13-(2,4-dimethylphenyl)-5,10-bis[7-(9,9-dioctylfluoren-2-yl)-3,9,9-trimethylfluoren-2-yl]-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene

C116H128BN — CID 167352077

About 13-(2,4-dimethylphenyl)-5,10-bis[7-(9,9-dioctylfluoren-2-yl)-3,9,9-trimethylfluoren-2-yl]-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene

13-(2,4-dimethylphenyl)-5,10-bis[7-(9,9-dioctylfluoren-2-yl)-3,9,9-trimethylfluoren-2-yl]-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene (PubChem CID 167352077) has the molecular formula C116H128BN and a molecular weight of 1547.12 g/mol. Its IUPAC name is 13-(2,4-dimethylphenyl)-5,10-bis[7-(9,9-dioctylfluoren-2-yl)-3,9,9-trimethylfluoren-2-yl]-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene.

Molecular Properties

• Compound Name: 13-(2,4-dimethylphenyl)-5,10-bis[7-(9,9-dioctylfluoren-2-yl)-3,9,9-trimethylfluoren-2-yl]-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
• PubChem CID: 167352077
• Molecular Formula: C116H128BN
• Molecular Weight: 1547.12 g/mol
• Exact Mass: 1546.01
• IUPAC Name: 13-(2,4-dimethylphenyl)-5,10-bis[7-(9,9-dioctylfluoren-2-yl)-3,9,9-trimethylfluoren-2-yl]-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
• SMILES: CCCCCCCCC1(CCCCCCCC)c2ccccc2-c2ccc(-c3ccc4c(c3)C(C)(C)c3cc(-c5ccc6c(c5)c5cc(-c7cc8c(cc7C)-c7ccc(-c9ccc%10c(c9)C(CCCCCCCC)(CCCCCCCC)c9ccccc9-%10)cc7C8(C)C)cc7c5n6-c5ccccc5B7c5ccc(C)cc5C)c(C)cc3-4)cc21
• InChI: InChI=1S/C116H128BN/c1-13-17-21-25-29-39-61-115(62-40-30-26-22-18-14-2)99-45-35-33-43-87(99)89-55-50-83(72-105(89)115)81-52-57-91-95-66-78(6)93(75-103(95)113(9,10)101(91)70-81)85-54-60-110-97(68-85)98-69-86(74-109-112(98)118(110)111-48-38-37-47-108(111)117(109)107-59-49-77(5)65-80(107)8)94-76-104-96(67-79(94)7)92-58-53-82(71-102(92)114(104,11)12)84-51-56-90-88-44-34-36-46-100(88)116(106(90)73-84,63-41-31-27-23-19-15-3)64-42-32-28-24-20-16-4/h33-38,43-60,65-76H,13-32,39-42,61-64H2,1-12H3
• InChIKey: GOVAAFYCUKGKQS-UHFFFAOYSA-N
• XLogP: 31.66
• TPSA: 4.93 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 33
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1547.12
LogP ≤ 5	31.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 13-(2,4-dimethylphenyl)-5,10-bis[7-(9,9-dioctylfluoren-2-yl)-3,9,9-trimethylfluoren-2-yl]-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene?

The IUPAC name of 13-(2,4-dimethylphenyl)-5,10-bis[7-(9,9-dioctylfluoren-2-yl)-3,9,9-trimethylfluoren-2-yl]-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene (CID 167352077) is 13-(2,4-dimethylphenyl)-5,10-bis[7-(9,9-dioctylfluoren-2-yl)-3,9,9-trimethylfluoren-2-yl]-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene.

What is the SMILES notation for 13-(2,4-dimethylphenyl)-5,10-bis[7-(9,9-dioctylfluoren-2-yl)-3,9,9-trimethylfluoren-2-yl]-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene?

The canonical SMILES for 13-(2,4-dimethylphenyl)-5,10-bis[7-(9,9-dioctylfluoren-2-yl)-3,9,9-trimethylfluoren-2-yl]-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene is CCCCCCCCC1(CCCCCCCC)c2ccccc2-c2ccc(-c3ccc4c(c3)C(C)(C)c3cc(-c5ccc6c(c5)c5cc(-c7cc8c(cc7C)-c7ccc(-c9ccc%10c(c9)C(CCCCCCCC)(CCCCCCCC)c9ccccc9-%10)cc7C8(C)C)cc7c5n6-c5ccccc5B7c5ccc(C)cc5C)c(C)cc3-4)cc21.

What is the InChIKey of 13-(2,4-dimethylphenyl)-5,10-bis[7-(9,9-dioctylfluoren-2-yl)-3,9,9-trimethylfluoren-2-yl]-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene?

The InChIKey is GOVAAFYCUKGKQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C116H128BN/c1-13-17-21-25-29-39-61-115(62-40-30-26-22-18-14-2)99-45-35-33-43-87(99)89-55-50-83(72-105(89)115)81-52-57-91-95-66-78(6)93(75-103(95)113(9,10)101(91)70-81)85-54-60-110-97(68-85)98-69-86(74-109-112(98)118(110)111-48-38-37-47-108(111)117(109)107-59-49-77(5)65-80(107)8)94-76-104-96(67-79(94)7)92-58-53-82(71-102(92)114(104,11)12)84-51-56-90-88-44-34-36-46-100(88)116(106(90)73-84,63-41-31-27-23-19-15-3)64-42-32-28-24-20-16-4/h33-38,43-60,65-76H,13-32,39-42,61-64H2,1-12H3.

What are the key properties of 13-(2,4-dimethylphenyl)-5,10-bis[7-(9,9-dioctylfluoren-2-yl)-3,9,9-trimethylfluoren-2-yl]-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene?

13-(2,4-dimethylphenyl)-5,10-bis[7-(9,9-dioctylfluoren-2-yl)-3,9,9-trimethylfluoren-2-yl]-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene has a molecular weight of 1547.12 g/mol, XLogP of 31.66, 33 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 13-(2,4-dimethylphenyl)-5,10-bis[7-(9,9-dioctylfluoren-2-yl)-3,9,9-trimethylfluoren-2-yl]-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene is sourced from PubChem (CID 167352077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).