12,22-bis(3,6-ditert-butylcarbazol-9-yl)-9,25-bis(2,6-diphenylphenyl)-1,9,25-triaza-2,32-diboranonacyclo[17.13.1.12,10.120,24.03,8.015,33.026,31.014,35.032,34]pentatriaconta-3,5,7,10,12,14(35),15(33),16,18,20(34),21,23,26,28,30-pentadecaene

C106H89B2N5 — CID 168840491

About 12,22-bis(3,6-ditert-butylcarbazol-9-yl)-9,25-bis(2,6-diphenylphenyl)-1,9,25-triaza-2,32-diboranonacyclo[17.13.1.12,10.120,24.03,8.015,33.026,31.014,35.032,34]pentatriaconta-3,5,7,10,12,14(35),15(33),16,18,20(34),21,23,26,28,30-pentadecaene

12,22-bis(3,6-ditert-butylcarbazol-9-yl)-9,25-bis(2,6-diphenylphenyl)-1,9,25-triaza-2,32-diboranonacyclo[17.13.1.12,10.120,24.03,8.015,33.026,31.014,35.032,34]pentatriaconta-3,5,7,10,12,14(35),15(33),16,18,20(34),21,23,26,28,30-pentadecaene (PubChem CID 168840491) has the molecular formula C106H89B2N5 and a molecular weight of 1454.54 g/mol. Its IUPAC name is 12,22-bis(3,6-ditert-butylcarbazol-9-yl)-9,25-bis(2,6-diphenylphenyl)-1,9,25-triaza-2,32-diboranonacyclo[17.13.1.12,10.120,24.03,8.015,33.026,31.014,35.032,34]pentatriaconta-3,5,7,10,12,14(35),15(33),16,18,20(34),21,23,26,28,30-pentadecaene.

Molecular Properties

• Compound Name: 12,22-bis(3,6-ditert-butylcarbazol-9-yl)-9,25-bis(2,6-diphenylphenyl)-1,9,25-triaza-2,32-diboranonacyclo[17.13.1.12,10.120,24.03,8.015,33.026,31.014,35.032,34]pentatriaconta-3,5,7,10,12,14(35),15(33),16,18,20(34),21,23,26,28,30-pentadecaene
• PubChem CID: 168840491
• Molecular Formula: C106H89B2N5
• Molecular Weight: 1454.54 g/mol
• Exact Mass: 1453.73
• IUPAC Name: 12,22-bis(3,6-ditert-butylcarbazol-9-yl)-9,25-bis(2,6-diphenylphenyl)-1,9,25-triaza-2,32-diboranonacyclo[17.13.1.12,10.120,24.03,8.015,33.026,31.014,35.032,34]pentatriaconta-3,5,7,10,12,14(35),15(33),16,18,20(34),21,23,26,28,30-pentadecaene
• SMILES: CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc2c3c(c1)N(c1c(-c4ccccc4)cccc1-c1ccccc1)c1ccccc1B3N1B3c4ccccc4N(c4c(-c5ccccc5)cccc4-c4ccccc4)c4cc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)cc(c43)-c3cccc-2c31
• InChI: InChI=1S/C106H89B2N5/c1-103(2,3)70-50-54-90-82(58-70)83-59-71(104(4,5)6)51-55-91(83)109(90)74-62-86-80-44-31-45-81-87-63-75(110-92-56-52-72(105(7,8)9)60-84(92)85-61-73(106(10,11)12)53-57-93(85)110)65-97-99(87)108(89-47-26-28-49-95(89)112(97)101-78(68-36-21-15-22-37-68)42-30-43-79(101)69-38-23-16-24-39-69)113(102(80)81)107-88-46-25-27-48-94(88)111(96(64-74)98(86)107)100-76(66-32-17-13-18-33-66)40-29-41-77(100)67-34-19-14-20-35-67/h13-65H,1-12H3
• InChIKey: BPUSZUVKOXQYTE-UHFFFAOYSA-N
• XLogP: 25.68
• TPSA: 19.58 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1454.54
LogP ≤ 5	25.68
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 12,22-bis(3,6-ditert-butylcarbazol-9-yl)-9,25-bis(2,6-diphenylphenyl)-1,9,25-triaza-2,32-diboranonacyclo[17.13.1.12,10.120,24.03,8.015,33.026,31.014,35.032,34]pentatriaconta-3,5,7,10,12,14(35),15(33),16,18,20(34),21,23,26,28,30-pentadecaene?

The IUPAC name of 12,22-bis(3,6-ditert-butylcarbazol-9-yl)-9,25-bis(2,6-diphenylphenyl)-1,9,25-triaza-2,32-diboranonacyclo[17.13.1.12,10.120,24.03,8.015,33.026,31.014,35.032,34]pentatriaconta-3,5,7,10,12,14(35),15(33),16,18,20(34),21,23,26,28,30-pentadecaene (CID 168840491) is 12,22-bis(3,6-ditert-butylcarbazol-9-yl)-9,25-bis(2,6-diphenylphenyl)-1,9,25-triaza-2,32-diboranonacyclo[17.13.1.12,10.120,24.03,8.015,33.026,31.014,35.032,34]pentatriaconta-3,5,7,10,12,14(35),15(33),16,18,20(34),21,23,26,28,30-pentadecaene.

What is the SMILES notation for 12,22-bis(3,6-ditert-butylcarbazol-9-yl)-9,25-bis(2,6-diphenylphenyl)-1,9,25-triaza-2,32-diboranonacyclo[17.13.1.12,10.120,24.03,8.015,33.026,31.014,35.032,34]pentatriaconta-3,5,7,10,12,14(35),15(33),16,18,20(34),21,23,26,28,30-pentadecaene?

The canonical SMILES for 12,22-bis(3,6-ditert-butylcarbazol-9-yl)-9,25-bis(2,6-diphenylphenyl)-1,9,25-triaza-2,32-diboranonacyclo[17.13.1.12,10.120,24.03,8.015,33.026,31.014,35.032,34]pentatriaconta-3,5,7,10,12,14(35),15(33),16,18,20(34),21,23,26,28,30-pentadecaene is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc2c3c(c1)N(c1c(-c4ccccc4)cccc1-c1ccccc1)c1ccccc1B3N1B3c4ccccc4N(c4c(-c5ccccc5)cccc4-c4ccccc4)c4cc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)cc(c43)-c3cccc-2c31.

What is the InChIKey of 12,22-bis(3,6-ditert-butylcarbazol-9-yl)-9,25-bis(2,6-diphenylphenyl)-1,9,25-triaza-2,32-diboranonacyclo[17.13.1.12,10.120,24.03,8.015,33.026,31.014,35.032,34]pentatriaconta-3,5,7,10,12,14(35),15(33),16,18,20(34),21,23,26,28,30-pentadecaene?

The InChIKey is BPUSZUVKOXQYTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C106H89B2N5/c1-103(2,3)70-50-54-90-82(58-70)83-59-71(104(4,5)6)51-55-91(83)109(90)74-62-86-80-44-31-45-81-87-63-75(110-92-56-52-72(105(7,8)9)60-84(92)85-61-73(106(10,11)12)53-57-93(85)110)65-97-99(87)108(89-47-26-28-49-95(89)112(97)101-78(68-36-21-15-22-37-68)42-30-43-79(101)69-38-23-16-24-39-69)113(102(80)81)107-88-46-25-27-48-94(88)111(96(64-74)98(86)107)100-76(66-32-17-13-18-33-66)40-29-41-77(100)67-34-19-14-20-35-67/h13-65H,1-12H3.

What are the key properties of 12,22-bis(3,6-ditert-butylcarbazol-9-yl)-9,25-bis(2,6-diphenylphenyl)-1,9,25-triaza-2,32-diboranonacyclo[17.13.1.12,10.120,24.03,8.015,33.026,31.014,35.032,34]pentatriaconta-3,5,7,10,12,14(35),15(33),16,18,20(34),21,23,26,28,30-pentadecaene?

12,22-bis(3,6-ditert-butylcarbazol-9-yl)-9,25-bis(2,6-diphenylphenyl)-1,9,25-triaza-2,32-diboranonacyclo[17.13.1.12,10.120,24.03,8.015,33.026,31.014,35.032,34]pentatriaconta-3,5,7,10,12,14(35),15(33),16,18,20(34),21,23,26,28,30-pentadecaene has a molecular weight of 1454.54 g/mol, XLogP of 25.68, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 12,22-bis(3,6-ditert-butylcarbazol-9-yl)-9,25-bis(2,6-diphenylphenyl)-1,9,25-triaza-2,32-diboranonacyclo[17.13.1.12,10.120,24.03,8.015,33.026,31.014,35.032,34]pentatriaconta-3,5,7,10,12,14(35),15(33),16,18,20(34),21,23,26,28,30-pentadecaene is sourced from PubChem (CID 168840491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).