4-[2,7-bis(7-tert-butylpyren-1-yl)-9-[1-(2-methylprop-2-enoyloxy)butyl]fluoren-9-yl]butyl 2-methylprop-2-enoate

C69H66O4 — CID 118652588

IUPAC4-[2,7-bis(7-tert-butylpyren-1-yl)-9-[1-(2-methylprop-2-enoyloxy)butyl]fluoren-9-yl]butyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCC1(C(CCC)OC(=O)C(=C)C)c2cc(-c3ccc4ccc5cc(C(C)(C)C)cc6ccc3c4c56)ccc2-c2ccc(-c3ccc4ccc5cc(C(C)(C)C)cc6ccc3c4c56)cc21
InChIInChI=1S/C69H66O4/c1-12-15-60(73-66(71)41(4)5)69(32-13-14-33-72-65(70)40(2)3)58-38-44(52-26-20-42-16-18-46-34-50(67(6,7)8)36-48-24-30-56(52)63(42)61(46)48)22-28-54(58)55-29-23-45(39-59(55)69)53-27-21-43-17-19-47-35-51(68(9,10)11)37-49-25-31-57(53)64(43)62(47)49/h16-31,34-39,60H,2,4,12-15,32-33H2,1,3,5-11H3
InChIKeyKEHKLOSBIVMQRU-UHFFFAOYSA-N
MW959.28 g/mol
LogP18.25
Rot. Bonds13

About 4-[2,7-bis(7-tert-butylpyren-1-yl)-9-[1-(2-methylprop-2-enoyloxy)butyl]fluoren-9-yl]butyl 2-methylprop-2-enoate

4-[2,7-bis(7-tert-butylpyren-1-yl)-9-[1-(2-methylprop-2-enoyloxy)butyl]fluoren-9-yl]butyl 2-methylprop-2-enoate (PubChem CID 118652588) has the molecular formula C69H66O4 and a molecular weight of 959.28 g/mol. Its IUPAC name is 4-[2,7-bis(7-tert-butylpyren-1-yl)-9-[1-(2-methylprop-2-enoyloxy)butyl]fluoren-9-yl]butyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name4-[2,7-bis(7-tert-butylpyren-1-yl)-9-[1-(2-methylprop-2-enoyloxy)butyl]fluoren-9-yl]butyl 2-methylprop-2-enoate
PubChem CID118652588
Molecular FormulaC69H66O4
Molecular Weight959.28 g/mol
Exact Mass958.50
IUPAC Name4-[2,7-bis(7-tert-butylpyren-1-yl)-9-[1-(2-methylprop-2-enoyloxy)butyl]fluoren-9-yl]butyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCC1(C(CCC)OC(=O)C(=C)C)c2cc(-c3ccc4ccc5cc(C(C)(C)C)cc6ccc3c4c56)ccc2-c2ccc(-c3ccc4ccc5cc(C(C)(C)C)cc6ccc3c4c56)cc21
InChIInChI=1S/C69H66O4/c1-12-15-60(73-66(71)41(4)5)69(32-13-14-33-72-65(70)40(2)3)58-38-44(52-26-20-42-16-18-46-34-50(67(6,7)8)36-48-24-30-56(52)63(42)61(46)48)22-28-54(58)55-29-23-45(39-59(55)69)53-27-21-43-17-19-47-35-51(68(9,10)11)37-49-25-31-57(53)64(43)62(47)49/h16-31,34-39,60H,2,4,12-15,32-33H2,1,3,5-11H3
InChIKeyKEHKLOSBIVMQRU-UHFFFAOYSA-N
XLogP18.25
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500959.28
LogP ≤ 518.25
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': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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
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-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-[2,7-bis(7-tert-butylpyren-1-yl)-9-(5,5,5-trifluoropentyl)fluoren-9-yl]-2-(trifluoromethyl)pentyl] prop-2-enoate
CID 129056189
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
7-tert-butyl-1-[7-[7-(7-tert-butylpyren-1-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]pyrene;7-tert-butyl-1-[7-(7-tert-butylpyren-1-yl)-9,9-dimethylfluoren-2-yl]pyrene;1-[7-[7-[7-(7-tert-butylpyren-1-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-7-methylpyrene
CID 158674016
7-tert-butyl-1-[7-(methoxymethyl)-9,9-dimethylfluoren-2-yl]pyrene
CID 90398149
2-[3-[2,7-bis(7-tert-butylpyren-1-yl)-9-(oxiran-2-ylmethoxymethyl)fluoren-9-yl]propoxymethyl]oxirane
CID 118652630
8-[4-[5-[7-[5-[4-[8-(2-methylprop-2-enoyloxy)octoxy]phenyl]thiophen-2-yl]-9,9-dipropylfluoren-2-yl]thiophen-2-yl]phenoxy]octyl 2-methylprop-2-enoate
CID 101166959
2-[3-[2-(7-tert-butylpyren-1-yl)-9-ethenylfluoren-9-yl]propoxymethyl]oxirane
CID 118655228
1-[7-(7-tert-butyl-9,9-diethylfluoren-2-yl)-9,9-diethylfluoren-2-yl]pyrene
CID 123355674

Frequently Asked Questions

What is the IUPAC name of 4-[2,7-bis(7-tert-butylpyren-1-yl)-9-[1-(2-methylprop-2-enoyloxy)butyl]fluoren-9-yl]butyl 2-methylprop-2-enoate?
The IUPAC name of 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) is 4-[2,7-bis(7-tert-butylpyren-1-yl)-9-[1-(2-methylprop-2-enoyloxy)butyl]fluoren-9-yl]butyl 2-methylprop-2-enoate.
What is the SMILES notation for 4-[2,7-bis(7-tert-butylpyren-1-yl)-9-[1-(2-methylprop-2-enoyloxy)butyl]fluoren-9-yl]butyl 2-methylprop-2-enoate?
The canonical SMILES for 4-[2,7-bis(7-tert-butylpyren-1-yl)-9-[1-(2-methylprop-2-enoyloxy)butyl]fluoren-9-yl]butyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCC1(C(CCC)OC(=O)C(=C)C)c2cc(-c3ccc4ccc5cc(C(C)(C)C)cc6ccc3c4c56)ccc2-c2ccc(-c3ccc4ccc5cc(C(C)(C)C)cc6ccc3c4c56)cc21.
What is the InChIKey of 4-[2,7-bis(7-tert-butylpyren-1-yl)-9-[1-(2-methylprop-2-enoyloxy)butyl]fluoren-9-yl]butyl 2-methylprop-2-enoate?
The InChIKey is KEHKLOSBIVMQRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H66O4/c1-12-15-60(73-66(71)41(4)5)69(32-13-14-33-72-65(70)40(2)3)58-38-44(52-26-20-42-16-18-46-34-50(67(6,7)8)36-48-24-30-56(52)63(42)61(46)48)22-28-54(58)55-29-23-45(39-59(55)69)53-27-21-43-17-19-47-35-51(68(9,10)11)37-49-25-31-57(53)64(43)62(47)49/h16-31,34-39,60H,2,4,12-15,32-33H2,1,3,5-11H3.
What are the key properties of 4-[2,7-bis(7-tert-butylpyren-1-yl)-9-[1-(2-methylprop-2-enoyloxy)butyl]fluoren-9-yl]butyl 2-methylprop-2-enoate?
4-[2,7-bis(7-tert-butylpyren-1-yl)-9-[1-(2-methylprop-2-enoyloxy)butyl]fluoren-9-yl]butyl 2-methylprop-2-enoate has a molecular weight of 959.28 g/mol, XLogP of 18.25, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,7-bis(7-tert-butylpyren-1-yl)-9-[1-(2-methylprop-2-enoyloxy)butyl]fluoren-9-yl]butyl 2-methylprop-2-enoate is sourced from PubChem (CID 118652588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).