,9-dimethyl-1,2-dihydrofluoren-4-yl)phenyl]-11-methyl-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 4,17-ditert-butyl-8-(4-tert-butyl-2-phenylphenyl)-14-[4-(9,9-dimethyl-1,2-dihydrofluoren-4-yl)phenyl]-11-methyl-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 Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1ccc(C(C)(C)C)cc1B3c1ccc(C(C)(C)C)cc1N2c1ccc(C2=CCCC3=C2c2ccccc2C3(C)C)cc1.

What is the InChIKey of 4,17-ditert-butyl-8-(4-tert-butyl-2-phenylphenyl)-14-[4-(9,9-dimethyl-1,2-dihydrofluoren-4-yl)phenyl]-11-methyl-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 ZUAAZJPSUDUOHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H65BN2/c1-40-35-57-60-58(36-40)67(54-33-28-43(61(2,3)4)37-49(54)41-19-14-13-15-20-41)55-34-29-44(62(5,6)7)38-53(55)65(60)52-32-27-45(63(8,9)10)39-56(52)66(57)46-30-25-42(26-31-46)47-22-18-24-51-59(47)48-21-16-17-23-50(48)64(51,11)12/h13-17,19-23,25-39H,18,24H2,1-12H3.

What are the key properties of 4,17-ditert-butyl-8-(4-tert-butyl-2-phenylphenyl)-14-[4-(9,9-dimethyl-1,2-dihydrofluoren-4-yl)phenyl]-11-methyl-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?

4,17-ditert-butyl-8-(4-tert-butyl-2-phenylphenyl)-14-[4-(9,9-dimethyl-1,2-dihydrofluoren-4-yl)phenyl]-11-methyl-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 873.05 g/mol, XLogP of 15.56, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4,17-ditert-butyl-8-(4-tert-butyl-2-phenylphenyl)-14-[4-(9,9-dimethyl-1,2-dihydrofluoren-4-yl)phenyl]-11-methyl-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 170723615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).