1-(2-ethylhexyl)-3,4-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrole-2,5-dione

C36H49B2NO6 — CID 101398337

IUPAC1-(2-ethylhexyl)-3,4-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrole-2,5-dione
SMILESCCCCC(CC)CN1C(=O)C(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)=C(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C1=O
InChIInChI=1S/C36H49B2NO6/c1-11-13-14-24(12-2)23-39-31(40)29(25-15-19-27(20-16-25)37-42-33(3,4)34(5,6)43-37)30(32(39)41)26-17-21-28(22-18-26)38-44-35(7,8)36(9,10)45-38/h15-22,24H,11-14,23H2,1-10H3
InChIKeyVADPBRRSJIHCIY-UHFFFAOYSA-N
MW613.41 g/mol
LogP5.78
Rot. Bonds10

About 1-(2-ethylhexyl)-3,4-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrole-2,5-dione

1-(2-ethylhexyl)-3,4-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrole-2,5-dione (PubChem CID 101398337) has the molecular formula C36H49B2NO6 and a molecular weight of 613.41 g/mol. Its IUPAC name is 1-(2-ethylhexyl)-3,4-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(2-ethylhexyl)-3,4-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrole-2,5-dione
PubChem CID101398337
Molecular FormulaC36H49B2NO6
Molecular Weight613.41 g/mol
Exact Mass613.37
IUPAC Name1-(2-ethylhexyl)-3,4-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrole-2,5-dione
SMILESCCCCC(CC)CN1C(=O)C(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)=C(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C1=O
InChIInChI=1S/C36H49B2NO6/c1-11-13-14-24(12-2)23-39-31(40)29(25-15-19-27(20-16-25)37-42-33(3,4)34(5,6)43-37)30(32(39)41)26-17-21-28(22-18-26)38-44-35(7,8)36(9,10)45-38/h15-22,24H,11-14,23H2,1-10H3
InChIKeyVADPBRRSJIHCIY-UHFFFAOYSA-N
XLogP5.78
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.41
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(3E)-1-(2-hexyldecyl)-3-[1-(2-hexyldecyl)-2-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-ylidene]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-one
CID 102101155
2-(2-ethylhexyl)-4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzotriazole
CID 67054649
(3E)-1-(4-decylhexadecyl)-3-[1-(4-decylhexadecyl)-2-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-ylidene]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-one
CID 140831348
6,13-bis(2-ethylhexyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 16717830
5-(2-ethylhexyl)furo[3,4-c]pyrrole-4,6-dione
CID 102293952
2-(2-ethylhexyl)-6,7-dimethylbenzo[de]isoquinoline-1,3-dione
CID 157287985
7,22-bis(2-ethylhexyl)-7,22-diazadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2,4,9,11,13,15,17(34),18(27),19(24),20(33),25,28(32),29,35-pentadecaene-6,8,21,23-tetrone
CID 58212311
2,3,9,10-tetrabromo-6,13-bis(2-ethylhexyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone
CID 70653710
2,5-bis(3-decyltridecyl)-1,4-bis[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
CID 122231608
2,5-bis(2-ethylhexyl)-1,4-bis[5-(4-fluorophenyl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
CID 102501653
11,14,22,26-tetrachloro-7,18-bis(2-ethylhexyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone
CID 59194256
(3E)-3-[2-oxo-1-propyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-ylidene]-1-propyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-one
CID 140849907

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylhexyl)-3,4-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrole-2,5-dione?
The IUPAC name of 1-(2-ethylhexyl)-3,4-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrole-2,5-dione (CID 101398337) is 1-(2-ethylhexyl)-3,4-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-(2-ethylhexyl)-3,4-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrole-2,5-dione?
The canonical SMILES for 1-(2-ethylhexyl)-3,4-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrole-2,5-dione is CCCCC(CC)CN1C(=O)C(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)=C(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C1=O.
What is the InChIKey of 1-(2-ethylhexyl)-3,4-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrole-2,5-dione?
The InChIKey is VADPBRRSJIHCIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H49B2NO6/c1-11-13-14-24(12-2)23-39-31(40)29(25-15-19-27(20-16-25)37-42-33(3,4)34(5,6)43-37)30(32(39)41)26-17-21-28(22-18-26)38-44-35(7,8)36(9,10)45-38/h15-22,24H,11-14,23H2,1-10H3.
What are the key properties of 1-(2-ethylhexyl)-3,4-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrole-2,5-dione?
1-(2-ethylhexyl)-3,4-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrole-2,5-dione has a molecular weight of 613.41 g/mol, XLogP of 5.78, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylhexyl)-3,4-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrole-2,5-dione is sourced from PubChem (CID 101398337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).