17,18-difluoro-5,5-dimethyloctacyclo[19.12.0.02,14.04,12.06,11.015,20.022,27.028,33]tritriaconta-1(21),2,4(12),6,8,10,13,15,17,19,22,24,26,28,30,32-hexadecaene

C35H22F2 — CID 139546761

IUPAC17,18-difluoro-5,5-dimethyloctacyclo[19.12.0.02,14.04,12.06,11.015,20.022,27.028,33]tritriaconta-1(21),2,4(12),6,8,10,13,15,17,19,22,24,26,28,30,32-hexadecaene
SMILESCC1(C)c2ccccc2-c2cc3c4cc(F)c(F)cc4c4c5ccccc5c5ccccc5c4c3cc21
InChIInChI=1S/C35H22F2/c1-35(2)29-14-8-7-11-21(29)26-15-24-25-17-31(36)32(37)18-28(25)34-23-13-6-4-10-20(23)19-9-3-5-12-22(19)33(34)27(24)16-30(26)35/h3-18H,1-2H3
InChIKeyXVHDGKDOPSJSAN-UHFFFAOYSA-N
MW480.56 g/mol
LogP10.04
Rot. Bonds

About 17,18-difluoro-5,5-dimethyloctacyclo[19.12.0.02,14.04,12.06,11.015,20.022,27.028,33]tritriaconta-1(21),2,4(12),6,8,10,13,15,17,19,22,24,26,28,30,32-hexadecaene

17,18-difluoro-5,5-dimethyloctacyclo[19.12.0.02,14.04,12.06,11.015,20.022,27.028,33]tritriaconta-1(21),2,4(12),6,8,10,13,15,17,19,22,24,26,28,30,32-hexadecaene (PubChem CID 139546761) has the molecular formula C35H22F2 and a molecular weight of 480.56 g/mol. Its IUPAC name is 17,18-difluoro-5,5-dimethyloctacyclo[19.12.0.02,14.04,12.06,11.015,20.022,27.028,33]tritriaconta-1(21),2,4(12),6,8,10,13,15,17,19,22,24,26,28,30,32-hexadecaene.

Molecular Properties

Compound Name17,18-difluoro-5,5-dimethyloctacyclo[19.12.0.02,14.04,12.06,11.015,20.022,27.028,33]tritriaconta-1(21),2,4(12),6,8,10,13,15,17,19,22,24,26,28,30,32-hexadecaene
PubChem CID139546761
Molecular FormulaC35H22F2
Molecular Weight480.56 g/mol
Exact Mass480.17
IUPAC Name17,18-difluoro-5,5-dimethyloctacyclo[19.12.0.02,14.04,12.06,11.015,20.022,27.028,33]tritriaconta-1(21),2,4(12),6,8,10,13,15,17,19,22,24,26,28,30,32-hexadecaene
SMILESCC1(C)c2ccccc2-c2cc3c4cc(F)c(F)cc4c4c5ccccc5c5ccccc5c4c3cc21
InChIInChI=1S/C35H22F2/c1-35(2)29-14-8-7-11-21(29)26-15-24-25-17-31(36)32(37)18-28(25)34-23-13-6-4-10-20(23)19-9-3-5-12-22(19)33(34)27(24)16-30(26)35/h3-18H,1-2H3
InChIKeyXVHDGKDOPSJSAN-UHFFFAOYSA-N
XLogP10.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.56
LogP ≤ 510.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 17,18-difluoro-5,5-dimethyloctacyclo[19.12.0.02,14.04,12.06,11.015,20.022,27.028,33]tritriaconta-1(21),2,4(12),6,8,10,13,15,17,19,22,24,26,28,30,32-hexadecaene 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

12,12-dimethyl-16-thianonacyclo[18.16.0.02,17.03,15.05,13.06,11.021,26.027,36.029,34]hexatriaconta-1(20),2(17),3,5(13),6,8,10,14,18,21,23,25,27,29,31,33,35-heptadecaene
CID 147186453
decacyclo[20.14.1.14,15.02,20.05,14.06,11.023,32.025,30.033,37.019,38]octatriaconta-1(36),2(20),3,5(14),6,8,10,12,15(38),16,18,21,23,25,27,29,31,33(37),34-nonadecaene;decacyclo[20.14.1.14,15.02,20.05,14.06,11.023,32.026,31.033,37.019,38]octatriaconta-1,3,5(14),6,8,10,12,15(38),16,18,20,22(37),23(32),24,26,28,30,33,35-nonadecaene;decacyclo[20.14.1.14,15.02,20.05,14.07,12.023,32.026,31.033,37.019,38]octatriaconta-1,3,5,7,9,11,13,15(38),16,18,20,22(37),23(32),24,26,28,30,33,35-nonadecaene;26,26-dimethylundecacyclo[20.17.1.14,15.02,20.05,14.07,12.023,35.025,33.027,32.036,40.019,41]hentetraconta-1,3,5,7,9,11,13,15(41),16,18,20,22(40),23,25(33),27,29,31,34,36,38-icosaene
CID 162236128
28,28-dimethyloctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.022,27]dotriaconta-1,3(16),4,6,8,10,12,14,17,19,21(29),22,24,26,30-pentadecaene
CID 157108235
20,20-dimethylhexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14,16,18,21,23-dodecaene
CID 123610165
N-(9,9-dimethylfluoren-2-yl)-N-phenylspiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene]-2-amine
CID 134528078
21-[7-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 58569858
27,27-dimethyl-23-phenyl-23-azanonacyclo[20.14.0.02,15.03,8.09,14.016,21.024,36.026,34.028,33]hexatriaconta-1(22),2(15),3,5,7,9,11,13,16,18,20,24,26(34),28,30,32,35-heptadecaene
CID 146982725
21-[7-[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]naphthalen-2-yl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 58569373
3-fluoro-9,9-dimethylfluorene
CID 130217991
11,11,19,19-tetramethyl-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2,4(12),5,7,9,13,16,18(26),20,22,24-dodecaene
CID 66805182
10,10-dimethylpentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;ethane
CID 90782904
13,13-dimethyl-17-oxanonacyclo[18.16.0.03,18.04,16.06,14.07,12.021,26.027,36.029,34]hexatriaconta-1,3(18),4,6(14),7,9,11,15,19,21,23,25,27,29,31,33,35-heptadecaene
CID 147097625

Frequently Asked Questions

What is the IUPAC name of 17,18-difluoro-5,5-dimethyloctacyclo[19.12.0.02,14.04,12.06,11.015,20.022,27.028,33]tritriaconta-1(21),2,4(12),6,8,10,13,15,17,19,22,24,26,28,30,32-hexadecaene?
The IUPAC name of 17,18-difluoro-5,5-dimethyloctacyclo[19.12.0.02,14.04,12.06,11.015,20.022,27.028,33]tritriaconta-1(21),2,4(12),6,8,10,13,15,17,19,22,24,26,28,30,32-hexadecaene (CID 139546761) is 17,18-difluoro-5,5-dimethyloctacyclo[19.12.0.02,14.04,12.06,11.015,20.022,27.028,33]tritriaconta-1(21),2,4(12),6,8,10,13,15,17,19,22,24,26,28,30,32-hexadecaene.
What is the SMILES notation for 17,18-difluoro-5,5-dimethyloctacyclo[19.12.0.02,14.04,12.06,11.015,20.022,27.028,33]tritriaconta-1(21),2,4(12),6,8,10,13,15,17,19,22,24,26,28,30,32-hexadecaene?
The canonical SMILES for 17,18-difluoro-5,5-dimethyloctacyclo[19.12.0.02,14.04,12.06,11.015,20.022,27.028,33]tritriaconta-1(21),2,4(12),6,8,10,13,15,17,19,22,24,26,28,30,32-hexadecaene is CC1(C)c2ccccc2-c2cc3c4cc(F)c(F)cc4c4c5ccccc5c5ccccc5c4c3cc21.
What is the InChIKey of 17,18-difluoro-5,5-dimethyloctacyclo[19.12.0.02,14.04,12.06,11.015,20.022,27.028,33]tritriaconta-1(21),2,4(12),6,8,10,13,15,17,19,22,24,26,28,30,32-hexadecaene?
The InChIKey is XVHDGKDOPSJSAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H22F2/c1-35(2)29-14-8-7-11-21(29)26-15-24-25-17-31(36)32(37)18-28(25)34-23-13-6-4-10-20(23)19-9-3-5-12-22(19)33(34)27(24)16-30(26)35/h3-18H,1-2H3.
What are the key properties of 17,18-difluoro-5,5-dimethyloctacyclo[19.12.0.02,14.04,12.06,11.015,20.022,27.028,33]tritriaconta-1(21),2,4(12),6,8,10,13,15,17,19,22,24,26,28,30,32-hexadecaene?
17,18-difluoro-5,5-dimethyloctacyclo[19.12.0.02,14.04,12.06,11.015,20.022,27.028,33]tritriaconta-1(21),2,4(12),6,8,10,13,15,17,19,22,24,26,28,30,32-hexadecaene has a molecular weight of 480.56 g/mol, XLogP of 10.04, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 17,18-difluoro-5,5-dimethyloctacyclo[19.12.0.02,14.04,12.06,11.015,20.022,27.028,33]tritriaconta-1(21),2,4(12),6,8,10,13,15,17,19,22,24,26,28,30,32-hexadecaene is sourced from PubChem (CID 139546761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).