14-[4-butyl-2-(2-methyl-1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)phenyl]-8-(4-butylphenyl)-4,11-dimethyl-18-(2-propylcyclopropyl)-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-nonaene

C61H69BN2 — CID 163549578

About 14-[4-butyl-2-(2-methyl-1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)phenyl]-8-(4-butylphenyl)-4,11-dimethyl-18-(2-propylcyclopropyl)-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-nonaene

14-[4-butyl-2-(2-methyl-1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)phenyl]-8-(4-butylphenyl)-4,11-dimethyl-18-(2-propylcyclopropyl)-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-nonaene (PubChem CID 163549578) has the molecular formula C61H69BN2 and a molecular weight of 841.05 g/mol. Its IUPAC name is 14-[4-butyl-2-(2-methyl-1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)phenyl]-8-(4-butylphenyl)-4,11-dimethyl-18-(2-propylcyclopropyl)-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-nonaene.

Molecular Properties

• Compound Name: 14-[4-butyl-2-(2-methyl-1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)phenyl]-8-(4-butylphenyl)-4,11-dimethyl-18-(2-propylcyclopropyl)-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-nonaene
• PubChem CID: 163549578
• Molecular Formula: C61H69BN2
• Molecular Weight: 841.05 g/mol
• Exact Mass: 840.56
• IUPAC Name: 14-[4-butyl-2-(2-methyl-1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)phenyl]-8-(4-butylphenyl)-4,11-dimethyl-18-(2-propylcyclopropyl)-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-nonaene
• SMILES: CCCCc1ccc(N2c3ccc(C)cc3B3c4cc(C5CC5CCC)ccc4N(c4ccc(CCCC)cc4-c4c5c(cc6c4CC(C)CC6)CCCC5)c4cc(C)cc2c43)cc1
• InChI: InChI=1S/C61H69BN2/c1-7-10-15-42-21-26-48(27-22-42)63-56-28-20-40(5)32-53(56)62-54-38-47(50-37-44(50)14-9-3)25-30-57(54)64(59-34-41(6)33-58(63)61(59)62)55-29-23-43(16-11-8-2)35-52(55)60-49-18-13-12-17-45(49)36-46-24-19-39(4)31-51(46)60/h20-23,25-30,32-36,38-39,44,50H,7-19,24,31,37H2,1-6H3
• InChIKey: FHXWFUAKLRBQAR-UHFFFAOYSA-N
• XLogP: 14.65
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.05
LogP ≤ 5	14.65
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 14-[4-butyl-2-(2-methyl-1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)phenyl]-8-(4-butylphenyl)-4,11-dimethyl-18-(2-propylcyclopropyl)-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-nonaene?

The IUPAC name of 14-[4-butyl-2-(2-methyl-1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)phenyl]-8-(4-butylphenyl)-4,11-dimethyl-18-(2-propylcyclopropyl)-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-nonaene (CID 163549578) is 14-[4-butyl-2-(2-methyl-1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)phenyl]-8-(4-butylphenyl)-4,11-dimethyl-18-(2-propylcyclopropyl)-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-nonaene.

What is the SMILES notation for 14-[4-butyl-2-(2-methyl-1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)phenyl]-8-(4-butylphenyl)-4,11-dimethyl-18-(2-propylcyclopropyl)-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-nonaene?

The canonical SMILES for 14-[4-butyl-2-(2-methyl-1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)phenyl]-8-(4-butylphenyl)-4,11-dimethyl-18-(2-propylcyclopropyl)-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-nonaene is CCCCc1ccc(N2c3ccc(C)cc3B3c4cc(C5CC5CCC)ccc4N(c4ccc(CCCC)cc4-c4c5c(cc6c4CC(C)CC6)CCCC5)c4cc(C)cc2c43)cc1.

What is the InChIKey of 14-[4-butyl-2-(2-methyl-1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)phenyl]-8-(4-butylphenyl)-4,11-dimethyl-18-(2-propylcyclopropyl)-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-nonaene?

The InChIKey is FHXWFUAKLRBQAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H69BN2/c1-7-10-15-42-21-26-48(27-22-42)63-56-28-20-40(5)32-53(56)62-54-38-47(50-37-44(50)14-9-3)25-30-57(54)64(59-34-41(6)33-58(63)61(59)62)55-29-23-43(16-11-8-2)35-52(55)60-49-18-13-12-17-45(49)36-46-24-19-39(4)31-51(46)60/h20-23,25-30,32-36,38-39,44,50H,7-19,24,31,37H2,1-6H3.

What are the key properties of 14-[4-butyl-2-(2-methyl-1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)phenyl]-8-(4-butylphenyl)-4,11-dimethyl-18-(2-propylcyclopropyl)-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-nonaene?

14-[4-butyl-2-(2-methyl-1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)phenyl]-8-(4-butylphenyl)-4,11-dimethyl-18-(2-propylcyclopropyl)-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-nonaene has a molecular weight of 841.05 g/mol, XLogP of 14.65, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[4-butyl-2-(2-methyl-1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)phenyl]-8-(4-butylphenyl)-4,11-dimethyl-18-(2-propylcyclopropyl)-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-nonaene is sourced from PubChem (CID 163549578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).