9-[[4-[(E)-1-(2',3',3',4',6,7'-hexamethylspiro[1,4-benzoxazine-2,1'-isoindole]-5-yl)but-1-en-2-yl]oxy-6-[(3E)-penta-1,3-dien-3-yl]oxy-1,3,5-triazin-2-yl]oxy]-2',3',3',4',7'-pentamethylspiro[benzo[f][1,4]benzoxazine-3,1'-isoindole]

C57H59N7O5 — CID 142003836

IUPAC9-[[4-[(E)-1-(2',3',3',4',6,7'-hexamethylspiro[1,4-benzoxazine-2,1'-isoindole]-5-yl)but-1-en-2-yl]oxy-6-[(3E)-penta-1,3-dien-3-yl]oxy-1,3,5-triazin-2-yl]oxy]-2',3',3',4',7'-pentamethylspiro[benzo[f][1,4]benzoxazine-3,1'-isoindole]
SMILESC=C/C(=C\C)Oc1nc(O/C(=C/c2c(C)ccc3c2N=CC2(O3)c3c(C)ccc(C)c3C(C)(C)N2C)CC)nc(Oc2ccc3ccc4c(c3c2)N=CC2(O4)c3c(C)ccc(C)c3C(C)(C)N2C)n1
InChIInChI=1S/C57H59N7O5/c1-15-38(16-2)65-51-60-52(66-39(17-3)28-41-32(4)22-26-43-49(41)58-30-56(68-43)47-35(7)20-18-33(5)45(47)54(9,10)63(56)13)62-53(61-51)67-40-25-23-37-24-27-44-50(42(37)29-40)59-31-57(69-44)48-36(8)21-19-34(6)46(48)55(11,12)64(57)14/h15-16,18-31H,1,17H2,2-14H3/b38-16+,39-28+
InChIKeyICQOWTJMDHIGFH-XUHLNWHOSA-N
MW922.14 g/mol
LogP12.91
Rot. Bonds9

About 9-[[4-[(E)-1-(2',3',3',4',6,7'-hexamethylspiro[1,4-benzoxazine-2,1'-isoindole]-5-yl)but-1-en-2-yl]oxy-6-[(3E)-penta-1,3-dien-3-yl]oxy-1,3,5-triazin-2-yl]oxy]-2',3',3',4',7'-pentamethylspiro[benzo[f][1,4]benzoxazine-3,1'-isoindole]

9-[[4-[(E)-1-(2',3',3',4',6,7'-hexamethylspiro[1,4-benzoxazine-2,1'-isoindole]-5-yl)but-1-en-2-yl]oxy-6-[(3E)-penta-1,3-dien-3-yl]oxy-1,3,5-triazin-2-yl]oxy]-2',3',3',4',7'-pentamethylspiro[benzo[f][1,4]benzoxazine-3,1'-isoindole] (PubChem CID 142003836) has the molecular formula C57H59N7O5 and a molecular weight of 922.14 g/mol. Its IUPAC name is 9-[[4-[(E)-1-(2',3',3',4',6,7'-hexamethylspiro[1,4-benzoxazine-2,1'-isoindole]-5-yl)but-1-en-2-yl]oxy-6-[(3E)-penta-1,3-dien-3-yl]oxy-1,3,5-triazin-2-yl]oxy]-2',3',3',4',7'-pentamethylspiro[benzo[f][1,4]benzoxazine-3,1'-isoindole].

Molecular Properties

Compound Name9-[[4-[(E)-1-(2',3',3',4',6,7'-hexamethylspiro[1,4-benzoxazine-2,1'-isoindole]-5-yl)but-1-en-2-yl]oxy-6-[(3E)-penta-1,3-dien-3-yl]oxy-1,3,5-triazin-2-yl]oxy]-2',3',3',4',7'-pentamethylspiro[benzo[f][1,4]benzoxazine-3,1'-isoindole]
PubChem CID142003836
Molecular FormulaC57H59N7O5
Molecular Weight922.14 g/mol
Exact Mass921.46
IUPAC Name9-[[4-[(E)-1-(2',3',3',4',6,7'-hexamethylspiro[1,4-benzoxazine-2,1'-isoindole]-5-yl)but-1-en-2-yl]oxy-6-[(3E)-penta-1,3-dien-3-yl]oxy-1,3,5-triazin-2-yl]oxy]-2',3',3',4',7'-pentamethylspiro[benzo[f][1,4]benzoxazine-3,1'-isoindole]
SMILESC=C/C(=C\C)Oc1nc(O/C(=C/c2c(C)ccc3c2N=CC2(O3)c3c(C)ccc(C)c3C(C)(C)N2C)CC)nc(Oc2ccc3ccc4c(c3c2)N=CC2(O4)c3c(C)ccc(C)c3C(C)(C)N2C)n1
InChIInChI=1S/C57H59N7O5/c1-15-38(16-2)65-51-60-52(66-39(17-3)28-41-32(4)22-26-43-49(41)58-30-56(68-43)47-35(7)20-18-33(5)45(47)54(9,10)63(56)13)62-53(61-51)67-40-25-23-37-24-27-44-50(42(37)29-40)59-31-57(69-44)48-36(8)21-19-34(6)46(48)55(11,12)64(57)14/h15-16,18-31H,1,17H2,2-14H3/b38-16+,39-28+
InChIKeyICQOWTJMDHIGFH-XUHLNWHOSA-N
XLogP12.91
TPSA116.02 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500922.14
LogP ≤ 512.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 9-[[4-[(E)-1-(2',3',3',4',6,7'-hexamethylspiro[1,4-benzoxazine-2,1'-isoindole]-5-yl)but-1-en-2-yl]oxy-6-[(3E)-penta-1,3-dien-3-yl]oxy-1,3,5-triazin-2-yl]oxy]-2',3',3',4',7'-pentamethylspiro[benzo[f][1,4]benzoxazine-3,1'-isoindole] with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[[4-[(E)-1-(2',3',3',4',6,7'-hexamethylspiro[1,4-benzoxazine-2,1'-isoindole]-5-yl)but-1-en-2-yl]oxy-6-[(3E)-penta-1,3-dien-3-yl]oxy-1,3,5-triazin-2-yl]oxy]-2',3',3',4',7'-pentamethylspiro[benzo[f][1,4]benzoxazine-3,1'-isoindole]?
The IUPAC name of 9-[[4-[(E)-1-(2',3',3',4',6,7'-hexamethylspiro[1,4-benzoxazine-2,1'-isoindole]-5-yl)but-1-en-2-yl]oxy-6-[(3E)-penta-1,3-dien-3-yl]oxy-1,3,5-triazin-2-yl]oxy]-2',3',3',4',7'-pentamethylspiro[benzo[f][1,4]benzoxazine-3,1'-isoindole] (CID 142003836) is 9-[[4-[(E)-1-(2',3',3',4',6,7'-hexamethylspiro[1,4-benzoxazine-2,1'-isoindole]-5-yl)but-1-en-2-yl]oxy-6-[(3E)-penta-1,3-dien-3-yl]oxy-1,3,5-triazin-2-yl]oxy]-2',3',3',4',7'-pentamethylspiro[benzo[f][1,4]benzoxazine-3,1'-isoindole].
What is the SMILES notation for 9-[[4-[(E)-1-(2',3',3',4',6,7'-hexamethylspiro[1,4-benzoxazine-2,1'-isoindole]-5-yl)but-1-en-2-yl]oxy-6-[(3E)-penta-1,3-dien-3-yl]oxy-1,3,5-triazin-2-yl]oxy]-2',3',3',4',7'-pentamethylspiro[benzo[f][1,4]benzoxazine-3,1'-isoindole]?
The canonical SMILES for 9-[[4-[(E)-1-(2',3',3',4',6,7'-hexamethylspiro[1,4-benzoxazine-2,1'-isoindole]-5-yl)but-1-en-2-yl]oxy-6-[(3E)-penta-1,3-dien-3-yl]oxy-1,3,5-triazin-2-yl]oxy]-2',3',3',4',7'-pentamethylspiro[benzo[f][1,4]benzoxazine-3,1'-isoindole] is C=C/C(=C\C)Oc1nc(O/C(=C/c2c(C)ccc3c2N=CC2(O3)c3c(C)ccc(C)c3C(C)(C)N2C)CC)nc(Oc2ccc3ccc4c(c3c2)N=CC2(O4)c3c(C)ccc(C)c3C(C)(C)N2C)n1.
What is the InChIKey of 9-[[4-[(E)-1-(2',3',3',4',6,7'-hexamethylspiro[1,4-benzoxazine-2,1'-isoindole]-5-yl)but-1-en-2-yl]oxy-6-[(3E)-penta-1,3-dien-3-yl]oxy-1,3,5-triazin-2-yl]oxy]-2',3',3',4',7'-pentamethylspiro[benzo[f][1,4]benzoxazine-3,1'-isoindole]?
The InChIKey is ICQOWTJMDHIGFH-XUHLNWHOSA-N. The full InChI is InChI=1S/C57H59N7O5/c1-15-38(16-2)65-51-60-52(66-39(17-3)28-41-32(4)22-26-43-49(41)58-30-56(68-43)47-35(7)20-18-33(5)45(47)54(9,10)63(56)13)62-53(61-51)67-40-25-23-37-24-27-44-50(42(37)29-40)59-31-57(69-44)48-36(8)21-19-34(6)46(48)55(11,12)64(57)14/h15-16,18-31H,1,17H2,2-14H3/b38-16+,39-28+.
What are the key properties of 9-[[4-[(E)-1-(2',3',3',4',6,7'-hexamethylspiro[1,4-benzoxazine-2,1'-isoindole]-5-yl)but-1-en-2-yl]oxy-6-[(3E)-penta-1,3-dien-3-yl]oxy-1,3,5-triazin-2-yl]oxy]-2',3',3',4',7'-pentamethylspiro[benzo[f][1,4]benzoxazine-3,1'-isoindole]?
9-[[4-[(E)-1-(2',3',3',4',6,7'-hexamethylspiro[1,4-benzoxazine-2,1'-isoindole]-5-yl)but-1-en-2-yl]oxy-6-[(3E)-penta-1,3-dien-3-yl]oxy-1,3,5-triazin-2-yl]oxy]-2',3',3',4',7'-pentamethylspiro[benzo[f][1,4]benzoxazine-3,1'-isoindole] has a molecular weight of 922.14 g/mol, XLogP of 12.91, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[4-[(E)-1-(2',3',3',4',6,7'-hexamethylspiro[1,4-benzoxazine-2,1'-isoindole]-5-yl)but-1-en-2-yl]oxy-6-[(3E)-penta-1,3-dien-3-yl]oxy-1,3,5-triazin-2-yl]oxy]-2',3',3',4',7'-pentamethylspiro[benzo[f][1,4]benzoxazine-3,1'-isoindole] is sourced from PubChem (CID 142003836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).