1-[4-[2-(4-ethyl-9H-fluoren-1-yl)phenyl]sulfonylphenyl]pyrene;trifluoro(methylsulfonyl)methane

C45H33F3O4S2 — CID 157132043

IUPAC1-[4-[2-(4-ethyl-9H-fluoren-1-yl)phenyl]sulfonylphenyl]pyrene;trifluoro(methylsulfonyl)methane
SMILESCCc1ccc(-c2ccccc2S(=O)(=O)c2ccc(-c3ccc4ccc5cccc6ccc3c4c56)cc2)c2c1-c1ccccc1C2.CS(=O)(=O)C(F)(F)F
InChIInChI=1S/C43H30O2S.C2H3F3O2S/c1-2-27-18-24-36(39-26-32-8-3-4-11-35(32)42(27)39)37-12-5-6-13-40(37)46(44,45)33-21-16-28(17-22-33)34-23-19-31-15-14-29-9-7-10-30-20-25-38(34)43(31)41(29)30;1-8(6,7)2(3,4)5/h3-25H,2,26H2,1H3;1H3
InChIKeyAJEMDBHVNIYQLK-UHFFFAOYSA-N
MW758.88 g/mol
LogP11.44
Rot. Bonds5

About 1-[4-[2-(4-ethyl-9H-fluoren-1-yl)phenyl]sulfonylphenyl]pyrene;trifluoro(methylsulfonyl)methane

1-[4-[2-(4-ethyl-9H-fluoren-1-yl)phenyl]sulfonylphenyl]pyrene;trifluoro(methylsulfonyl)methane (PubChem CID 157132043) has the molecular formula C45H33F3O4S2 and a molecular weight of 758.88 g/mol. Its IUPAC name is 1-[4-[2-(4-ethyl-9H-fluoren-1-yl)phenyl]sulfonylphenyl]pyrene;trifluoro(methylsulfonyl)methane.

Molecular Properties

Compound Name1-[4-[2-(4-ethyl-9H-fluoren-1-yl)phenyl]sulfonylphenyl]pyrene;trifluoro(methylsulfonyl)methane
PubChem CID157132043
Molecular FormulaC45H33F3O4S2
Molecular Weight758.88 g/mol
Exact Mass758.18
IUPAC Name1-[4-[2-(4-ethyl-9H-fluoren-1-yl)phenyl]sulfonylphenyl]pyrene;trifluoro(methylsulfonyl)methane
SMILESCCc1ccc(-c2ccccc2S(=O)(=O)c2ccc(-c3ccc4ccc5cccc6ccc3c4c56)cc2)c2c1-c1ccccc1C2.CS(=O)(=O)C(F)(F)F
InChIInChI=1S/C43H30O2S.C2H3F3O2S/c1-2-27-18-24-36(39-26-32-8-3-4-11-35(32)42(27)39)37-12-5-6-13-40(37)46(44,45)33-21-16-28(17-22-33)34-23-19-31-15-14-29-9-7-10-30-20-25-38(34)43(31)41(29)30;1-8(6,7)2(3,4)5/h3-25H,2,26H2,1H3;1H3
InChIKeyAJEMDBHVNIYQLK-UHFFFAOYSA-N
XLogP11.44
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.88
LogP ≤ 511.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[4-[2-(4-ethyl-9H-fluoren-1-yl)phenyl]sulfonylphenyl]pyrene;trifluoro(methylsulfonyl)methane 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

4-ethyl-1-[2-(4-ethylphenyl)phenyl]-9H-fluorene
CID 150954424
1-(4-tert-butylphenyl)-6-[4-[4-(9H-fluoren-1-yl)phenyl]phenyl]pyrene;ethane;1-ethyl-6-[(3E)-6-methylhepta-3,5-dien-3-yl]pyrene
CID 143920737
ethane;methyl 4-[6-(9H-fluoren-1-yl)pyren-1-yl]benzoate
CID 143424103
1-(2-ethyl-9H-fluoren-1-yl)-4,5-dimethyl-9H-fluorene
CID 22912623
12-pyren-1-yl-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene
CID 170360196
1-(9,9-dimethylfluoren-2-yl)-6-[4-(9H-fluoren-1-yl)phenyl]pyrene
CID 143920877
N-[4-[6-[4-(9H-fluoren-1-yl)phenyl]pyren-1-yl]phenyl]-N-methyl-2-phenylaniline
CID 143424170
1,4-bis(4-ethylphenyl)-9H-fluorene
CID 101426750
phenyl-(4-pyren-1-ylphenyl)methanone
CID 102198939
1,2-bis(4-ethylphenyl)-9H-fluorene
CID 151520467
1-methylsulfonyl-9H-fluorene
CID 150271326
2-ethyl-4-[1-(3-ethyl-4-hydroxyphenyl)-9H-fluoren-2-yl]phenol
CID 141135954

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-ethyl-9H-fluoren-1-yl)phenyl]sulfonylphenyl]pyrene;trifluoro(methylsulfonyl)methane?
The IUPAC name of 1-[4-[2-(4-ethyl-9H-fluoren-1-yl)phenyl]sulfonylphenyl]pyrene;trifluoro(methylsulfonyl)methane (CID 157132043) is 1-[4-[2-(4-ethyl-9H-fluoren-1-yl)phenyl]sulfonylphenyl]pyrene;trifluoro(methylsulfonyl)methane.
What is the SMILES notation for 1-[4-[2-(4-ethyl-9H-fluoren-1-yl)phenyl]sulfonylphenyl]pyrene;trifluoro(methylsulfonyl)methane?
The canonical SMILES for 1-[4-[2-(4-ethyl-9H-fluoren-1-yl)phenyl]sulfonylphenyl]pyrene;trifluoro(methylsulfonyl)methane is CCc1ccc(-c2ccccc2S(=O)(=O)c2ccc(-c3ccc4ccc5cccc6ccc3c4c56)cc2)c2c1-c1ccccc1C2.CS(=O)(=O)C(F)(F)F.
What is the InChIKey of 1-[4-[2-(4-ethyl-9H-fluoren-1-yl)phenyl]sulfonylphenyl]pyrene;trifluoro(methylsulfonyl)methane?
The InChIKey is AJEMDBHVNIYQLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H30O2S.C2H3F3O2S/c1-2-27-18-24-36(39-26-32-8-3-4-11-35(32)42(27)39)37-12-5-6-13-40(37)46(44,45)33-21-16-28(17-22-33)34-23-19-31-15-14-29-9-7-10-30-20-25-38(34)43(31)41(29)30;1-8(6,7)2(3,4)5/h3-25H,2,26H2,1H3;1H3.
What are the key properties of 1-[4-[2-(4-ethyl-9H-fluoren-1-yl)phenyl]sulfonylphenyl]pyrene;trifluoro(methylsulfonyl)methane?
1-[4-[2-(4-ethyl-9H-fluoren-1-yl)phenyl]sulfonylphenyl]pyrene;trifluoro(methylsulfonyl)methane has a molecular weight of 758.88 g/mol, XLogP of 11.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-ethyl-9H-fluoren-1-yl)phenyl]sulfonylphenyl]pyrene;trifluoro(methylsulfonyl)methane is sourced from PubChem (CID 157132043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).