11-tert-butyl-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(11-phenylindolo[2,3-a]carbazol-12-yl)-8,14-bis(2,4,6-triphenylphenyl)-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

C106H74BN5 — CID 176628054

About 11-tert-butyl-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(11-phenylindolo[2,3-a]carbazol-12-yl)-8,14-bis(2,4,6-triphenylphenyl)-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-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(11-phenylindolo[2,3-a]carbazol-12-yl)-8,14-bis(2,4,6-triphenylphenyl)-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 176628054) has the molecular formula C106H74BN5 and a molecular weight of 1436.65 g/mol. Its IUPAC name is 11-tert-butyl-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(11-phenylindolo[2,3-a]carbazol-12-yl)-8,14-bis(2,4,6-triphenylphenyl)-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-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(11-phenylindolo[2,3-a]carbazol-12-yl)-8,14-bis(2,4,6-triphenylphenyl)-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: 176628054
• Molecular Formula: C106H74BN5
• Molecular Weight: 1436.65 g/mol
• Exact Mass: 1435.65
• IUPAC Name: 11-tert-butyl-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(11-phenylindolo[2,3-a]carbazol-12-yl)-8,14-bis(2,4,6-triphenylphenyl)-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: [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccc2c(c1)N(c1c(-c3ccccc3)cc(-c3ccccc3)cc1-c1ccccc1)c1cc(C(C)(C)C)cc3c1B2c1ccc(-n2c4ccccc4c4ccc5c6ccccc6n(-c6ccccc6)c5c42)cc1N3c1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1
• InChI: InChI=1S/C106H74BN5/c1-106(2,3)77-65-99-101-100(66-77)112(103-89(73-41-19-8-20-42-73)63-76(70-35-13-5-14-36-70)64-90(103)74-43-21-9-22-44-74)98-68-80(110-96-54-32-28-50-84(96)86-58-57-85-83-49-27-31-53-95(83)109(104(85)105(86)110)78-45-23-10-24-46-78)56-60-92(98)107(101)91-59-55-79(108-93-51-29-25-47-81(93)82-48-26-30-52-94(82)108)67-97(91)111(99)102-87(71-37-15-6-16-38-71)61-75(69-33-11-4-12-34-69)62-88(102)72-39-17-7-18-40-72/h4-68H,1-3H3/i25D,26D,29D,30D,47D,48D,51D,52D
• InChIKey: JSBRNGXVDOZRTB-UDNYLHKLSA-N
• XLogP: 26.36
• TPSA: 21.27 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1436.65
LogP ≤ 5	26.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-tert-butyl-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(11-phenylindolo[2,3-a]carbazol-12-yl)-8,14-bis(2,4,6-triphenylphenyl)-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-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(11-phenylindolo[2,3-a]carbazol-12-yl)-8,14-bis(2,4,6-triphenylphenyl)-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 176628054) is 11-tert-butyl-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(11-phenylindolo[2,3-a]carbazol-12-yl)-8,14-bis(2,4,6-triphenylphenyl)-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-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(11-phenylindolo[2,3-a]carbazol-12-yl)-8,14-bis(2,4,6-triphenylphenyl)-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-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(11-phenylindolo[2,3-a]carbazol-12-yl)-8,14-bis(2,4,6-triphenylphenyl)-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 [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccc2c(c1)N(c1c(-c3ccccc3)cc(-c3ccccc3)cc1-c1ccccc1)c1cc(C(C)(C)C)cc3c1B2c1ccc(-n2c4ccccc4c4ccc5c6ccccc6n(-c6ccccc6)c5c42)cc1N3c1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1.

What is the InChIKey of 11-tert-butyl-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(11-phenylindolo[2,3-a]carbazol-12-yl)-8,14-bis(2,4,6-triphenylphenyl)-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 JSBRNGXVDOZRTB-UDNYLHKLSA-N. The full InChI is InChI=1S/C106H74BN5/c1-106(2,3)77-65-99-101-100(66-77)112(103-89(73-41-19-8-20-42-73)63-76(70-35-13-5-14-36-70)64-90(103)74-43-21-9-22-44-74)98-68-80(110-96-54-32-28-50-84(96)86-58-57-85-83-49-27-31-53-95(83)109(104(85)105(86)110)78-45-23-10-24-46-78)56-60-92(98)107(101)91-59-55-79(108-93-51-29-25-47-81(93)82-48-26-30-52-94(82)108)67-97(91)111(99)102-87(71-37-15-6-16-38-71)61-75(69-33-11-4-12-34-69)62-88(102)72-39-17-7-18-40-72/h4-68H,1-3H3/i25D,26D,29D,30D,47D,48D,51D,52D.

What are the key properties of 11-tert-butyl-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(11-phenylindolo[2,3-a]carbazol-12-yl)-8,14-bis(2,4,6-triphenylphenyl)-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-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(11-phenylindolo[2,3-a]carbazol-12-yl)-8,14-bis(2,4,6-triphenylphenyl)-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 1436.65 g/mol, XLogP of 26.36, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(11-phenylindolo[2,3-a]carbazol-12-yl)-8,14-bis(2,4,6-triphenylphenyl)-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 176628054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).