(31-borono-5-hex-5-enyl-5,34-dihexyl-19,19,20,20-tetramethyl-34-pentyl-8-nonacyclo[19.15.0.02,18.04,16.06,15.09,14.023,35.024,33.025,30]hexatriaconta-1(36),2,4(16),6(15),7,9,11,13,17,21,23(35),24(33),25,27,29,31-hexadecaenyl)boronic acid

C63H78B2O4 — CID 123958035

IUPAC(31-borono-5-hex-5-enyl-5,34-dihexyl-19,19,20,20-tetramethyl-34-pentyl-8-nonacyclo[19.15.0.02,18.04,16.06,15.09,14.023,35.024,33.025,30]hexatriaconta-1(36),2,4(16),6(15),7,9,11,13,17,21,23(35),24(33),25,27,29,31-hexadecaenyl)boronic acid
SMILESC=CCCCCC1(CCCCCC)c2cc3c(cc2-c2c1cc(B(O)O)c1ccccc21)C(C)(C)C(C)(C)c1cc2c(cc1-3)C(CCCCC)(CCCCCC)c1cc(B(O)O)c3ccccc3c1-2
InChIInChI=1S/C63H78B2O4/c1-9-13-17-25-33-62(32-24-16-12-4)52-36-46-47-37-53-49(59-45-31-23-21-29-43(45)57(65(68)69)41-55(59)63(53,34-26-18-14-10-2)35-27-19-15-11-3)39-51(47)61(7,8)60(5,6)50(46)38-48(52)58-44-30-22-20-28-42(44)56(64(66)67)40-54(58)62/h10,20-23,28-31,36-41,66-69H,2,9,11-19,24-27,32-35H2,1,3-8H3
InChIKeyDGWIAZBUTICEGL-UHFFFAOYSA-N
MW920.94 g/mol
LogP14.39
Rot. Bonds21

About (31-borono-5-hex-5-enyl-5,34-dihexyl-19,19,20,20-tetramethyl-34-pentyl-8-nonacyclo[19.15.0.02,18.04,16.06,15.09,14.023,35.024,33.025,30]hexatriaconta-1(36),2,4(16),6(15),7,9,11,13,17,21,23(35),24(33),25,27,29,31-hexadecaenyl)boronic acid

(31-borono-5-hex-5-enyl-5,34-dihexyl-19,19,20,20-tetramethyl-34-pentyl-8-nonacyclo[19.15.0.02,18.04,16.06,15.09,14.023,35.024,33.025,30]hexatriaconta-1(36),2,4(16),6(15),7,9,11,13,17,21,23(35),24(33),25,27,29,31-hexadecaenyl)boronic acid (PubChem CID 123958035) has the molecular formula C63H78B2O4 and a molecular weight of 920.94 g/mol. Its IUPAC name is (31-borono-5-hex-5-enyl-5,34-dihexyl-19,19,20,20-tetramethyl-34-pentyl-8-nonacyclo[19.15.0.02,18.04,16.06,15.09,14.023,35.024,33.025,30]hexatriaconta-1(36),2,4(16),6(15),7,9,11,13,17,21,23(35),24(33),25,27,29,31-hexadecaenyl)boronic acid.

Molecular Properties

Compound Name(31-borono-5-hex-5-enyl-5,34-dihexyl-19,19,20,20-tetramethyl-34-pentyl-8-nonacyclo[19.15.0.02,18.04,16.06,15.09,14.023,35.024,33.025,30]hexatriaconta-1(36),2,4(16),6(15),7,9,11,13,17,21,23(35),24(33),25,27,29,31-hexadecaenyl)boronic acid
PubChem CID123958035
Molecular FormulaC63H78B2O4
Molecular Weight920.94 g/mol
Exact Mass920.61
IUPAC Name(31-borono-5-hex-5-enyl-5,34-dihexyl-19,19,20,20-tetramethyl-34-pentyl-8-nonacyclo[19.15.0.02,18.04,16.06,15.09,14.023,35.024,33.025,30]hexatriaconta-1(36),2,4(16),6(15),7,9,11,13,17,21,23(35),24(33),25,27,29,31-hexadecaenyl)boronic acid
SMILESC=CCCCCC1(CCCCCC)c2cc3c(cc2-c2c1cc(B(O)O)c1ccccc21)C(C)(C)C(C)(C)c1cc2c(cc1-3)C(CCCCC)(CCCCCC)c1cc(B(O)O)c3ccccc3c1-2
InChIInChI=1S/C63H78B2O4/c1-9-13-17-25-33-62(32-24-16-12-4)52-36-46-47-37-53-49(59-45-31-23-21-29-43(45)57(65(68)69)41-55(59)63(53,34-26-18-14-10-2)35-27-19-15-11-3)39-51(47)61(7,8)60(5,6)50(46)38-48(52)58-44-30-22-20-28-42(44)56(64(66)67)40-54(58)62/h10,20-23,28-31,36-41,66-69H,2,9,11-19,24-27,32-35H2,1,3-8H3
InChIKeyDGWIAZBUTICEGL-UHFFFAOYSA-N
XLogP14.39
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500920.94
LogP ≤ 514.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (31-borono-5-hex-5-enyl-5,34-dihexyl-19,19,20,20-tetramethyl-34-pentyl-8-nonacyclo[19.15.0.02,18.04,16.06,15.09,14.023,35.024,33.025,30]hexatriaconta-1(36),2,4(16),6(15),7,9,11,13,17,21,23(35),24(33),25,27,29,31-hexadecaenyl)boronic acid with MolForge

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Related Compounds

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CID 122519503
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2-[31-(1-benzofuran-2-yl)-7,7,28,28-tetramethyl-21,21,42,42-tetraoctyl-10-undecacyclo[22.18.0.03,22.04,20.06,18.08,17.011,16.025,41.027,39.029,38.032,37]dotetraconta-1(24),2,4,6(18),8(17),9,11,13,15,19,22,25,27(39),29(38),30,32,34,36,40-nonadecaenyl]-1-benzofuran
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Frequently Asked Questions

What is the IUPAC name of (31-borono-5-hex-5-enyl-5,34-dihexyl-19,19,20,20-tetramethyl-34-pentyl-8-nonacyclo[19.15.0.02,18.04,16.06,15.09,14.023,35.024,33.025,30]hexatriaconta-1(36),2,4(16),6(15),7,9,11,13,17,21,23(35),24(33),25,27,29,31-hexadecaenyl)boronic acid?
The IUPAC name of (31-borono-5-hex-5-enyl-5,34-dihexyl-19,19,20,20-tetramethyl-34-pentyl-8-nonacyclo[19.15.0.02,18.04,16.06,15.09,14.023,35.024,33.025,30]hexatriaconta-1(36),2,4(16),6(15),7,9,11,13,17,21,23(35),24(33),25,27,29,31-hexadecaenyl)boronic acid (CID 123958035) is (31-borono-5-hex-5-enyl-5,34-dihexyl-19,19,20,20-tetramethyl-34-pentyl-8-nonacyclo[19.15.0.02,18.04,16.06,15.09,14.023,35.024,33.025,30]hexatriaconta-1(36),2,4(16),6(15),7,9,11,13,17,21,23(35),24(33),25,27,29,31-hexadecaenyl)boronic acid.
What is the SMILES notation for (31-borono-5-hex-5-enyl-5,34-dihexyl-19,19,20,20-tetramethyl-34-pentyl-8-nonacyclo[19.15.0.02,18.04,16.06,15.09,14.023,35.024,33.025,30]hexatriaconta-1(36),2,4(16),6(15),7,9,11,13,17,21,23(35),24(33),25,27,29,31-hexadecaenyl)boronic acid?
The canonical SMILES for (31-borono-5-hex-5-enyl-5,34-dihexyl-19,19,20,20-tetramethyl-34-pentyl-8-nonacyclo[19.15.0.02,18.04,16.06,15.09,14.023,35.024,33.025,30]hexatriaconta-1(36),2,4(16),6(15),7,9,11,13,17,21,23(35),24(33),25,27,29,31-hexadecaenyl)boronic acid is C=CCCCCC1(CCCCCC)c2cc3c(cc2-c2c1cc(B(O)O)c1ccccc21)C(C)(C)C(C)(C)c1cc2c(cc1-3)C(CCCCC)(CCCCCC)c1cc(B(O)O)c3ccccc3c1-2.
What is the InChIKey of (31-borono-5-hex-5-enyl-5,34-dihexyl-19,19,20,20-tetramethyl-34-pentyl-8-nonacyclo[19.15.0.02,18.04,16.06,15.09,14.023,35.024,33.025,30]hexatriaconta-1(36),2,4(16),6(15),7,9,11,13,17,21,23(35),24(33),25,27,29,31-hexadecaenyl)boronic acid?
The InChIKey is DGWIAZBUTICEGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H78B2O4/c1-9-13-17-25-33-62(32-24-16-12-4)52-36-46-47-37-53-49(59-45-31-23-21-29-43(45)57(65(68)69)41-55(59)63(53,34-26-18-14-10-2)35-27-19-15-11-3)39-51(47)61(7,8)60(5,6)50(46)38-48(52)58-44-30-22-20-28-42(44)56(64(66)67)40-54(58)62/h10,20-23,28-31,36-41,66-69H,2,9,11-19,24-27,32-35H2,1,3-8H3.
What are the key properties of (31-borono-5-hex-5-enyl-5,34-dihexyl-19,19,20,20-tetramethyl-34-pentyl-8-nonacyclo[19.15.0.02,18.04,16.06,15.09,14.023,35.024,33.025,30]hexatriaconta-1(36),2,4(16),6(15),7,9,11,13,17,21,23(35),24(33),25,27,29,31-hexadecaenyl)boronic acid?
(31-borono-5-hex-5-enyl-5,34-dihexyl-19,19,20,20-tetramethyl-34-pentyl-8-nonacyclo[19.15.0.02,18.04,16.06,15.09,14.023,35.024,33.025,30]hexatriaconta-1(36),2,4(16),6(15),7,9,11,13,17,21,23(35),24(33),25,27,29,31-hexadecaenyl)boronic acid has a molecular weight of 920.94 g/mol, XLogP of 14.39, 21 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (31-borono-5-hex-5-enyl-5,34-dihexyl-19,19,20,20-tetramethyl-34-pentyl-8-nonacyclo[19.15.0.02,18.04,16.06,15.09,14.023,35.024,33.025,30]hexatriaconta-1(36),2,4(16),6(15),7,9,11,13,17,21,23(35),24(33),25,27,29,31-hexadecaenyl)boronic acid is sourced from PubChem (CID 123958035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).