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

C50H45N3 — CID 167116406

IUPAC17-(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
SMILESCC1(C)c2ccccc2-c2c(-c3cc4c5c6c(ncc5n5c7cnc8c(c7c(c3)c45)C3CC4CC5CC8CC54C3)C3CC4CC(C3)CC6C4)cccc21
InChIInChI=1S/C50H45N3/c1-49(2)37-8-4-3-6-34(37)43-33(7-5-9-38(43)49)26-17-35-44-39(22-51-46-28-13-24-10-25(14-28)12-27(11-24)41(44)46)53-40-23-52-47-30-16-32-19-31-15-29(20-50(31,32)21-30)42(47)45(40)36(18-26)48(35)53/h3-9,17-18,22-25,27-32H,10-16,19-21H2,1-2H3
InChIKeySQNQYLUILNDWCK-UHFFFAOYSA-N
MW687.93 g/mol
LogP12.38
Rot. Bonds1

About 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

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 (PubChem CID 167116406) has the molecular formula C50H45N3 and a molecular weight of 687.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name17-(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
PubChem CID167116406
Molecular FormulaC50H45N3
Molecular Weight687.93 g/mol
Exact Mass687.36
IUPAC Name17-(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
SMILESCC1(C)c2ccccc2-c2c(-c3cc4c5c6c(ncc5n5c7cnc8c(c7c(c3)c45)C3CC4CC5CC8CC54C3)C3CC4CC(C3)CC6C4)cccc21
InChIInChI=1S/C50H45N3/c1-49(2)37-8-4-3-6-34(37)43-33(7-5-9-38(43)49)26-17-35-44-39(22-51-46-28-13-24-10-25(14-28)12-27(11-24)41(44)46)53-40-23-52-47-30-16-32-19-31-15-29(20-50(31,32)21-30)42(47)45(40)36(18-26)48(35)53/h3-9,17-18,22-25,27-32H,10-16,19-21H2,1-2H3
InChIKeySQNQYLUILNDWCK-UHFFFAOYSA-N
XLogP12.38
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.93
LogP ≤ 512.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
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
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
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
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
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
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
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-[2,4,6-tri(propan-2-yl)phenyl]-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 171402917

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)c2ccccc2-c2c(-c3cc4c5c6c(ncc5n5c7cnc8c(c7c(c3)c45)C3CC4CC5CC8CC54C3)C3CC4CC(C3)CC6C4)cccc21.
What is the InChIKey of 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?
The InChIKey is SQNQYLUILNDWCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H45N3/c1-49(2)37-8-4-3-6-34(37)43-33(7-5-9-38(43)49)26-17-35-44-39(22-51-46-28-13-24-10-25(14-28)12-27(11-24)41(44)46)53-40-23-52-47-30-16-32-19-31-15-29(20-50(31,32)21-30)42(47)45(40)36(18-26)48(35)53/h3-9,17-18,22-25,27-32H,10-16,19-21H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 687.93 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 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 is sourced from PubChem (CID 167116406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).