8,14-bis(4-tert-butyl-2-dibenzofuran-4-yldibenzofuran-1-yl)-5,17-bis(4-carbazol-9-ylphenyl)-11-(9,9-diphenylfluoren-3-yl)-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

C135H91BN4O4 — CID 177067408

About 8,14-bis(4-tert-butyl-2-dibenzofuran-4-yldibenzofuran-1-yl)-5,17-bis(4-carbazol-9-ylphenyl)-11-(9,9-diphenylfluoren-3-yl)-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

8,14-bis(4-tert-butyl-2-dibenzofuran-4-yldibenzofuran-1-yl)-5,17-bis(4-carbazol-9-ylphenyl)-11-(9,9-diphenylfluoren-3-yl)-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 177067408) has the molecular formula C135H91BN4O4 and a molecular weight of 1844.05 g/mol. Its IUPAC name is 8,14-bis(4-tert-butyl-2-dibenzofuran-4-yldibenzofuran-1-yl)-5,17-bis(4-carbazol-9-ylphenyl)-11-(9,9-diphenylfluoren-3-yl)-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: 8,14-bis(4-tert-butyl-2-dibenzofuran-4-yldibenzofuran-1-yl)-5,17-bis(4-carbazol-9-ylphenyl)-11-(9,9-diphenylfluoren-3-yl)-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: 177067408
• Molecular Formula: C135H91BN4O4
• Molecular Weight: 1844.05 g/mol
• Exact Mass: 1842.71
• IUPAC Name: 8,14-bis(4-tert-butyl-2-dibenzofuran-4-yldibenzofuran-1-yl)-5,17-bis(4-carbazol-9-ylphenyl)-11-(9,9-diphenylfluoren-3-yl)-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: CC(C)(C)c1cc(-c2cccc3c2oc2ccccc23)c(N2c3cc(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)ccc3B3c4ccc(-c5ccc(-n6c7ccccc7c7ccccc76)cc5)cc4N(c4c(-c5cccc6c5oc5ccccc56)cc(C(C)(C)C)c5oc6ccccc6c45)c4cc(-c5ccc6c(c5)-c5ccccc5C6(c5ccccc5)c5ccccc5)cc2c43)c2c1oc1ccccc12
• InChI: InChI=1S/C135H91BN4O4/c1-133(2,3)108-78-104(99-48-31-46-97-95-42-18-27-55-120(95)141-129(97)99)127(124-101-44-20-29-57-122(101)143-131(108)124)139-116-74-83(80-59-66-88(67-60-80)137-112-51-23-14-38-91(112)92-39-15-24-52-113(92)137)64-71-110(116)136-111-72-65-84(81-61-68-89(69-62-81)138-114-53-25-16-40-93(114)94-41-17-26-54-115(94)138)75-117(111)140(128-105(100-49-32-47-98-96-43-19-28-56-121(96)142-130(98)100)79-109(134(4,5)6)132-125(128)102-45-21-30-58-123(102)144-132)119-77-85(76-118(139)126(119)136)82-63-70-107-103(73-82)90-37-13-22-50-106(90)135(107,86-33-9-7-10-34-86)87-35-11-8-12-36-87/h7-79H,1-6H3
• InChIKey: ALSMXVHGNSXHNZ-UHFFFAOYSA-N
• XLogP: 34.85
• TPSA: 68.90 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1844.05
LogP ≤ 5	34.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8,14-bis(4-tert-butyl-2-dibenzofuran-4-yldibenzofuran-1-yl)-5,17-bis(4-carbazol-9-ylphenyl)-11-(9,9-diphenylfluoren-3-yl)-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 8,14-bis(4-tert-butyl-2-dibenzofuran-4-yldibenzofuran-1-yl)-5,17-bis(4-carbazol-9-ylphenyl)-11-(9,9-diphenylfluoren-3-yl)-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 177067408) is 8,14-bis(4-tert-butyl-2-dibenzofuran-4-yldibenzofuran-1-yl)-5,17-bis(4-carbazol-9-ylphenyl)-11-(9,9-diphenylfluoren-3-yl)-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 8,14-bis(4-tert-butyl-2-dibenzofuran-4-yldibenzofuran-1-yl)-5,17-bis(4-carbazol-9-ylphenyl)-11-(9,9-diphenylfluoren-3-yl)-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 8,14-bis(4-tert-butyl-2-dibenzofuran-4-yldibenzofuran-1-yl)-5,17-bis(4-carbazol-9-ylphenyl)-11-(9,9-diphenylfluoren-3-yl)-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 CC(C)(C)c1cc(-c2cccc3c2oc2ccccc23)c(N2c3cc(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)ccc3B3c4ccc(-c5ccc(-n6c7ccccc7c7ccccc76)cc5)cc4N(c4c(-c5cccc6c5oc5ccccc56)cc(C(C)(C)C)c5oc6ccccc6c45)c4cc(-c5ccc6c(c5)-c5ccccc5C6(c5ccccc5)c5ccccc5)cc2c43)c2c1oc1ccccc12.

What is the InChIKey of 8,14-bis(4-tert-butyl-2-dibenzofuran-4-yldibenzofuran-1-yl)-5,17-bis(4-carbazol-9-ylphenyl)-11-(9,9-diphenylfluoren-3-yl)-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 ALSMXVHGNSXHNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C135H91BN4O4/c1-133(2,3)108-78-104(99-48-31-46-97-95-42-18-27-55-120(95)141-129(97)99)127(124-101-44-20-29-57-122(101)143-131(108)124)139-116-74-83(80-59-66-88(67-60-80)137-112-51-23-14-38-91(112)92-39-15-24-52-113(92)137)64-71-110(116)136-111-72-65-84(81-61-68-89(69-62-81)138-114-53-25-16-40-93(114)94-41-17-26-54-115(94)138)75-117(111)140(128-105(100-49-32-47-98-96-43-19-28-56-121(96)142-130(98)100)79-109(134(4,5)6)132-125(128)102-45-21-30-58-123(102)144-132)119-77-85(76-118(139)126(119)136)82-63-70-107-103(73-82)90-37-13-22-50-106(90)135(107,86-33-9-7-10-34-86)87-35-11-8-12-36-87/h7-79H,1-6H3.

What are the key properties of 8,14-bis(4-tert-butyl-2-dibenzofuran-4-yldibenzofuran-1-yl)-5,17-bis(4-carbazol-9-ylphenyl)-11-(9,9-diphenylfluoren-3-yl)-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?

8,14-bis(4-tert-butyl-2-dibenzofuran-4-yldibenzofuran-1-yl)-5,17-bis(4-carbazol-9-ylphenyl)-11-(9,9-diphenylfluoren-3-yl)-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 1844.05 g/mol, XLogP of 34.85, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8,14-bis(4-tert-butyl-2-dibenzofuran-4-yldibenzofuran-1-yl)-5,17-bis(4-carbazol-9-ylphenyl)-11-(9,9-diphenylfluoren-3-yl)-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 177067408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).