5-[2-(7-tert-butylpyren-1-yl)-7-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-9-(5-prop-2-enoyloxypentyl)fluoren-9-yl]pentyl prop-2-enoate

C53H49F9O4 — CID 134419475

IUPAC5-[2-(7-tert-butylpyren-1-yl)-7-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-9-(5-prop-2-enoyloxypentyl)fluoren-9-yl]pentyl prop-2-enoate
SMILESC=CC(=O)OCCCCCC1(CCCCCOC(=O)C=C)c2cc(-c3ccc4ccc5cc(C(C)(C)C)cc6ccc3c4c56)ccc2-c2ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc21
InChIInChI=1S/C53H49F9O4/c1-6-44(63)65-26-12-8-10-24-49(25-11-9-13-27-66-45(64)7-2)42-30-33(38-20-16-32-14-15-34-28-37(48(3,4)5)29-35-18-22-41(38)47(32)46(34)35)17-21-39(42)40-23-19-36(31-43(40)49)50(54,55)51(56,57)52(58,59)53(60,61)62/h6-7,14-23,28-31H,1-2,8-13,24-27H2,3-5H3
InChIKeyULOILIHWBDRDKU-UHFFFAOYSA-N
MW920.95 g/mol
LogP15.32
Rot. Bonds18

About 5-[2-(7-tert-butylpyren-1-yl)-7-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-9-(5-prop-2-enoyloxypentyl)fluoren-9-yl]pentyl prop-2-enoate

5-[2-(7-tert-butylpyren-1-yl)-7-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-9-(5-prop-2-enoyloxypentyl)fluoren-9-yl]pentyl prop-2-enoate (PubChem CID 134419475) has the molecular formula C53H49F9O4 and a molecular weight of 920.95 g/mol. Its IUPAC name is 5-[2-(7-tert-butylpyren-1-yl)-7-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-9-(5-prop-2-enoyloxypentyl)fluoren-9-yl]pentyl prop-2-enoate.

Molecular Properties

Compound Name5-[2-(7-tert-butylpyren-1-yl)-7-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-9-(5-prop-2-enoyloxypentyl)fluoren-9-yl]pentyl prop-2-enoate
PubChem CID134419475
Molecular FormulaC53H49F9O4
Molecular Weight920.95 g/mol
Exact Mass920.35
IUPAC Name5-[2-(7-tert-butylpyren-1-yl)-7-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-9-(5-prop-2-enoyloxypentyl)fluoren-9-yl]pentyl prop-2-enoate
SMILESC=CC(=O)OCCCCCC1(CCCCCOC(=O)C=C)c2cc(-c3ccc4ccc5cc(C(C)(C)C)cc6ccc3c4c56)ccc2-c2ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc21
InChIInChI=1S/C53H49F9O4/c1-6-44(63)65-26-12-8-10-24-49(25-11-9-13-27-66-45(64)7-2)42-30-33(38-20-16-32-14-15-34-28-37(48(3,4)5)29-35-18-22-41(38)47(32)46(34)35)17-21-39(42)40-23-19-36(31-43(40)49)50(54,55)51(56,57)52(58,59)53(60,61)62/h6-7,14-23,28-31H,1-2,8-13,24-27H2,3-5H3
InChIKeyULOILIHWBDRDKU-UHFFFAOYSA-N
XLogP15.32
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500920.95
LogP ≤ 515.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 5-[2-(7-tert-butylpyren-1-yl)-7-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-9-(5-prop-2-enoyloxypentyl)fluoren-9-yl]pentyl prop-2-enoate 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

[5-[2,7-bis(7-tert-butylpyren-1-yl)-9-(5,5,5-trifluoropentyl)fluoren-9-yl]-2-(trifluoromethyl)pentyl] prop-2-enoate
CID 129056189
5-[9-but-1-en-2-yl-2-(7-tert-butylpyren-1-yl)fluoren-9-yl]pentyl prop-2-enoate
CID 118655221
5-[9-but-1-en-2-yl-2-[7-(7-tert-butylpyren-1-yl)-9,9-bis(trifluoromethyl)fluoren-2-yl]fluoren-9-yl]pentyl prop-2-enoate
CID 129056164
5-[2-(7-bromo-9,9-dimethylfluoren-2-yl)-9-but-1-en-2-yl-7-(7-tert-butylpyren-1-yl)fluoren-9-yl]pentyl prop-2-enoate
CID 129056178
3-[3-[3-[3,5-bis(prop-2-enoyloxymethyl)phenyl]-7-tert-butylpyren-1-yl]-5-(3-prop-2-enoyloxypropyl)phenyl]propyl prop-2-enoate
CID 118933517
4-[2-[7-(7-tert-butylpyren-1-yl)-9,9-dimethylfluoren-2-yl]-9-(4-hydroxybutyl)fluoren-9-yl]butan-1-ol
CID 90400378
5-[2-(10-methylanthracen-9-yl)-9-(5-prop-2-enoyloxypentyl)fluoren-9-yl]pentyl prop-2-enoate
CID 134419448
5-[2-[10-(4-methylphenyl)anthracen-9-yl]-9-(5-prop-2-enoyloxypentyl)fluoren-9-yl]pentyl prop-2-enoate
CID 134419462
3-[2,7-bis(7-tert-butylpyren-1-yl)-9-ethenylfluoren-9-yl]propane-1-thiol
CID 90400374
2-[6-[7-tert-butyl-3-(6-ethenoxynaphthalen-2-yl)pyren-1-yl]naphthalen-2-yl]oxyethyl prop-2-enoate
CID 118655192
5-[2-(6-bromopyren-1-yl)-9-but-1-en-2-ylfluoren-9-yl]pentyl prop-2-enoate
CID 129056183
4-[2,7-bis(7-tert-butylpyren-1-yl)-9-[1-(2-methylprop-2-enoyloxy)butyl]fluoren-9-yl]butyl 2-methylprop-2-enoate
CID 118652588

Frequently Asked Questions

What is the IUPAC name of 5-[2-(7-tert-butylpyren-1-yl)-7-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-9-(5-prop-2-enoyloxypentyl)fluoren-9-yl]pentyl prop-2-enoate?
The IUPAC name of 5-[2-(7-tert-butylpyren-1-yl)-7-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-9-(5-prop-2-enoyloxypentyl)fluoren-9-yl]pentyl prop-2-enoate (CID 134419475) is 5-[2-(7-tert-butylpyren-1-yl)-7-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-9-(5-prop-2-enoyloxypentyl)fluoren-9-yl]pentyl prop-2-enoate.
What is the SMILES notation for 5-[2-(7-tert-butylpyren-1-yl)-7-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-9-(5-prop-2-enoyloxypentyl)fluoren-9-yl]pentyl prop-2-enoate?
The canonical SMILES for 5-[2-(7-tert-butylpyren-1-yl)-7-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-9-(5-prop-2-enoyloxypentyl)fluoren-9-yl]pentyl prop-2-enoate is C=CC(=O)OCCCCCC1(CCCCCOC(=O)C=C)c2cc(-c3ccc4ccc5cc(C(C)(C)C)cc6ccc3c4c56)ccc2-c2ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc21.
What is the InChIKey of 5-[2-(7-tert-butylpyren-1-yl)-7-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-9-(5-prop-2-enoyloxypentyl)fluoren-9-yl]pentyl prop-2-enoate?
The InChIKey is ULOILIHWBDRDKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H49F9O4/c1-6-44(63)65-26-12-8-10-24-49(25-11-9-13-27-66-45(64)7-2)42-30-33(38-20-16-32-14-15-34-28-37(48(3,4)5)29-35-18-22-41(38)47(32)46(34)35)17-21-39(42)40-23-19-36(31-43(40)49)50(54,55)51(56,57)52(58,59)53(60,61)62/h6-7,14-23,28-31H,1-2,8-13,24-27H2,3-5H3.
What are the key properties of 5-[2-(7-tert-butylpyren-1-yl)-7-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-9-(5-prop-2-enoyloxypentyl)fluoren-9-yl]pentyl prop-2-enoate?
5-[2-(7-tert-butylpyren-1-yl)-7-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-9-(5-prop-2-enoyloxypentyl)fluoren-9-yl]pentyl prop-2-enoate has a molecular weight of 920.95 g/mol, XLogP of 15.32, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(7-tert-butylpyren-1-yl)-7-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-9-(5-prop-2-enoyloxypentyl)fluoren-9-yl]pentyl prop-2-enoate is sourced from PubChem (CID 134419475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).