11-tert-butyl-8-[2-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]ethyl]-14-[6-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]hexyl]-4-dibenzofuran-4-yl-17-spiro[fluorene-9,7'-indeno[2,1-b]carbazole]-5'-yl-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

C113H108BN3O — CID 176873603

About 11-tert-butyl-8-[2-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]ethyl]-14-[6-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]hexyl]-4-dibenzofuran-4-yl-17-spiro[fluorene-9,7'-indeno[2,1-b]carbazole]-5'-yl-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

11-tert-butyl-8-[2-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]ethyl]-14-[6-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]hexyl]-4-dibenzofuran-4-yl-17-spiro[fluorene-9,7'-indeno[2,1-b]carbazole]-5'-yl-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 176873603) has the molecular formula C113H108BN3O and a molecular weight of 1534.94 g/mol. Its IUPAC name is 11-tert-butyl-8-[2-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]ethyl]-14-[6-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]hexyl]-4-dibenzofuran-4-yl-17-spiro[fluorene-9,7'-indeno[2,1-b]carbazole]-5'-yl-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: 11-tert-butyl-8-[2-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]ethyl]-14-[6-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]hexyl]-4-dibenzofuran-4-yl-17-spiro[fluorene-9,7'-indeno[2,1-b]carbazole]-5'-yl-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: 176873603
• Molecular Formula: C113H108BN3O
• Molecular Weight: 1534.94 g/mol
• Exact Mass: 1533.86
• IUPAC Name: 11-tert-butyl-8-[2-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]ethyl]-14-[6-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]hexyl]-4-dibenzofuran-4-yl-17-spiro[fluorene-9,7'-indeno[2,1-b]carbazole]-5'-yl-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: CC(C)(C)c1ccc(-c2cc(C(C)(C)C)ccc2CCCCCCN2c3cc(-n4c5ccccc5c5cc6c(cc54)C4(c5ccccc5-c5ccccc54)c4ccccc4-6)ccc3B3c4cc(-c5cccc6c5oc5ccccc56)ccc4N(CCc4ccc(C(C)(C)C)cc4-c4ccc(C(C)(C)C)cc4)c4cc(C(C)(C)C)cc2c43)cc1
• InChI: InChI=1S/C113H108BN3O/c1-108(2,3)76-51-44-72(45-52-76)89-64-78(110(7,8)9)55-48-71(89)31-18-16-17-29-61-115-102-68-81(117-99-42-27-22-35-86(99)92-69-91-85-34-21-26-41-95(85)113(96(91)70-101(92)117)93-39-24-19-32-83(93)84-33-20-25-40-94(84)113)57-58-97(102)114-98-63-75(82-37-30-38-88-87-36-23-28-43-105(87)118-107(82)88)50-59-100(98)116(104-67-80(112(13,14)15)66-103(115)106(104)114)62-60-74-49-56-79(111(10,11)12)65-90(74)73-46-53-77(54-47-73)109(4,5)6/h19-28,30,32-59,63-70H,16-18,29,31,60-62H2,1-15H3
• InChIKey: NVIWJLNZVGGCNM-UHFFFAOYSA-N
• XLogP: 27.98
• TPSA: 24.55 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1534.94
LogP ≤ 5	27.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 11-tert-butyl-8-[2-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]ethyl]-14-[6-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]hexyl]-4-dibenzofuran-4-yl-17-spiro[fluorene-9,7'-indeno[2,1-b]carbazole]-5'-yl-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 11-tert-butyl-8-[2-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]ethyl]-14-[6-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]hexyl]-4-dibenzofuran-4-yl-17-spiro[fluorene-9,7'-indeno[2,1-b]carbazole]-5'-yl-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 176873603) is 11-tert-butyl-8-[2-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]ethyl]-14-[6-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]hexyl]-4-dibenzofuran-4-yl-17-spiro[fluorene-9,7'-indeno[2,1-b]carbazole]-5'-yl-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 11-tert-butyl-8-[2-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]ethyl]-14-[6-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]hexyl]-4-dibenzofuran-4-yl-17-spiro[fluorene-9,7'-indeno[2,1-b]carbazole]-5'-yl-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 11-tert-butyl-8-[2-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]ethyl]-14-[6-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]hexyl]-4-dibenzofuran-4-yl-17-spiro[fluorene-9,7'-indeno[2,1-b]carbazole]-5'-yl-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 CC(C)(C)c1ccc(-c2cc(C(C)(C)C)ccc2CCCCCCN2c3cc(-n4c5ccccc5c5cc6c(cc54)C4(c5ccccc5-c5ccccc54)c4ccccc4-6)ccc3B3c4cc(-c5cccc6c5oc5ccccc56)ccc4N(CCc4ccc(C(C)(C)C)cc4-c4ccc(C(C)(C)C)cc4)c4cc(C(C)(C)C)cc2c43)cc1.

What is the InChIKey of 11-tert-butyl-8-[2-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]ethyl]-14-[6-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]hexyl]-4-dibenzofuran-4-yl-17-spiro[fluorene-9,7'-indeno[2,1-b]carbazole]-5'-yl-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 NVIWJLNZVGGCNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C113H108BN3O/c1-108(2,3)76-51-44-72(45-52-76)89-64-78(110(7,8)9)55-48-71(89)31-18-16-17-29-61-115-102-68-81(117-99-42-27-22-35-86(99)92-69-91-85-34-21-26-41-95(85)113(96(91)70-101(92)117)93-39-24-19-32-83(93)84-33-20-25-40-94(84)113)57-58-97(102)114-98-63-75(82-37-30-38-88-87-36-23-28-43-105(87)118-107(82)88)50-59-100(98)116(104-67-80(112(13,14)15)66-103(115)106(104)114)62-60-74-49-56-79(111(10,11)12)65-90(74)73-46-53-77(54-47-73)109(4,5)6/h19-28,30,32-59,63-70H,16-18,29,31,60-62H2,1-15H3.

What are the key properties of 11-tert-butyl-8-[2-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]ethyl]-14-[6-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]hexyl]-4-dibenzofuran-4-yl-17-spiro[fluorene-9,7'-indeno[2,1-b]carbazole]-5'-yl-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?

11-tert-butyl-8-[2-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]ethyl]-14-[6-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]hexyl]-4-dibenzofuran-4-yl-17-spiro[fluorene-9,7'-indeno[2,1-b]carbazole]-5'-yl-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 1534.94 g/mol, XLogP of 27.98, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-8-[2-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]ethyl]-14-[6-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]hexyl]-4-dibenzofuran-4-yl-17-spiro[fluorene-9,7'-indeno[2,1-b]carbazole]-5'-yl-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 176873603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).