14-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,6-ditert-butylcarbazol-9-yl)-11,17-bis(3,5-ditert-butylphenyl)-8-[6-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-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

C125H116BN3S — CID 176585917

About 14-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,6-ditert-butylcarbazol-9-yl)-11,17-bis(3,5-ditert-butylphenyl)-8-[6-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-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

14-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,6-ditert-butylcarbazol-9-yl)-11,17-bis(3,5-ditert-butylphenyl)-8-[6-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-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 176585917) has the molecular formula C125H116BN3S and a molecular weight of 1703.20 g/mol. Its IUPAC name is 14-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,6-ditert-butylcarbazol-9-yl)-11,17-bis(3,5-ditert-butylphenyl)-8-[6-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-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: 14-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,6-ditert-butylcarbazol-9-yl)-11,17-bis(3,5-ditert-butylphenyl)-8-[6-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-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: 176585917
• Molecular Formula: C125H116BN3S
• Molecular Weight: 1703.20 g/mol
• Exact Mass: 1701.90
• IUPAC Name: 14-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,6-ditert-butylcarbazol-9-yl)-11,17-bis(3,5-ditert-butylphenyl)-8-[6-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-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)c1cc(-c2ccc3c(c2)N(c2c(-c4ccccc4)cc(C(C)(C)C)cc2-c2ccccc2)c2cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc4c2B3c2ccc(-n3c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc53)cc2N4c2cccc3c2sc2c(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4-5)cccc23)cc(C(C)(C)C)c1
• InChI: InChI=1S/C125H116BN3S/c1-118(2,3)82-52-58-107-99(70-82)100-71-83(119(4,5)6)53-59-108(100)127(107)89-54-57-106-111(74-89)128(109-49-35-45-96-95-44-34-43-90(116(95)130-117(96)109)78-50-55-94-93-42-30-33-48-103(93)125(104(94)64-78)101-46-31-28-40-91(101)92-41-29-32-47-102(92)125)112-66-81(80-62-86(122(13,14)15)69-87(63-80)123(16,17)18)67-113-114(112)126(106)105-56-51-77(79-60-84(120(7,8)9)68-85(61-79)121(10,11)12)65-110(105)129(113)115-97(75-36-24-22-25-37-75)72-88(124(19,20)21)73-98(115)76-38-26-23-27-39-76/h22-74H,1-21H3
• InChIKey: WDVMFMOWNRTMIG-UHFFFAOYSA-N
• XLogP: 33.00
• TPSA: 11.41 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1703.20
LogP ≤ 5	33.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,6-ditert-butylcarbazol-9-yl)-11,17-bis(3,5-ditert-butylphenyl)-8-[6-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-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 14-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,6-ditert-butylcarbazol-9-yl)-11,17-bis(3,5-ditert-butylphenyl)-8-[6-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-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 176585917) is 14-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,6-ditert-butylcarbazol-9-yl)-11,17-bis(3,5-ditert-butylphenyl)-8-[6-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-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 14-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,6-ditert-butylcarbazol-9-yl)-11,17-bis(3,5-ditert-butylphenyl)-8-[6-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-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 14-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,6-ditert-butylcarbazol-9-yl)-11,17-bis(3,5-ditert-butylphenyl)-8-[6-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-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)c1cc(-c2ccc3c(c2)N(c2c(-c4ccccc4)cc(C(C)(C)C)cc2-c2ccccc2)c2cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc4c2B3c2ccc(-n3c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc53)cc2N4c2cccc3c2sc2c(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4-5)cccc23)cc(C(C)(C)C)c1.

What is the InChIKey of 14-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,6-ditert-butylcarbazol-9-yl)-11,17-bis(3,5-ditert-butylphenyl)-8-[6-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-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 WDVMFMOWNRTMIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C125H116BN3S/c1-118(2,3)82-52-58-107-99(70-82)100-71-83(119(4,5)6)53-59-108(100)127(107)89-54-57-106-111(74-89)128(109-49-35-45-96-95-44-34-43-90(116(95)130-117(96)109)78-50-55-94-93-42-30-33-48-103(93)125(104(94)64-78)101-46-31-28-40-91(101)92-41-29-32-47-102(92)125)112-66-81(80-62-86(122(13,14)15)69-87(63-80)123(16,17)18)67-113-114(112)126(106)105-56-51-77(79-60-84(120(7,8)9)68-85(61-79)121(10,11)12)65-110(105)129(113)115-97(75-36-24-22-25-37-75)72-88(124(19,20)21)73-98(115)76-38-26-23-27-39-76/h22-74H,1-21H3.

What are the key properties of 14-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,6-ditert-butylcarbazol-9-yl)-11,17-bis(3,5-ditert-butylphenyl)-8-[6-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-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?

14-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,6-ditert-butylcarbazol-9-yl)-11,17-bis(3,5-ditert-butylphenyl)-8-[6-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-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 1703.20 g/mol, XLogP of 33.00, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 14-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,6-ditert-butylcarbazol-9-yl)-11,17-bis(3,5-ditert-butylphenyl)-8-[6-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-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 176585917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).