8-[1-(4-tert-butylphenyl)-3-phenyldibenzofuran-2-yl]-4,17-bis(3,5-ditert-butylphenyl)-14-(1,3-diphenyldibenzofuran-2-yl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

C111H97N3O2 — CID 171607372

About 8-[1-(4-tert-butylphenyl)-3-phenyldibenzofuran-2-yl]-4,17-bis(3,5-ditert-butylphenyl)-14-(1,3-diphenyldibenzofuran-2-yl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

8-[1-(4-tert-butylphenyl)-3-phenyldibenzofuran-2-yl]-4,17-bis(3,5-ditert-butylphenyl)-14-(1,3-diphenyldibenzofuran-2-yl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diazapentacyclo[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 171607372) has the molecular formula C111H97N3O2 and a molecular weight of 1513.06 g/mol. Its IUPAC name is 8-[1-(4-tert-butylphenyl)-3-phenyldibenzofuran-2-yl]-4,17-bis(3,5-ditert-butylphenyl)-14-(1,3-diphenyldibenzofuran-2-yl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diazapentacyclo[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: 8-[1-(4-tert-butylphenyl)-3-phenyldibenzofuran-2-yl]-4,17-bis(3,5-ditert-butylphenyl)-14-(1,3-diphenyldibenzofuran-2-yl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diazapentacyclo[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: 171607372
• Molecular Formula: C111H97N3O2
• Molecular Weight: 1513.06 g/mol
• Exact Mass: 1511.81
• IUPAC Name: 8-[1-(4-tert-butylphenyl)-3-phenyldibenzofuran-2-yl]-4,17-bis(3,5-ditert-butylphenyl)-14-(1,3-diphenyldibenzofuran-2-yl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diazapentacyclo[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-c1cc2c3c(c1)N(c1c(-c4ccccc4)cc4oc5ccccc5c4c1-c1ccccc1)c1cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)ccc1C3c1cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)ccc1N2c1c(-c2ccccc2)cc2oc3ccccc3c2c1-c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C111H97N3O2/c1-107(2,3)75-51-47-70(48-52-75)100-103-85-42-28-32-46-96(85)116-98(103)65-86(67-33-19-16-20-34-67)105(100)113-91-54-50-71(73-55-76(108(4,5)6)61-77(56-73)109(7,8)9)59-88(91)101-83-53-49-72(74-57-78(110(10,11)12)62-79(58-74)111(13,14)15)60-92(83)114(94-64-80(63-93(113)104(94)101)112-89-43-29-25-39-81(89)82-40-26-30-44-90(82)112)106-87(68-35-21-17-22-36-68)66-97-102(84-41-27-31-45-95(84)115-97)99(106)69-37-23-18-24-38-69/h16-66,101H,1-15H3/i25D,26D,29D,30D,39D,40D,43D,44D
• InChIKey: VGRCZNJGQZHUJM-UVUOXDSGSA-N
• XLogP: 31.82
• TPSA: 37.69 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1513.06
LogP ≤ 5	31.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 8-[1-(4-tert-butylphenyl)-3-phenyldibenzofuran-2-yl]-4,17-bis(3,5-ditert-butylphenyl)-14-(1,3-diphenyldibenzofuran-2-yl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diazapentacyclo[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 8-[1-(4-tert-butylphenyl)-3-phenyldibenzofuran-2-yl]-4,17-bis(3,5-ditert-butylphenyl)-14-(1,3-diphenyldibenzofuran-2-yl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (CID 171607372) is 8-[1-(4-tert-butylphenyl)-3-phenyldibenzofuran-2-yl]-4,17-bis(3,5-ditert-butylphenyl)-14-(1,3-diphenyldibenzofuran-2-yl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diazapentacyclo[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 8-[1-(4-tert-butylphenyl)-3-phenyldibenzofuran-2-yl]-4,17-bis(3,5-ditert-butylphenyl)-14-(1,3-diphenyldibenzofuran-2-yl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diazapentacyclo[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 8-[1-(4-tert-butylphenyl)-3-phenyldibenzofuran-2-yl]-4,17-bis(3,5-ditert-butylphenyl)-14-(1,3-diphenyldibenzofuran-2-yl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diazapentacyclo[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-c1cc2c3c(c1)N(c1c(-c4ccccc4)cc4oc5ccccc5c4c1-c1ccccc1)c1cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)ccc1C3c1cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)ccc1N2c1c(-c2ccccc2)cc2oc3ccccc3c2c1-c1ccc(C(C)(C)C)cc1.

What is the InChIKey of 8-[1-(4-tert-butylphenyl)-3-phenyldibenzofuran-2-yl]-4,17-bis(3,5-ditert-butylphenyl)-14-(1,3-diphenyldibenzofuran-2-yl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diazapentacyclo[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 VGRCZNJGQZHUJM-UVUOXDSGSA-N. The full InChI is InChI=1S/C111H97N3O2/c1-107(2,3)75-51-47-70(48-52-75)100-103-85-42-28-32-46-96(85)116-98(103)65-86(67-33-19-16-20-34-67)105(100)113-91-54-50-71(73-55-76(108(4,5)6)61-77(56-73)109(7,8)9)59-88(91)101-83-53-49-72(74-57-78(110(10,11)12)62-79(58-74)111(13,14)15)60-92(83)114(94-64-80(63-93(113)104(94)101)112-89-43-29-25-39-81(89)82-40-26-30-44-90(82)112)106-87(68-35-21-17-22-36-68)66-97-102(84-41-27-31-45-95(84)115-97)99(106)69-37-23-18-24-38-69/h16-66,101H,1-15H3/i25D,26D,29D,30D,39D,40D,43D,44D.

What are the key properties of 8-[1-(4-tert-butylphenyl)-3-phenyldibenzofuran-2-yl]-4,17-bis(3,5-ditert-butylphenyl)-14-(1,3-diphenyldibenzofuran-2-yl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

8-[1-(4-tert-butylphenyl)-3-phenyldibenzofuran-2-yl]-4,17-bis(3,5-ditert-butylphenyl)-14-(1,3-diphenyldibenzofuran-2-yl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diazapentacyclo[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 1513.06 g/mol, XLogP of 31.82, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[1-(4-tert-butylphenyl)-3-phenyldibenzofuran-2-yl]-4,17-bis(3,5-ditert-butylphenyl)-14-(1,3-diphenyldibenzofuran-2-yl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diazapentacyclo[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 171607372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).