11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-3,4,6,16,18-pentadeuterio-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-19-(2'-phenyl-9,9'-spirobi[fluorene]-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene

C121H93BN4 — CID 172530124

About 11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-3,4,6,16,18-pentadeuterio-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-19-(2'-phenyl-9,9'-spirobi[fluorene]-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene

11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-3,4,6,16,18-pentadeuterio-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-19-(2'-phenyl-9,9'-spirobi[fluorene]-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene (PubChem CID 172530124) has the molecular formula C121H93BN4 and a molecular weight of 1635.04 g/mol. Its IUPAC name is 11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-3,4,6,16,18-pentadeuterio-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-19-(2'-phenyl-9,9'-spirobi[fluorene]-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene.

Molecular Properties

• Compound Name: 11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-3,4,6,16,18-pentadeuterio-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-19-(2'-phenyl-9,9'-spirobi[fluorene]-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene
• PubChem CID: 172530124
• Molecular Formula: C121H93BN4
• Molecular Weight: 1635.04 g/mol
• Exact Mass: 1633.88
• IUPAC Name: 11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-3,4,6,16,18-pentadeuterio-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-19-(2'-phenyl-9,9'-spirobi[fluorene]-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene
• SMILES: [2H]c1c([2H])c(-n2c3c([2H])c([2H])c([2H])c([2H])c3c3c([2H])c([2H])c([2H])c([2H])c32)c([2H])c2c1B1c3c(cc(C(C)(C)C)cc3N(c3c(-c4ccccc4)cc(C(C)(C)C)cc3-c3ccccc3)c3c([2H])c(-n4c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c54)c([2H])c(-c4ccc5c(c4)-c4ccccc4C54c5ccccc5-c5ccc(-c6ccccc6)cc54)c31)N2c1c(-c2ccccc2)cc(C(C)(C)C)cc1-c1ccccc1
• InChI: InChI=1S/C121H93BN4/c1-118(2,3)83-67-96(77-39-17-11-18-40-77)116(97(68-83)78-41-19-12-20-42-78)125-110-74-86(123-106-55-33-27-49-91(106)92-50-28-34-56-107(92)123)61-64-105(110)122-114-95(82-60-63-103-100(65-82)89-48-26-32-54-102(89)121(103)101-53-31-25-47-88(101)90-62-59-81(66-104(90)121)76-37-15-10-16-38-76)73-87(124-108-57-35-29-51-93(108)94-52-30-36-58-109(94)124)75-113(114)126(112-72-85(120(7,8)9)71-111(125)115(112)122)117-98(79-43-21-13-22-44-79)69-84(119(4,5)6)70-99(117)80-45-23-14-24-46-80/h10-75H,1-9H3/i27D,28D,29D,30D,33D,34D,35D,36D,49D,50D,51D,52D,55D,56D,57D,58D,61D,64D,73D,74D,75D
• InChIKey: MDBGHLXASLNUFC-KDKRODRDSA-N
• XLogP: 30.20
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1635.04
LogP ≤ 5	30.20
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 11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-3,4,6,16,18-pentadeuterio-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-19-(2'-phenyl-9,9'-spirobi[fluorene]-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene?

The IUPAC name of 11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-3,4,6,16,18-pentadeuterio-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-19-(2'-phenyl-9,9'-spirobi[fluorene]-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene (CID 172530124) is 11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-3,4,6,16,18-pentadeuterio-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-19-(2'-phenyl-9,9'-spirobi[fluorene]-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene.

What is the SMILES notation for 11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-3,4,6,16,18-pentadeuterio-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-19-(2'-phenyl-9,9'-spirobi[fluorene]-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene?

The canonical SMILES for 11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-3,4,6,16,18-pentadeuterio-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-19-(2'-phenyl-9,9'-spirobi[fluorene]-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene is [2H]c1c([2H])c(-n2c3c([2H])c([2H])c([2H])c([2H])c3c3c([2H])c([2H])c([2H])c([2H])c32)c([2H])c2c1B1c3c(cc(C(C)(C)C)cc3N(c3c(-c4ccccc4)cc(C(C)(C)C)cc3-c3ccccc3)c3c([2H])c(-n4c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c54)c([2H])c(-c4ccc5c(c4)-c4ccccc4C54c5ccccc5-c5ccc(-c6ccccc6)cc54)c31)N2c1c(-c2ccccc2)cc(C(C)(C)C)cc1-c1ccccc1.

What is the InChIKey of 11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-3,4,6,16,18-pentadeuterio-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-19-(2'-phenyl-9,9'-spirobi[fluorene]-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene?

The InChIKey is MDBGHLXASLNUFC-KDKRODRDSA-N. The full InChI is InChI=1S/C121H93BN4/c1-118(2,3)83-67-96(77-39-17-11-18-40-77)116(97(68-83)78-41-19-12-20-42-78)125-110-74-86(123-106-55-33-27-49-91(106)92-50-28-34-56-107(92)123)61-64-105(110)122-114-95(82-60-63-103-100(65-82)89-48-26-32-54-102(89)121(103)101-53-31-25-47-88(101)90-62-59-81(66-104(90)121)76-37-15-10-16-38-76)73-87(124-108-57-35-29-51-93(108)94-52-30-36-58-109(94)124)75-113(114)126(112-72-85(120(7,8)9)71-111(125)115(112)122)117-98(79-43-21-13-22-44-79)69-84(119(4,5)6)70-99(117)80-45-23-14-24-46-80/h10-75H,1-9H3/i27D,28D,29D,30D,33D,34D,35D,36D,49D,50D,51D,52D,55D,56D,57D,58D,61D,64D,73D,74D,75D.

What are the key properties of 11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-3,4,6,16,18-pentadeuterio-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-19-(2'-phenyl-9,9'-spirobi[fluorene]-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene?

11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-3,4,6,16,18-pentadeuterio-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-19-(2'-phenyl-9,9'-spirobi[fluorene]-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene has a molecular weight of 1635.04 g/mol, XLogP of 30.20, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-3,4,6,16,18-pentadeuterio-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-19-(2'-phenyl-9,9'-spirobi[fluorene]-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene is sourced from PubChem (CID 172530124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).