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

C51H45N3 — CID 171402789

IUPAC18-(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
SMILESCC1(C)c2ccccc2-c2c(-c3cc4c5c6c(ncc5n5c7cnc8c(c7c(c3)c45)C3CC4CC5CC8CC54C3)C3CC4CC5CC6CC45C3)cccc21
InChIInChI=1S/C51H45N3/c1-49(2)37-8-4-3-6-34(37)43-33(7-5-9-38(43)49)24-14-35-44-39(22-52-46-27-12-31-16-29-10-25(41(44)46)18-50(29,31)20-27)54-40-23-53-47-28-13-32-17-30-11-26(19-51(30,32)21-28)42(47)45(40)36(15-24)48(35)54/h3-9,14-15,22-23,25-32H,10-13,16-21H2,1-2H3
InChIKeyBTMAPBONXDBNRT-UHFFFAOYSA-N
MW699.94 g/mol
LogP12.38
Rot. Bonds1

About 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

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 (PubChem CID 171402789) has the molecular formula C51H45N3 and a molecular weight of 699.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name18-(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
PubChem CID171402789
Molecular FormulaC51H45N3
Molecular Weight699.94 g/mol
Exact Mass699.36
IUPAC Name18-(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
SMILESCC1(C)c2ccccc2-c2c(-c3cc4c5c6c(ncc5n5c7cnc8c(c7c(c3)c45)C3CC4CC5CC8CC54C3)C3CC4CC5CC6CC45C3)cccc21
InChIInChI=1S/C51H45N3/c1-49(2)37-8-4-3-6-34(37)43-33(7-5-9-38(43)49)24-14-35-44-39(22-52-46-27-12-31-16-29-10-25(41(44)46)18-50(29,31)20-27)54-40-23-53-47-28-13-32-17-30-11-26(19-51(30,32)21-28)42(47)45(40)36(15-24)48(35)54/h3-9,14-15,22-23,25-32H,10-13,16-21H2,1-2H3
InChIKeyBTMAPBONXDBNRT-UHFFFAOYSA-N
XLogP12.38
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.94
LogP ≤ 512.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 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 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
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
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
23-methyl-23-(2-methylphenyl)-18-(2,4,6-triphenylphenyl)-1,4,33-triazaundecacyclo[18.15.1.16,9.18,13.02,15.05,14.08,11.016,36.021,35.022,32.025,30]octatriaconta-2,4,14,16,18,20(36),21,25,27,29,32,34-dodecaene
CID 164527952
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
32,38-ditert-butyl-6-(7,7-dimethylbenzo[c]fluoren-5-yl)-19,22,25-triazatridecacyclo[25.7.6.14,22.111,15.113,17.01,28.02,26.03,23.09,21.010,18.029,34.035,40.08,41]tritetraconta-2,4,6,8(41),9,18,20,23,25,29(34),30,32,35(40),36,38-pentadecaene
CID 167116598
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
6-tert-butyl-5-methyl-10-oxa-1,4,31-triazaundecacyclo[17.14.1.122,25.124,29.02,7.08,34.09,17.011,16.020,33.021,30.024,27]hexatriaconta-2,4,6,8,11,13,15,17,19(34),20,30,32-dodecaene
CID 164527822
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
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
17-(4-phenylphenyl)-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-2,4,13,15,17,19(33),20,29,31-nonaene
CID 171402831

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)c2ccccc2-c2c(-c3cc4c5c6c(ncc5n5c7cnc8c(c7c(c3)c45)C3CC4CC5CC8CC54C3)C3CC4CC5CC6CC45C3)cccc21.
What is the InChIKey of 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?
The InChIKey is BTMAPBONXDBNRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H45N3/c1-49(2)37-8-4-3-6-34(37)43-33(7-5-9-38(43)49)24-14-35-44-39(22-52-46-27-12-31-16-29-10-25(41(44)46)18-50(29,31)20-27)54-40-23-53-47-28-13-32-17-30-11-26(19-51(30,32)21-28)42(47)45(40)36(15-24)48(35)54/h3-9,14-15,22-23,25-32H,10-13,16-21H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 699.94 g/mol, XLogP of 12.38, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171402789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).