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

C61H34F4 — CID 89417297

IUPAC8-(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
SMILESCC1(C)c2cc(-c3cc(F)cc(F)c3)ccc2-c2c1cc1c3ccc4c5c(ccc(c6cccc2c61)c53)-c1cc2c(-c3ccc(F)cc3)c3ccccc3c(-c3ccc(F)cc3)c2cc1-4
InChIInChI=1S/C61H34F4/c1-61(2)53-26-33(34-24-37(64)27-38(65)25-34)14-19-46(53)58-47-9-5-8-41-42-20-21-43-48-28-50-51(29-49(48)44-22-23-45(59(42)60(43)44)52(57(41)47)30-54(58)61)56(32-12-17-36(63)18-13-32)40-7-4-3-6-39(40)55(50)31-10-15-35(62)16-11-31/h3-30H,1-2H3
InChIKeyBCERWDMYBYWNOH-UHFFFAOYSA-N
MW842.93 g/mol
LogP17.55
Rot. Bonds3

About 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

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 (PubChem CID 89417297) has the molecular formula C61H34F4 and a molecular weight of 842.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-(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
PubChem CID89417297
Molecular FormulaC61H34F4
Molecular Weight842.93 g/mol
Exact Mass842.26
IUPAC Name8-(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
SMILESCC1(C)c2cc(-c3cc(F)cc(F)c3)ccc2-c2c1cc1c3ccc4c5c(ccc(c6cccc2c61)c53)-c1cc2c(-c3ccc(F)cc3)c3ccccc3c(-c3ccc(F)cc3)c2cc1-4
InChIInChI=1S/C61H34F4/c1-61(2)53-26-33(34-24-37(64)27-38(65)25-34)14-19-46(53)58-47-9-5-8-41-42-20-21-43-48-28-50-51(29-49(48)44-22-23-45(59(42)60(43)44)52(57(41)47)30-54(58)61)56(32-12-17-36(63)18-13-32)40-7-4-3-6-39(40)55(50)31-10-15-35(62)16-11-31/h3-30H,1-2H3
InChIKeyBCERWDMYBYWNOH-UHFFFAOYSA-N
XLogP17.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500842.93
LogP ≤ 517.55
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-(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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
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
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
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
9-(4-fluorophenyl)-10-[7-[10-(4-fluorophenyl)anthracen-9-yl]-9,9-dimethylfluoren-2-yl]anthracene
CID 20821966
24,31-bis(4-fluorophenyl)-9,9,18,18,35,35-hexamethylnonacyclo[18.15.0.02,10.03,8.011,19.012,17.021,34.023,32.025,30]pentatriaconta-1,3,5,7,10,12,14,16,19,21,23,25,27,29,31,33-hexadecaene
CID 88998717
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
5-(9,9-dimethylfluoren-2-yl)-13-[4-(9,9-dimethylfluoren-2-yl)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 59156217
5-[10-(4-fluorophenyl)anthracen-9-yl]-7,7-dimethylbenzo[c]fluorene
CID 88549809
13-[4-(9,9-dimethylfluoren-2-yl)phenyl]-5-phenylpentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,8,10,12,14,16,18-decaene
CID 58160934
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)c2cc(-c3cc(F)cc(F)c3)ccc2-c2c1cc1c3ccc4c5c(ccc(c6cccc2c61)c53)-c1cc2c(-c3ccc(F)cc3)c3ccccc3c(-c3ccc(F)cc3)c2cc1-4.
What is the InChIKey of 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?
The InChIKey is BCERWDMYBYWNOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H34F4/c1-61(2)53-26-33(34-24-37(64)27-38(65)25-34)14-19-46(53)58-47-9-5-8-41-42-20-21-43-48-28-50-51(29-49(48)44-22-23-45(59(42)60(43)44)52(57(41)47)30-54(58)61)56(32-12-17-36(63)18-13-32)40-7-4-3-6-39(40)55(50)31-10-15-35(62)16-11-31/h3-30H,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 842.93 g/mol, XLogP of 17.55, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 89417297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).