(7-tert-butylbenzo[a]phenalen-7-yl) 2-methylprop-2-enoate;ethane;[7-(4-hydroxybutyl)benzo[a]phenalen-7-yl] 2-methylprop-2-enoate;methanol;methoxymethane;methyl acetate;tetrakis((7-methylbenzo[a]phenalen-7-yl) 2-methylprop-2-enoate);(7-phenylbenzo[a]phenalen-7-yl) 2-methylprop-2-enoate;(7-propan-2-ylbenzo[a]phenalen-7-yl) 2-methylprop-2-enoate;[7-(4-sulfanylbutyl)benzo[a]phenalen-7-yl] 2-methylprop-2-enoate

C226H220O23S — CID 158894460

IUPAC(7-tert-butylbenzo[a]phenalen-7-yl) 2-methylprop-2-enoate;ethane;[7-(4-hydroxybutyl)benzo[a]phenalen-7-yl] 2-methylprop-2-enoate;methanol;methoxymethane;methyl acetate;tetrakis((7-methylbenzo[a]phenalen-7-yl) 2-methylprop-2-enoate);(7-phenylbenzo[a]phenalen-7-yl) 2-methylprop-2-enoate;(7-propan-2-ylbenzo[a]phenalen-7-yl) 2-methylprop-2-enoate;[7-(4-sulfanylbutyl)benzo[a]phenalen-7-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(C(C)(C)C)c2ccccc2-c2cccc3cccc1c23.C=C(C)C(=O)OC1(C(C)C)c2ccccc2-c2cccc3cccc1c23.C=C(C)C(=O)OC1(C)c2ccccc2-c2cccc3cccc1c23.C=C(C)C(=O)OC1(C)c2ccccc2-c2cccc3cccc1c23.C=C(C)C(=O)OC1(C)c2ccccc2-c2cccc3cccc1c23.C=C(C)C(=O)OC1(C)c2ccccc2-c2cccc3cccc1c23.C=C(C)C(=O)OC1(CCCCO)c2ccccc2-c2cccc3cccc1c23.C=C(C)C(=O)OC1(CCCCS)c2ccccc2-c2cccc3cccc1c23.C=C(C)C(=O)OC1(c2ccccc2)c2ccccc2-c2cccc3cccc1c23.CC.CC.CC.CO.COC.COC(C)=O
InChIInChI=1S/C27H20O2.C25H24O3.C25H24O2S.C25H24O2.C24H22O2.4C22H18O2.C3H6O2.C2H6O.3C2H6.CH4O/c1-18(2)26(28)29-27(20-12-4-3-5-13-20)23-16-7-6-14-21(23)22-15-8-10-19-11-9-17-24(27)25(19)22;1-17(2)24(27)28-25(15-5-6-16-26)21-13-4-3-11-19(21)20-12-7-9-18-10-8-14-22(25)23(18)20;1-17(2)24(26)27-25(15-5-6-16-28)21-13-4-3-11-19(21)20-12-7-9-18-10-8-14-22(25)23(18)20;1-16(2)23(26)27-25(24(3,4)5)20-14-7-6-12-18(20)19-13-8-10-17-11-9-15-21(25)22(17)19;1-15(2)23(25)26-24(16(3)4)20-13-6-5-11-18(20)19-12-7-9-17-10-8-14-21(24)22(17)19;4*1-14(2)21(23)24-22(3)18-12-5-4-10-16(18)17-11-6-8-15-9-7-13-19(22)20(15)17;1-3(4)5-2;1-3-2;4*1-2/h3-17H,1H2,2H3;3-4,7-14,26H,1,5-6,15-16H2,2H3;3-4,7-14,28H,1,5-6,15-16H2,2H3;6-15H,1H2,2-5H3;5-14,16H,1H2,2-4H3;4*4-13H,1H2,2-3H3;1-2H3;1-2H3;3*1-2H3;2H,1H3
InChIKeyJEQVCIWLMOHTIP-UHFFFAOYSA-N
MW3336.29 g/mol
LogP53.87
Rot. Bonds28

About (7-tert-butylbenzo[a]phenalen-7-yl) 2-methylprop-2-enoate;ethane;[7-(4-hydroxybutyl)benzo[a]phenalen-7-yl] 2-methylprop-2-enoate;methanol;methoxymethane;methyl acetate;tetrakis((7-methylbenzo[a]phenalen-7-yl) 2-methylprop-2-enoate);(7-phenylbenzo[a]phenalen-7-yl) 2-methylprop-2-enoate;(7-propan-2-ylbenzo[a]phenalen-7-yl) 2-methylprop-2-enoate;[7-(4-sulfanylbutyl)benzo[a]phenalen-7-yl] 2-methylprop-2-enoate

(7-tert-butylbenzo[a]phenalen-7-yl) 2-methylprop-2-enoate;ethane;[7-(4-hydroxybutyl)benzo[a]phenalen-7-yl] 2-methylprop-2-enoate;methanol;methoxymethane;methyl acetate;tetrakis((7-methylbenzo[a]phenalen-7-yl) 2-methylprop-2-enoate);(7-phenylbenzo[a]phenalen-7-yl) 2-methylprop-2-enoate;(7-propan-2-ylbenzo[a]phenalen-7-yl) 2-methylprop-2-enoate;[7-(4-sulfanylbutyl)benzo[a]phenalen-7-yl] 2-methylprop-2-enoate (PubChem CID 158894460) has the molecular formula C226H220O23S and a molecular weight of 3336.29 g/mol. Its IUPAC name is (7-tert-butylbenzo[a]phenalen-7-yl) 2-methylprop-2-enoate;ethane;[7-(4-hydroxybutyl)benzo[a]phenalen-7-yl] 2-methylprop-2-enoate;methanol;methoxymethane;methyl acetate;tetrakis((7-methylbenzo[a]phenalen-7-yl) 2-methylprop-2-enoate);(7-phenylbenzo[a]phenalen-7-yl) 2-methylprop-2-enoate;(7-propan-2-ylbenzo[a]phenalen-7-yl) 2-methylprop-2-enoate;[7-(4-sulfanylbutyl)benzo[a]phenalen-7-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name(7-tert-butylbenzo[a]phenalen-7-yl) 2-methylprop-2-enoate;ethane;[7-(4-hydroxybutyl)benzo[a]phenalen-7-yl] 2-methylprop-2-enoate;methanol;methoxymethane;methyl acetate;tetrakis((7-methylbenzo[a]phenalen-7-yl) 2-methylprop-2-enoate);(7-phenylbenzo[a]phenalen-7-yl) 2-methylprop-2-enoate;(7-propan-2-ylbenzo[a]phenalen-7-yl) 2-methylprop-2-enoate;[7-(4-sulfanylbutyl)benzo[a]phenalen-7-yl] 2-methylprop-2-enoate
PubChem CID158894460
Molecular FormulaC226H220O23S
Molecular Weight3336.29 g/mol
Exact Mass3333.58
IUPAC Name(7-tert-butylbenzo[a]phenalen-7-yl) 2-methylprop-2-enoate;ethane;[7-(4-hydroxybutyl)benzo[a]phenalen-7-yl] 2-methylprop-2-enoate;methanol;methoxymethane;methyl acetate;tetrakis((7-methylbenzo[a]phenalen-7-yl) 2-methylprop-2-enoate);(7-phenylbenzo[a]phenalen-7-yl) 2-methylprop-2-enoate;(7-propan-2-ylbenzo[a]phenalen-7-yl) 2-methylprop-2-enoate;[7-(4-sulfanylbutyl)benzo[a]phenalen-7-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(C(C)(C)C)c2ccccc2-c2cccc3cccc1c23.C=C(C)C(=O)OC1(C(C)C)c2ccccc2-c2cccc3cccc1c23.C=C(C)C(=O)OC1(C)c2ccccc2-c2cccc3cccc1c23.C=C(C)C(=O)OC1(C)c2ccccc2-c2cccc3cccc1c23.C=C(C)C(=O)OC1(C)c2ccccc2-c2cccc3cccc1c23.C=C(C)C(=O)OC1(C)c2ccccc2-c2cccc3cccc1c23.C=C(C)C(=O)OC1(CCCCO)c2ccccc2-c2cccc3cccc1c23.C=C(C)C(=O)OC1(CCCCS)c2ccccc2-c2cccc3cccc1c23.C=C(C)C(=O)OC1(c2ccccc2)c2ccccc2-c2cccc3cccc1c23.CC.CC.CC.CO.COC.COC(C)=O
InChIInChI=1S/C27H20O2.C25H24O3.C25H24O2S.C25H24O2.C24H22O2.4C22H18O2.C3H6O2.C2H6O.3C2H6.CH4O/c1-18(2)26(28)29-27(20-12-4-3-5-13-20)23-16-7-6-14-21(23)22-15-8-10-19-11-9-17-24(27)25(19)22;1-17(2)24(27)28-25(15-5-6-16-26)21-13-4-3-11-19(21)20-12-7-9-18-10-8-14-22(25)23(18)20;1-17(2)24(26)27-25(15-5-6-16-28)21-13-4-3-11-19(21)20-12-7-9-18-10-8-14-22(25)23(18)20;1-16(2)23(26)27-25(24(3,4)5)20-14-7-6-12-18(20)19-13-8-10-17-11-9-15-21(25)22(17)19;1-15(2)23(25)26-24(16(3)4)20-13-6-5-11-18(20)19-12-7-9-17-10-8-14-21(24)22(17)19;4*1-14(2)21(23)24-22(3)18-12-5-4-10-16(18)17-11-6-8-15-9-7-13-19(22)20(15)17;1-3(4)5-2;1-3-2;4*1-2/h3-17H,1H2,2H3;3-4,7-14,26H,1,5-6,15-16H2,2H3;3-4,7-14,28H,1,5-6,15-16H2,2H3;6-15H,1H2,2-5H3;5-14,16H,1H2,2-4H3;4*4-13H,1H2,2-3H3;1-2H3;1-2H3;3*1-2H3;2H,1H3
InChIKeyJEQVCIWLMOHTIP-UHFFFAOYSA-N
XLogP53.87
TPSA312.69 Ų
H-Bond Donors3
H-Bond Acceptors24
Rotatable Bonds28
Heavy Atoms250
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003336.29
LogP ≤ 553.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (7-tert-butylbenzo[a]phenalen-7-yl) 2-methylprop-2-enoate;ethane;[7-(4-hydroxybutyl)benzo[a]phenalen-7-yl] 2-methylprop-2-enoate;methanol;methoxymethane;methyl acetate;tetrakis((7-methylbenzo[a]phenalen-7-yl) 2-methylprop-2-enoate);(7-phenylbenzo[a]phenalen-7-yl) 2-methylprop-2-enoate;(7-propan-2-ylbenzo[a]phenalen-7-yl) 2-methylprop-2-enoate;[7-(4-sulfanylbutyl)benzo[a]phenalen-7-yl] 2-methylprop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7-tert-butylbenzo[a]phenalen-7-yl) 2-methylprop-2-enoate;ethane;[7-(4-hydroxybutyl)benzo[a]phenalen-7-yl] 2-methylprop-2-enoate;methanol;methoxymethane;methyl acetate;tetrakis((7-methylbenzo[a]phenalen-7-yl) 2-methylprop-2-enoate);(7-phenylbenzo[a]phenalen-7-yl) 2-methylprop-2-enoate;(7-propan-2-ylbenzo[a]phenalen-7-yl) 2-methylprop-2-enoate;[7-(4-sulfanylbutyl)benzo[a]phenalen-7-yl] 2-methylprop-2-enoate?
The IUPAC name of (7-tert-butylbenzo[a]phenalen-7-yl) 2-methylprop-2-enoate;ethane;[7-(4-hydroxybutyl)benzo[a]phenalen-7-yl] 2-methylprop-2-enoate;methanol;methoxymethane;methyl acetate;tetrakis((7-methylbenzo[a]phenalen-7-yl) 2-methylprop-2-enoate);(7-phenylbenzo[a]phenalen-7-yl) 2-methylprop-2-enoate;(7-propan-2-ylbenzo[a]phenalen-7-yl) 2-methylprop-2-enoate;[7-(4-sulfanylbutyl)benzo[a]phenalen-7-yl] 2-methylprop-2-enoate (CID 158894460) is (7-tert-butylbenzo[a]phenalen-7-yl) 2-methylprop-2-enoate;ethane;[7-(4-hydroxybutyl)benzo[a]phenalen-7-yl] 2-methylprop-2-enoate;methanol;methoxymethane;methyl acetate;tetrakis((7-methylbenzo[a]phenalen-7-yl) 2-methylprop-2-enoate);(7-phenylbenzo[a]phenalen-7-yl) 2-methylprop-2-enoate;(7-propan-2-ylbenzo[a]phenalen-7-yl) 2-methylprop-2-enoate;[7-(4-sulfanylbutyl)benzo[a]phenalen-7-yl] 2-methylprop-2-enoate.
What is the SMILES notation for (7-tert-butylbenzo[a]phenalen-7-yl) 2-methylprop-2-enoate;ethane;[7-(4-hydroxybutyl)benzo[a]phenalen-7-yl] 2-methylprop-2-enoate;methanol;methoxymethane;methyl acetate;tetrakis((7-methylbenzo[a]phenalen-7-yl) 2-methylprop-2-enoate);(7-phenylbenzo[a]phenalen-7-yl) 2-methylprop-2-enoate;(7-propan-2-ylbenzo[a]phenalen-7-yl) 2-methylprop-2-enoate;[7-(4-sulfanylbutyl)benzo[a]phenalen-7-yl] 2-methylprop-2-enoate?
The canonical SMILES for (7-tert-butylbenzo[a]phenalen-7-yl) 2-methylprop-2-enoate;ethane;[7-(4-hydroxybutyl)benzo[a]phenalen-7-yl] 2-methylprop-2-enoate;methanol;methoxymethane;methyl acetate;tetrakis((7-methylbenzo[a]phenalen-7-yl) 2-methylprop-2-enoate);(7-phenylbenzo[a]phenalen-7-yl) 2-methylprop-2-enoate;(7-propan-2-ylbenzo[a]phenalen-7-yl) 2-methylprop-2-enoate;[7-(4-sulfanylbutyl)benzo[a]phenalen-7-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1(C(C)(C)C)c2ccccc2-c2cccc3cccc1c23.C=C(C)C(=O)OC1(C(C)C)c2ccccc2-c2cccc3cccc1c23.C=C(C)C(=O)OC1(C)c2ccccc2-c2cccc3cccc1c23.C=C(C)C(=O)OC1(C)c2ccccc2-c2cccc3cccc1c23.C=C(C)C(=O)OC1(C)c2ccccc2-c2cccc3cccc1c23.C=C(C)C(=O)OC1(C)c2ccccc2-c2cccc3cccc1c23.C=C(C)C(=O)OC1(CCCCO)c2ccccc2-c2cccc3cccc1c23.C=C(C)C(=O)OC1(CCCCS)c2ccccc2-c2cccc3cccc1c23.C=C(C)C(=O)OC1(c2ccccc2)c2ccccc2-c2cccc3cccc1c23.CC.CC.CC.CO.COC.COC(C)=O.
What is the InChIKey of (7-tert-butylbenzo[a]phenalen-7-yl) 2-methylprop-2-enoate;ethane;[7-(4-hydroxybutyl)benzo[a]phenalen-7-yl] 2-methylprop-2-enoate;methanol;methoxymethane;methyl acetate;tetrakis((7-methylbenzo[a]phenalen-7-yl) 2-methylprop-2-enoate);(7-phenylbenzo[a]phenalen-7-yl) 2-methylprop-2-enoate;(7-propan-2-ylbenzo[a]phenalen-7-yl) 2-methylprop-2-enoate;[7-(4-sulfanylbutyl)benzo[a]phenalen-7-yl] 2-methylprop-2-enoate?
The InChIKey is JEQVCIWLMOHTIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20O2.C25H24O3.C25H24O2S.C25H24O2.C24H22O2.4C22H18O2.C3H6O2.C2H6O.3C2H6.CH4O/c1-18(2)26(28)29-27(20-12-4-3-5-13-20)23-16-7-6-14-21(23)22-15-8-10-19-11-9-17-24(27)25(19)22;1-17(2)24(27)28-25(15-5-6-16-26)21-13-4-3-11-19(21)20-12-7-9-18-10-8-14-22(25)23(18)20;1-17(2)24(26)27-25(15-5-6-16-28)21-13-4-3-11-19(21)20-12-7-9-18-10-8-14-22(25)23(18)20;1-16(2)23(26)27-25(24(3,4)5)20-14-7-6-12-18(20)19-13-8-10-17-11-9-15-21(25)22(17)19;1-15(2)23(25)26-24(16(3)4)20-13-6-5-11-18(20)19-12-7-9-17-10-8-14-21(24)22(17)19;4*1-14(2)21(23)24-22(3)18-12-5-4-10-16(18)17-11-6-8-15-9-7-13-19(22)20(15)17;1-3(4)5-2;1-3-2;4*1-2/h3-17H,1H2,2H3;3-4,7-14,26H,1,5-6,15-16H2,2H3;3-4,7-14,28H,1,5-6,15-16H2,2H3;6-15H,1H2,2-5H3;5-14,16H,1H2,2-4H3;4*4-13H,1H2,2-3H3;1-2H3;1-2H3;3*1-2H3;2H,1H3.
What are the key properties of (7-tert-butylbenzo[a]phenalen-7-yl) 2-methylprop-2-enoate;ethane;[7-(4-hydroxybutyl)benzo[a]phenalen-7-yl] 2-methylprop-2-enoate;methanol;methoxymethane;methyl acetate;tetrakis((7-methylbenzo[a]phenalen-7-yl) 2-methylprop-2-enoate);(7-phenylbenzo[a]phenalen-7-yl) 2-methylprop-2-enoate;(7-propan-2-ylbenzo[a]phenalen-7-yl) 2-methylprop-2-enoate;[7-(4-sulfanylbutyl)benzo[a]phenalen-7-yl] 2-methylprop-2-enoate?
(7-tert-butylbenzo[a]phenalen-7-yl) 2-methylprop-2-enoate;ethane;[7-(4-hydroxybutyl)benzo[a]phenalen-7-yl] 2-methylprop-2-enoate;methanol;methoxymethane;methyl acetate;tetrakis((7-methylbenzo[a]phenalen-7-yl) 2-methylprop-2-enoate);(7-phenylbenzo[a]phenalen-7-yl) 2-methylprop-2-enoate;(7-propan-2-ylbenzo[a]phenalen-7-yl) 2-methylprop-2-enoate;[7-(4-sulfanylbutyl)benzo[a]phenalen-7-yl] 2-methylprop-2-enoate has a molecular weight of 3336.29 g/mol, XLogP of 53.87, 28 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (7-tert-butylbenzo[a]phenalen-7-yl) 2-methylprop-2-enoate;ethane;[7-(4-hydroxybutyl)benzo[a]phenalen-7-yl] 2-methylprop-2-enoate;methanol;methoxymethane;methyl acetate;tetrakis((7-methylbenzo[a]phenalen-7-yl) 2-methylprop-2-enoate);(7-phenylbenzo[a]phenalen-7-yl) 2-methylprop-2-enoate;(7-propan-2-ylbenzo[a]phenalen-7-yl) 2-methylprop-2-enoate;[7-(4-sulfanylbutyl)benzo[a]phenalen-7-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 158894460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).