[5-[2,7-bis(7-tert-butylpyren-1-yl)-9-(5,5,5-trifluoropentyl)fluoren-9-yl]-2-(trifluoromethyl)pentyl] prop-2-enoate

C67H60F6O2 — CID 129056189

IUPAC[5-[2,7-bis(7-tert-butylpyren-1-yl)-9-(5,5,5-trifluoropentyl)fluoren-9-yl]-2-(trifluoromethyl)pentyl] prop-2-enoate
SMILESC=CC(=O)OCC(CCCC1(CCCCC(F)(F)F)c2cc(-c3ccc4ccc5cc(C(C)(C)C)cc6ccc3c4c56)ccc2-c2ccc(-c3ccc4ccc5cc(C(C)(C)C)cc6ccc3c4c56)cc21)C(F)(F)F
InChIInChI=1S/C67H60F6O2/c1-8-58(74)75-38-47(67(71,72)73)12-11-30-65(29-9-10-31-66(68,69)70)56-36-41(50-23-17-39-13-15-43-32-48(63(2,3)4)34-45-21-27-54(50)61(39)59(43)45)19-25-52(56)53-26-20-42(37-57(53)65)51-24-18-40-14-16-44-33-49(64(5,6)7)35-46-22-28-55(51)62(40)60(44)46/h8,13-28,32-37,47H,1,9-12,29-31,38H2,2-7H3
InChIKeyZOZHTANPYSKFMR-UHFFFAOYSA-N
MW1011.20 g/mol
LogP19.88
Rot. Bonds13

About [5-[2,7-bis(7-tert-butylpyren-1-yl)-9-(5,5,5-trifluoropentyl)fluoren-9-yl]-2-(trifluoromethyl)pentyl] prop-2-enoate

[5-[2,7-bis(7-tert-butylpyren-1-yl)-9-(5,5,5-trifluoropentyl)fluoren-9-yl]-2-(trifluoromethyl)pentyl] prop-2-enoate (PubChem CID 129056189) has the molecular formula C67H60F6O2 and a molecular weight of 1011.20 g/mol. Its IUPAC name is [5-[2,7-bis(7-tert-butylpyren-1-yl)-9-(5,5,5-trifluoropentyl)fluoren-9-yl]-2-(trifluoromethyl)pentyl] prop-2-enoate.

Molecular Properties

Compound Name[5-[2,7-bis(7-tert-butylpyren-1-yl)-9-(5,5,5-trifluoropentyl)fluoren-9-yl]-2-(trifluoromethyl)pentyl] prop-2-enoate
PubChem CID129056189
Molecular FormulaC67H60F6O2
Molecular Weight1011.20 g/mol
Exact Mass1010.45
IUPAC Name[5-[2,7-bis(7-tert-butylpyren-1-yl)-9-(5,5,5-trifluoropentyl)fluoren-9-yl]-2-(trifluoromethyl)pentyl] prop-2-enoate
SMILESC=CC(=O)OCC(CCCC1(CCCCC(F)(F)F)c2cc(-c3ccc4ccc5cc(C(C)(C)C)cc6ccc3c4c56)ccc2-c2ccc(-c3ccc4ccc5cc(C(C)(C)C)cc6ccc3c4c56)cc21)C(F)(F)F
InChIInChI=1S/C67H60F6O2/c1-8-58(74)75-38-47(67(71,72)73)12-11-30-65(29-9-10-31-66(68,69)70)56-36-41(50-23-17-39-13-15-43-32-48(63(2,3)4)34-45-21-27-54(50)61(39)59(43)45)19-25-52(56)53-26-20-42(37-57(53)65)51-24-18-40-14-16-44-33-49(64(5,6)7)35-46-22-28-55(51)62(40)60(44)46/h8,13-28,32-37,47H,1,9-12,29-31,38H2,2-7H3
InChIKeyZOZHTANPYSKFMR-UHFFFAOYSA-N
XLogP19.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001011.20
LogP ≤ 519.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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
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
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-(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-[2,7-bis(7-tert-butylpyren-1-yl)-9-ethenylfluoren-9-yl]propane-1-thiol
CID 90400374
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
4-[3-[2,7-bis(7-tert-butylpyren-1-yl)-9-[[4-hydroxy-3,5-bis(hydroxymethyl)phenoxy]methyl]fluoren-9-yl]propoxy]-2,6-bis(hydroxymethyl)phenol
CID 118652648
2-[6-[7-tert-butyl-3-(6-ethenoxynaphthalen-2-yl)pyren-1-yl]naphthalen-2-yl]oxyethyl prop-2-enoate
CID 118655192
2-[3-[2,7-bis(7-tert-butylpyren-1-yl)-9-(oxiran-2-ylmethoxymethyl)fluoren-9-yl]propoxymethyl]oxirane
CID 118652630
5-[2-(7-tert-butylpyren-1-yl)-9-[1-(2-methylprop-2-enoyloxy)pentyl]fluoren-9-yl]pentyl 2-methylprop-2-enoate;3-[2-(7-tert-butylpyren-1-yl)-7-(2-prop-2-enoyloxyethyl)-9-(prop-2-enoyloxymethyl)fluoren-9-yl]propyl prop-2-enoate;3-[4-[7-(7-tert-butylpyren-1-yl)-9-(prop-2-enoyloxymethyl)-9-(3-prop-2-enoyloxypropyl)fluoren-2-yl]phenyl]propyl prop-2-enoate;3-[2-(7-tert-butylpyren-1-yl)-7-prop-2-enoyloxy-9-(prop-2-enoyloxymethyl)fluoren-9-yl]propyl prop-2-enoate;ethene
CID 159005404
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

Frequently Asked Questions

What is the IUPAC name of [5-[2,7-bis(7-tert-butylpyren-1-yl)-9-(5,5,5-trifluoropentyl)fluoren-9-yl]-2-(trifluoromethyl)pentyl] prop-2-enoate?
The IUPAC name of [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) is [5-[2,7-bis(7-tert-butylpyren-1-yl)-9-(5,5,5-trifluoropentyl)fluoren-9-yl]-2-(trifluoromethyl)pentyl] prop-2-enoate.
What is the SMILES notation for [5-[2,7-bis(7-tert-butylpyren-1-yl)-9-(5,5,5-trifluoropentyl)fluoren-9-yl]-2-(trifluoromethyl)pentyl] prop-2-enoate?
The canonical SMILES for [5-[2,7-bis(7-tert-butylpyren-1-yl)-9-(5,5,5-trifluoropentyl)fluoren-9-yl]-2-(trifluoromethyl)pentyl] prop-2-enoate is C=CC(=O)OCC(CCCC1(CCCCC(F)(F)F)c2cc(-c3ccc4ccc5cc(C(C)(C)C)cc6ccc3c4c56)ccc2-c2ccc(-c3ccc4ccc5cc(C(C)(C)C)cc6ccc3c4c56)cc21)C(F)(F)F.
What is the InChIKey of [5-[2,7-bis(7-tert-butylpyren-1-yl)-9-(5,5,5-trifluoropentyl)fluoren-9-yl]-2-(trifluoromethyl)pentyl] prop-2-enoate?
The InChIKey is ZOZHTANPYSKFMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H60F6O2/c1-8-58(74)75-38-47(67(71,72)73)12-11-30-65(29-9-10-31-66(68,69)70)56-36-41(50-23-17-39-13-15-43-32-48(63(2,3)4)34-45-21-27-54(50)61(39)59(43)45)19-25-52(56)53-26-20-42(37-57(53)65)51-24-18-40-14-16-44-33-49(64(5,6)7)35-46-22-28-55(51)62(40)60(44)46/h8,13-28,32-37,47H,1,9-12,29-31,38H2,2-7H3.
What are the key properties of [5-[2,7-bis(7-tert-butylpyren-1-yl)-9-(5,5,5-trifluoropentyl)fluoren-9-yl]-2-(trifluoromethyl)pentyl] prop-2-enoate?
[5-[2,7-bis(7-tert-butylpyren-1-yl)-9-(5,5,5-trifluoropentyl)fluoren-9-yl]-2-(trifluoromethyl)pentyl] prop-2-enoate has a molecular weight of 1011.20 g/mol, XLogP of 19.88, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2,7-bis(7-tert-butylpyren-1-yl)-9-(5,5,5-trifluoropentyl)fluoren-9-yl]-2-(trifluoromethyl)pentyl] prop-2-enoate is sourced from PubChem (CID 129056189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).