8-fluoro-5,5-dimethyl-25,32-diphenylundecacyclo[19.17.2.12,13.04,12.06,11.018,39.022,35.024,33.026,31.036,40.017,41]hentetraconta-1(38),2,4(12),6(11),7,9,13,15,17(41),18(39),19,21(40),22,24,26,28,30,32,34,36-icosaene

C55H33F — CID 89417293

IUPAC8-fluoro-5,5-dimethyl-25,32-diphenylundecacyclo[19.17.2.12,13.04,12.06,11.018,39.022,35.024,33.026,31.036,40.017,41]hentetraconta-1(38),2,4(12),6(11),7,9,13,15,17(41),18(39),19,21(40),22,24,26,28,30,32,34,36-icosaene
SMILESCC1(C)c2cc(F)ccc2-c2c1cc1c3ccc4c5c(ccc(c6cccc2c61)c53)-c1cc2c(-c3ccccc3)c3ccccc3c(-c3ccccc3)c2cc1-4
InChIInChI=1S/C55H33F/c1-55(2)47-26-32(56)20-21-40(47)52-41-19-11-18-35-36-22-23-37-42-27-44-45(28-43(42)38-24-25-39(53(36)54(37)38)46(51(35)41)29-48(52)55)50(31-14-7-4-8-15-31)34-17-10-9-16-33(34)49(44)30-12-5-3-6-13-30/h3-29H,1-2H3
InChIKeyNIBVWIOTAFTWPG-UHFFFAOYSA-N
MW712.87 g/mol
LogP15.47
Rot. Bonds2

About 8-fluoro-5,5-dimethyl-25,32-diphenylundecacyclo[19.17.2.12,13.04,12.06,11.018,39.022,35.024,33.026,31.036,40.017,41]hentetraconta-1(38),2,4(12),6(11),7,9,13,15,17(41),18(39),19,21(40),22,24,26,28,30,32,34,36-icosaene

8-fluoro-5,5-dimethyl-25,32-diphenylundecacyclo[19.17.2.12,13.04,12.06,11.018,39.022,35.024,33.026,31.036,40.017,41]hentetraconta-1(38),2,4(12),6(11),7,9,13,15,17(41),18(39),19,21(40),22,24,26,28,30,32,34,36-icosaene (PubChem CID 89417293) has the molecular formula C55H33F and a molecular weight of 712.87 g/mol. Its IUPAC name is 8-fluoro-5,5-dimethyl-25,32-diphenylundecacyclo[19.17.2.12,13.04,12.06,11.018,39.022,35.024,33.026,31.036,40.017,41]hentetraconta-1(38),2,4(12),6(11),7,9,13,15,17(41),18(39),19,21(40),22,24,26,28,30,32,34,36-icosaene.

Molecular Properties

Compound Name8-fluoro-5,5-dimethyl-25,32-diphenylundecacyclo[19.17.2.12,13.04,12.06,11.018,39.022,35.024,33.026,31.036,40.017,41]hentetraconta-1(38),2,4(12),6(11),7,9,13,15,17(41),18(39),19,21(40),22,24,26,28,30,32,34,36-icosaene
PubChem CID89417293
Molecular FormulaC55H33F
Molecular Weight712.87 g/mol
Exact Mass712.26
IUPAC Name8-fluoro-5,5-dimethyl-25,32-diphenylundecacyclo[19.17.2.12,13.04,12.06,11.018,39.022,35.024,33.026,31.036,40.017,41]hentetraconta-1(38),2,4(12),6(11),7,9,13,15,17(41),18(39),19,21(40),22,24,26,28,30,32,34,36-icosaene
SMILESCC1(C)c2cc(F)ccc2-c2c1cc1c3ccc4c5c(ccc(c6cccc2c61)c53)-c1cc2c(-c3ccccc3)c3ccccc3c(-c3ccccc3)c2cc1-4
InChIInChI=1S/C55H33F/c1-55(2)47-26-32(56)20-21-40(47)52-41-19-11-18-35-36-22-23-37-42-27-44-45(28-43(42)38-24-25-39(53(36)54(37)38)46(51(35)41)29-48(52)55)50(31-14-7-4-8-15-31)34-17-10-9-16-33(34)49(44)30-12-5-3-6-13-30/h3-29H,1-2H3
InChIKeyNIBVWIOTAFTWPG-UHFFFAOYSA-N
XLogP15.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.87
LogP ≤ 515.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 8-fluoro-5,5-dimethyl-25,32-diphenylundecacyclo[19.17.2.12,13.04,12.06,11.018,39.022,35.024,33.026,31.036,40.017,41]hentetraconta-1(38),2,4(12),6(11),7,9,13,15,17(41),18(39),19,21(40),22,24,26,28,30,32,34,36-icosaene with MolForge

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Related Compounds

8-(3,5-difluorophenyl)-25,32-bis(4-fluorophenyl)-5,5-dimethylundecacyclo[19.17.2.12,13.04,12.06,11.018,39.022,35.024,33.026,31.036,40.017,41]hentetraconta-1(38),2,4(12),6(11),7,9,13,15,17(41),18(39),19,21(40),22,24,26,28,30,32,34,36-icosaene
CID 89417297
8-tert-butyl-25,32-bis(3,5-difluorophenyl)-5,5-dimethylundecacyclo[19.17.2.12,13.04,12.06,11.018,39.022,35.024,33.026,31.036,40.017,41]hentetraconta-1(38),2,4(12),6(11),7,9,13,15,17(41),18(39),19,21(40),22,24,26,28,30,32,34,36-icosaene;8-tert-butyl-25,32-bis(4-fluorophenyl)-5,5-dimethyl-20,37-di(propan-2-yl)undecacyclo[19.17.2.12,13.04,12.06,11.018,39.022,35.024,33.026,31.036,40.017,41]hentetraconta-1(38),2,4(12),6(11),7,9,13,15,17(41),18,20,22,24,26,28,30,32,34,36,39-icosaene;5,5-difluoro-25,32-bis(4-fluorophenyl)undecacyclo[19.17.2.12,13.04,12.06,11.018,39.022,35.024,33.026,31.036,40.017,41]hentetraconta-1(38),2,4(12),6,8,10,13,15,17(41),18(39),19,21(40),22,24,26,28,30,32,34,36-icosaene;8-fluoro-25,32-bis(4-fluorophenyl)-5,5-dimethylundecacyclo[19.17.2.12,13.04,12.06,11.018,39.022,35.024,33.026,31.036,40.017,41]hentetraconta-1(38),2,4(12),6(11),7,9,13,15,17(41),18(39),19,21(40),22,24,26,28,30,32,34,36-icosaene;8-fluoro-5,5-dimethyl-25,32-diphenylundecacyclo[19.17.2.12,13.04,12.06,11.018,39.022,35.024,33.026,31.036,40.017,41]hentetraconta-1(38),2,4(12),6(11),7,9,13,15,17(41),18(39),19,21(40),22,24,26,28,30,32,34,36-icosaene
CID 159658353
25',32'-bis(4-fluorophenyl)spiro[fluorene-9,5'-undecacyclo[19.17.2.12,13.04,12.06,11.018,39.022,35.024,33.026,31.036,40.017,41]hentetraconta-1(38),2,4(12),6,8,10,13,15,17(41),18(39),19,21(40),22,24,26,28,30,32,34,36-icosaene]
CID 89417299
5,5-dimethyl-8,25,32-triphenyl-20,37-di(propan-2-yl)undecacyclo[19.17.2.12,13.04,12.06,11.018,39.022,35.024,33.026,31.036,40.017,41]hentetraconta-1(38),2,4(12),6(11),7,9,13,15,17(41),18,20,22,24,26,28,30,32,34,36,39-icosaene
CID 123302910
8-tert-butyl-25,32-bis(4-fluorophenyl)-5,5-dimethyl-20,37-di(propan-2-yl)undecacyclo[19.17.2.12,13.04,12.06,11.018,39.022,35.024,33.026,31.036,40.017,41]hentetraconta-1(38),2,4(12),6(11),7,9,13,15,17(41),18,20,22,24,26,28,30,32,34,36,39-icosaene
CID 89417296
10,10-dimethyl-7-perylen-3-yl-14,21-bis(4-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaene
CID 58175309
10,10-dimethyl-17-perylen-3-yl-14,21-bis(4-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 58175515
23-bromo-5,12-diphenylnonacyclo[17.12.2.120,24.02,15.04,13.06,11.016,32.029,33.028,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16,18,20,22,24,26,28(34),29(33),30-heptadecaene
CID 89417310
5-fluoro-13-[4-(4-phenylphenyl)phenyl]pentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,8,10,12,14,16,18-decaene
CID 58160942
9,9,21,21-tetramethyl-6,18-bis(10-phenylanthracen-9-yl)hexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaene
CID 59182575
21-fluoranthen-3-yl-10,10-dimethyl-14-phenylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene
CID 58175506
32-fluoro-3,19-diphenyltridecacyclo[22.17.2.225,28.15,9.02,20.04,18.010,15.021,42.026,38.027,35.029,34.039,43.016,46]hexatetraconta-1(41),2,4(18),5,7,9(46),10,12,14,16,19,21(42),22,24(43),25,27,29(34),30,32,35,37,39,44-tricosaene
CID 88859556

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-5,5-dimethyl-25,32-diphenylundecacyclo[19.17.2.12,13.04,12.06,11.018,39.022,35.024,33.026,31.036,40.017,41]hentetraconta-1(38),2,4(12),6(11),7,9,13,15,17(41),18(39),19,21(40),22,24,26,28,30,32,34,36-icosaene?
The IUPAC name of 8-fluoro-5,5-dimethyl-25,32-diphenylundecacyclo[19.17.2.12,13.04,12.06,11.018,39.022,35.024,33.026,31.036,40.017,41]hentetraconta-1(38),2,4(12),6(11),7,9,13,15,17(41),18(39),19,21(40),22,24,26,28,30,32,34,36-icosaene (CID 89417293) is 8-fluoro-5,5-dimethyl-25,32-diphenylundecacyclo[19.17.2.12,13.04,12.06,11.018,39.022,35.024,33.026,31.036,40.017,41]hentetraconta-1(38),2,4(12),6(11),7,9,13,15,17(41),18(39),19,21(40),22,24,26,28,30,32,34,36-icosaene.
What is the SMILES notation for 8-fluoro-5,5-dimethyl-25,32-diphenylundecacyclo[19.17.2.12,13.04,12.06,11.018,39.022,35.024,33.026,31.036,40.017,41]hentetraconta-1(38),2,4(12),6(11),7,9,13,15,17(41),18(39),19,21(40),22,24,26,28,30,32,34,36-icosaene?
The canonical SMILES for 8-fluoro-5,5-dimethyl-25,32-diphenylundecacyclo[19.17.2.12,13.04,12.06,11.018,39.022,35.024,33.026,31.036,40.017,41]hentetraconta-1(38),2,4(12),6(11),7,9,13,15,17(41),18(39),19,21(40),22,24,26,28,30,32,34,36-icosaene is CC1(C)c2cc(F)ccc2-c2c1cc1c3ccc4c5c(ccc(c6cccc2c61)c53)-c1cc2c(-c3ccccc3)c3ccccc3c(-c3ccccc3)c2cc1-4.
What is the InChIKey of 8-fluoro-5,5-dimethyl-25,32-diphenylundecacyclo[19.17.2.12,13.04,12.06,11.018,39.022,35.024,33.026,31.036,40.017,41]hentetraconta-1(38),2,4(12),6(11),7,9,13,15,17(41),18(39),19,21(40),22,24,26,28,30,32,34,36-icosaene?
The InChIKey is NIBVWIOTAFTWPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H33F/c1-55(2)47-26-32(56)20-21-40(47)52-41-19-11-18-35-36-22-23-37-42-27-44-45(28-43(42)38-24-25-39(53(36)54(37)38)46(51(35)41)29-48(52)55)50(31-14-7-4-8-15-31)34-17-10-9-16-33(34)49(44)30-12-5-3-6-13-30/h3-29H,1-2H3.
What are the key properties of 8-fluoro-5,5-dimethyl-25,32-diphenylundecacyclo[19.17.2.12,13.04,12.06,11.018,39.022,35.024,33.026,31.036,40.017,41]hentetraconta-1(38),2,4(12),6(11),7,9,13,15,17(41),18(39),19,21(40),22,24,26,28,30,32,34,36-icosaene?
8-fluoro-5,5-dimethyl-25,32-diphenylundecacyclo[19.17.2.12,13.04,12.06,11.018,39.022,35.024,33.026,31.036,40.017,41]hentetraconta-1(38),2,4(12),6(11),7,9,13,15,17(41),18(39),19,21(40),22,24,26,28,30,32,34,36-icosaene has a molecular weight of 712.87 g/mol, XLogP of 15.47, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-5,5-dimethyl-25,32-diphenylundecacyclo[19.17.2.12,13.04,12.06,11.018,39.022,35.024,33.026,31.036,40.017,41]hentetraconta-1(38),2,4(12),6(11),7,9,13,15,17(41),18(39),19,21(40),22,24,26,28,30,32,34,36-icosaene is sourced from PubChem (CID 89417293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).