11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-(7,7-diphenylindeno[2,1-b]carbazol-5-yl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-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

C109H87BN4 — CID 176873764

About 11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-(7,7-diphenylindeno[2,1-b]carbazol-5-yl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-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

11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-(7,7-diphenylindeno[2,1-b]carbazol-5-yl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-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 176873764) has the molecular formula C109H87BN4 and a molecular weight of 1471.78 g/mol. Its IUPAC name is 11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-(7,7-diphenylindeno[2,1-b]carbazol-5-yl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-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: 11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-(7,7-diphenylindeno[2,1-b]carbazol-5-yl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-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: 176873764
• Molecular Formula: C109H87BN4
• Molecular Weight: 1471.78 g/mol
• Exact Mass: 1470.75
• IUPAC Name: 11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-(7,7-diphenylindeno[2,1-b]carbazol-5-yl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-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: [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccc2c(c1)N(c1c(-c3ccccc3)cc(C(C)(C)C)cc1-c1ccccc1)c1cc(C(C)(C)C)cc3c1B2c1ccc(-n2c4ccccc4c4cc5c(cc42)C(c2ccccc2)(c2ccccc2)c2ccccc2-5)cc1N3c1c(-c2ccccc2)cc(C(C)(C)C)cc1-c1ccccc1
• InChI: InChI=1S/C109H87BN4/c1-106(2,3)76-60-85(70-36-16-10-17-37-70)104(86(61-76)71-38-18-11-19-39-71)113-99-66-79(111-95-53-33-29-49-82(95)83-50-30-34-54-96(83)111)56-58-93(99)110-94-59-57-80(112-97-55-35-31-51-84(97)90-68-89-81-48-28-32-52-91(81)109(92(89)69-98(90)112,74-44-24-14-25-45-74)75-46-26-15-27-47-75)67-100(94)114(102-65-78(108(7,8)9)64-101(113)103(102)110)105-87(72-40-20-12-21-41-72)62-77(107(4,5)6)63-88(105)73-42-22-13-23-43-73/h10-69H,1-9H3/i29D,30D,33D,34D,49D,50D,53D,54D
• InChIKey: VZOSEFNXUBFJKK-JOPIXNFCSA-N
• XLogP: 26.89
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1471.78
LogP ≤ 5	26.89
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)-5-(7,7-diphenylindeno[2,1-b]carbazol-5-yl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-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 11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-(7,7-diphenylindeno[2,1-b]carbazol-5-yl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-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 176873764) is 11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-(7,7-diphenylindeno[2,1-b]carbazol-5-yl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-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 11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-(7,7-diphenylindeno[2,1-b]carbazol-5-yl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-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 11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-(7,7-diphenylindeno[2,1-b]carbazol-5-yl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-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 [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccc2c(c1)N(c1c(-c3ccccc3)cc(C(C)(C)C)cc1-c1ccccc1)c1cc(C(C)(C)C)cc3c1B2c1ccc(-n2c4ccccc4c4cc5c(cc42)C(c2ccccc2)(c2ccccc2)c2ccccc2-5)cc1N3c1c(-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)-5-(7,7-diphenylindeno[2,1-b]carbazol-5-yl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-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 VZOSEFNXUBFJKK-JOPIXNFCSA-N. The full InChI is InChI=1S/C109H87BN4/c1-106(2,3)76-60-85(70-36-16-10-17-37-70)104(86(61-76)71-38-18-11-19-39-71)113-99-66-79(111-95-53-33-29-49-82(95)83-50-30-34-54-96(83)111)56-58-93(99)110-94-59-57-80(112-97-55-35-31-51-84(97)90-68-89-81-48-28-32-52-91(81)109(92(89)69-98(90)112,74-44-24-14-25-45-74)75-46-26-15-27-47-75)67-100(94)114(102-65-78(108(7,8)9)64-101(113)103(102)110)105-87(72-40-20-12-21-41-72)62-77(107(4,5)6)63-88(105)73-42-22-13-23-43-73/h10-69H,1-9H3/i29D,30D,33D,34D,49D,50D,53D,54D.

What are the key properties of 11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-(7,7-diphenylindeno[2,1-b]carbazol-5-yl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-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?

11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-(7,7-diphenylindeno[2,1-b]carbazol-5-yl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-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 1471.78 g/mol, XLogP of 26.89, 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)-5-(7,7-diphenylindeno[2,1-b]carbazol-5-yl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-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 176873764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).