16-(9,9'-spirobi[fluorene]-4'-yl)-18-tetraphenylen-1-yl-1,4,31-triazadodecacyclo[17.14.1.16,10.18,12.122,25.124,29.02,14.05,13.015,34.020,33.021,30.024,27]octatriaconta-2,4,13,15,17,19(34),20,30,32-nonaene

C84H61N3 — CID 167116312

IUPAC16-(9,9'-spirobi[fluorene]-4'-yl)-18-tetraphenylen-1-yl-1,4,31-triazadodecacyclo[17.14.1.16,10.18,12.122,25.124,29.02,14.05,13.015,34.020,33.021,30.024,27]octatriaconta-2,4,13,15,17,19(34),20,30,32-nonaene
SMILESc1ccc2c(c1)-c1ccccc1-c1cccc(-c3cc(-c4cccc5c4-c4ccccc4C54c5ccccc5-c5ccccc54)c4c5c6c(ncc5n5c7cnc8c(c7c3c45)C3CC4CC5CC8CC54C3)C3CC4CC(C3)CC6C4)c1-c1ccccc1-2
InChIInChI=1S/C84H61N3/c1-2-16-53-52(15-1)54-17-3-4-18-56(54)60-24-13-25-61(74(60)59-22-6-5-19-55(53)59)64-39-65(62-26-14-30-69-75(62)63-23-9-12-29-68(63)84(69)66-27-10-7-20-57(66)58-21-8-11-28-67(58)84)77-78-70(42-85-80-47-34-44-31-45(35-47)33-46(32-44)72(78)80)87-71-43-86-81-49-37-51-38-50-36-48(40-83(50,51)41-49)73(81)79(71)76(64)82(77)87/h1-30,39,42-51H,31-38,40-41H2/b54-52-,55-53-,60-56-,74-59+
InChIKeyCADWRFFDAFXPGA-YVGKOEJASA-N
MW1112.43 g/mol
LogP21.07
Rot. Bonds2

About 16-(9,9'-spirobi[fluorene]-4'-yl)-18-tetraphenylen-1-yl-1,4,31-triazadodecacyclo[17.14.1.16,10.18,12.122,25.124,29.02,14.05,13.015,34.020,33.021,30.024,27]octatriaconta-2,4,13,15,17,19(34),20,30,32-nonaene

16-(9,9'-spirobi[fluorene]-4'-yl)-18-tetraphenylen-1-yl-1,4,31-triazadodecacyclo[17.14.1.16,10.18,12.122,25.124,29.02,14.05,13.015,34.020,33.021,30.024,27]octatriaconta-2,4,13,15,17,19(34),20,30,32-nonaene (PubChem CID 167116312) has the molecular formula C84H61N3 and a molecular weight of 1112.43 g/mol. Its IUPAC name is 16-(9,9'-spirobi[fluorene]-4'-yl)-18-tetraphenylen-1-yl-1,4,31-triazadodecacyclo[17.14.1.16,10.18,12.122,25.124,29.02,14.05,13.015,34.020,33.021,30.024,27]octatriaconta-2,4,13,15,17,19(34),20,30,32-nonaene.

Molecular Properties

Compound Name16-(9,9'-spirobi[fluorene]-4'-yl)-18-tetraphenylen-1-yl-1,4,31-triazadodecacyclo[17.14.1.16,10.18,12.122,25.124,29.02,14.05,13.015,34.020,33.021,30.024,27]octatriaconta-2,4,13,15,17,19(34),20,30,32-nonaene
PubChem CID167116312
Molecular FormulaC84H61N3
Molecular Weight1112.43 g/mol
Exact Mass1111.49
IUPAC Name16-(9,9'-spirobi[fluorene]-4'-yl)-18-tetraphenylen-1-yl-1,4,31-triazadodecacyclo[17.14.1.16,10.18,12.122,25.124,29.02,14.05,13.015,34.020,33.021,30.024,27]octatriaconta-2,4,13,15,17,19(34),20,30,32-nonaene
SMILESc1ccc2c(c1)-c1ccccc1-c1cccc(-c3cc(-c4cccc5c4-c4ccccc4C54c5ccccc5-c5ccccc54)c4c5c6c(ncc5n5c7cnc8c(c7c3c45)C3CC4CC5CC8CC54C3)C3CC4CC(C3)CC6C4)c1-c1ccccc1-2
InChIInChI=1S/C84H61N3/c1-2-16-53-52(15-1)54-17-3-4-18-56(54)60-24-13-25-61(74(60)59-22-6-5-19-55(53)59)64-39-65(62-26-14-30-69-75(62)63-23-9-12-29-68(63)84(69)66-27-10-7-20-57(66)58-21-8-11-28-67(58)84)77-78-70(42-85-80-47-34-44-31-45(35-47)33-46(32-44)72(78)80)87-71-43-86-81-49-37-51-38-50-36-48(40-83(50,51)41-49)73(81)79(71)76(64)82(77)87/h1-30,39,42-51H,31-38,40-41H2/b54-52-,55-53-,60-56-,74-59+
InChIKeyCADWRFFDAFXPGA-YVGKOEJASA-N
XLogP21.07
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001112.43
LogP ≤ 521.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 16-(9,9'-spirobi[fluorene]-4'-yl)-18-tetraphenylen-1-yl-1,4,31-triazadodecacyclo[17.14.1.16,10.18,12.122,25.124,29.02,14.05,13.015,34.020,33.021,30.024,27]octatriaconta-2,4,13,15,17,19(34),20,30,32-nonaene with MolForge

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Related Compounds

17-(9,9-dimethylfluoren-4-yl)-1,4,31-triazadodecacyclo[17.14.1.16,10.18,12.122,25.124,29.02,14.05,13.015,34.020,33.021,30.024,27]octatriaconta-2,4,13,15(34),16,18,20,30,32-nonaene
CID 167116406
17,17-dimethyl-1,4,39-triazatetradecacyclo[25.14.1.16,10.18,12.130,33.132,37.02,14.05,13.015,42.016,25.018,23.028,41.029,38.032,35]hexatetraconta-2,4,13,15(42),16(25),18,20,22,26,28,38,40-dodecaen-24-one
CID 167116413
spiro[23,26,29-triazatridecacyclo[24.13.1.115,19.117,21.131,35.133,37.02,10.04,9.012,40.013,25.014,22.027,39.030,38]tetratetraconta-1(40),2(10),4,6,8,11,13,22,24,27,29,38-dodecaene-3,9'-fluorene]
CID 171402784
18-(9,9-dimethylfluoren-4-yl)-1,4,32-triazatridecacyclo[18.14.1.16,9.18,13.123,26.125,30.02,15.05,14.08,11.016,35.021,34.022,31.025,28]nonatriaconta-2,4,14,16,18,20(35),21,31,33-nonaene
CID 171402789
16,18-di(dibenzofuran-1-yl)-1,4,30-triazaundecacyclo[17.13.1.16,10.18,12.122,26.124,28.02,14.05,13.015,33.020,32.021,29]heptatriaconta-2,4,13,15(33),16,18,20,29,31-nonaene
CID 171402800
17-(2,6-dimethylphenyl)-1,4,31-triazadodecacyclo[17.14.1.16,10.18,12.122,25.124,29.02,14.05,13.015,34.020,33.021,30.024,27]octatriaconta-2,4,13,15(34),16,18,20,30,32-nonaene
CID 167116470
24-oxa-1,4,39-triazatetradecacyclo[25.14.1.16,10.18,12.130,33.132,37.02,14.05,13.015,42.016,25.018,23.028,41.029,38.032,35]hexatetraconta-2,4,13,15(42),16(25),18,20,22,26,28,38,40-dodecaen-17-one
CID 167116489
36,46-diphenyl-13,16,19,36,46-pentazahexadecacyclo[28.17.1.14,7.16,11.121,25.123,27.02,15.03,12.06,9.016,48.017,29.020,28.032,47.033,45.035,43.037,42]dopentaconta-1(47),2,12,14,17,19,28,30(48),31,33(45),34,37,39,41,43-pentadecaene
CID 164528180
23,26,29-triazatridecacyclo[24.13.1.115,19.117,21.131,35.133,37.02,10.03,8.012,40.013,25.014,22.027,39.030,38]tetratetraconta-1(40),2(10),3,5,7,11,13,22,24,27,29,38-dodecaen-9-one
CID 171402684
1,4,40-triazapentadecacyclo[26.14.1.16,9.18,13.131,34.133,38.02,15.05,14.08,11.016,43.017,26.020,25.029,42.030,39.033,36]heptatetraconta-2,4,14,16(43),17(26),20,22,24,27,29,39,41-dodecaene
CID 167116400
38-tert-butyl-34,34,35,35,41,41,42,42-octamethyl-14,17,20-triazahexadecacyclo[34.6.2.12,32.15,8.17,12.122,25.124,29.03,16.04,13.07,10.018,31.021,30.024,27.033,43.040,44.017,45]nonatetraconta-1,3,13,15,18,20,30,32(45),33(43),36,38,40(44)-dodecaene
CID 171403021
31,31-dimethyl-12,15,18-triazatetradecacyclo[27.13.1.14,8.16,10.120,24.122,26.132,36.02,14.03,11.015,43.016,28.019,27.030,41.040,44]octatetraconta-1(42),2,11,13,16,18,27,29(43),30(41),32,34,36(44),37,39-tetradecaene
CID 171402792

Frequently Asked Questions

What is the IUPAC name of 16-(9,9'-spirobi[fluorene]-4'-yl)-18-tetraphenylen-1-yl-1,4,31-triazadodecacyclo[17.14.1.16,10.18,12.122,25.124,29.02,14.05,13.015,34.020,33.021,30.024,27]octatriaconta-2,4,13,15,17,19(34),20,30,32-nonaene?
The IUPAC name of 16-(9,9'-spirobi[fluorene]-4'-yl)-18-tetraphenylen-1-yl-1,4,31-triazadodecacyclo[17.14.1.16,10.18,12.122,25.124,29.02,14.05,13.015,34.020,33.021,30.024,27]octatriaconta-2,4,13,15,17,19(34),20,30,32-nonaene (CID 167116312) is 16-(9,9'-spirobi[fluorene]-4'-yl)-18-tetraphenylen-1-yl-1,4,31-triazadodecacyclo[17.14.1.16,10.18,12.122,25.124,29.02,14.05,13.015,34.020,33.021,30.024,27]octatriaconta-2,4,13,15,17,19(34),20,30,32-nonaene.
What is the SMILES notation for 16-(9,9'-spirobi[fluorene]-4'-yl)-18-tetraphenylen-1-yl-1,4,31-triazadodecacyclo[17.14.1.16,10.18,12.122,25.124,29.02,14.05,13.015,34.020,33.021,30.024,27]octatriaconta-2,4,13,15,17,19(34),20,30,32-nonaene?
The canonical SMILES for 16-(9,9'-spirobi[fluorene]-4'-yl)-18-tetraphenylen-1-yl-1,4,31-triazadodecacyclo[17.14.1.16,10.18,12.122,25.124,29.02,14.05,13.015,34.020,33.021,30.024,27]octatriaconta-2,4,13,15,17,19(34),20,30,32-nonaene is c1ccc2c(c1)-c1ccccc1-c1cccc(-c3cc(-c4cccc5c4-c4ccccc4C54c5ccccc5-c5ccccc54)c4c5c6c(ncc5n5c7cnc8c(c7c3c45)C3CC4CC5CC8CC54C3)C3CC4CC(C3)CC6C4)c1-c1ccccc1-2.
What is the InChIKey of 16-(9,9'-spirobi[fluorene]-4'-yl)-18-tetraphenylen-1-yl-1,4,31-triazadodecacyclo[17.14.1.16,10.18,12.122,25.124,29.02,14.05,13.015,34.020,33.021,30.024,27]octatriaconta-2,4,13,15,17,19(34),20,30,32-nonaene?
The InChIKey is CADWRFFDAFXPGA-YVGKOEJASA-N. The full InChI is InChI=1S/C84H61N3/c1-2-16-53-52(15-1)54-17-3-4-18-56(54)60-24-13-25-61(74(60)59-22-6-5-19-55(53)59)64-39-65(62-26-14-30-69-75(62)63-23-9-12-29-68(63)84(69)66-27-10-7-20-57(66)58-21-8-11-28-67(58)84)77-78-70(42-85-80-47-34-44-31-45(35-47)33-46(32-44)72(78)80)87-71-43-86-81-49-37-51-38-50-36-48(40-83(50,51)41-49)73(81)79(71)76(64)82(77)87/h1-30,39,42-51H,31-38,40-41H2/b54-52-,55-53-,60-56-,74-59+.
What are the key properties of 16-(9,9'-spirobi[fluorene]-4'-yl)-18-tetraphenylen-1-yl-1,4,31-triazadodecacyclo[17.14.1.16,10.18,12.122,25.124,29.02,14.05,13.015,34.020,33.021,30.024,27]octatriaconta-2,4,13,15,17,19(34),20,30,32-nonaene?
16-(9,9'-spirobi[fluorene]-4'-yl)-18-tetraphenylen-1-yl-1,4,31-triazadodecacyclo[17.14.1.16,10.18,12.122,25.124,29.02,14.05,13.015,34.020,33.021,30.024,27]octatriaconta-2,4,13,15,17,19(34),20,30,32-nonaene has a molecular weight of 1112.43 g/mol, XLogP of 21.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(9,9'-spirobi[fluorene]-4'-yl)-18-tetraphenylen-1-yl-1,4,31-triazadodecacyclo[17.14.1.16,10.18,12.122,25.124,29.02,14.05,13.015,34.020,33.021,30.024,27]octatriaconta-2,4,13,15,17,19(34),20,30,32-nonaene is sourced from PubChem (CID 167116312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).