(3Z)-hexa-1,3,5-triene;(3Z)-penta-1,3-diene;10-[4-[1-[4-[4-(4-phenoxazin-10-ylphenyl)triazol-1-yl]phenyl]triazol-4-yl]phenyl]phenoxazine

C57H46N8O2 — CID 144898681

IUPAC(3Z)-hexa-1,3,5-triene;(3Z)-penta-1,3-diene;10-[4-[1-[4-[4-(4-phenoxazin-10-ylphenyl)triazol-1-yl]phenyl]triazol-4-yl]phenyl]phenoxazine
SMILESC=C/C=C\C.C=C/C=C\C=C.c1ccc2c(c1)Oc1ccccc1N2c1ccc(-c2cn(-c3ccc(-n4cc(-c5ccc(N6c7ccccc7Oc7ccccc76)cc5)nn4)cc3)nn2)cc1
InChIInChI=1S/C46H30N8O2.C6H8.C5H8/c1-5-13-43-39(9-1)53(40-10-2-6-14-44(40)55-43)35-21-17-31(18-22-35)37-29-51(49-47-37)33-25-27-34(28-26-33)52-30-38(48-50-52)32-19-23-36(24-20-32)54-41-11-3-7-15-45(41)56-46-16-8-4-12-42(46)54;1-3-5-6-4-2;1-3-5-4-2/h1-30H;3-6H,1-2H2;3-5H,1H2,2H3/b;6-5-;5-4-
InChIKeyFOOJACLXPPMMDS-MKWHSGTLSA-N
MW875.05 g/mol
LogP15.00
Rot. Bonds9

About (3Z)-hexa-1,3,5-triene;(3Z)-penta-1,3-diene;10-[4-[1-[4-[4-(4-phenoxazin-10-ylphenyl)triazol-1-yl]phenyl]triazol-4-yl]phenyl]phenoxazine

(3Z)-hexa-1,3,5-triene;(3Z)-penta-1,3-diene;10-[4-[1-[4-[4-(4-phenoxazin-10-ylphenyl)triazol-1-yl]phenyl]triazol-4-yl]phenyl]phenoxazine (PubChem CID 144898681) has the molecular formula C57H46N8O2 and a molecular weight of 875.05 g/mol. Its IUPAC name is (3Z)-hexa-1,3,5-triene;(3Z)-penta-1,3-diene;10-[4-[1-[4-[4-(4-phenoxazin-10-ylphenyl)triazol-1-yl]phenyl]triazol-4-yl]phenyl]phenoxazine.

Molecular Properties

Compound Name(3Z)-hexa-1,3,5-triene;(3Z)-penta-1,3-diene;10-[4-[1-[4-[4-(4-phenoxazin-10-ylphenyl)triazol-1-yl]phenyl]triazol-4-yl]phenyl]phenoxazine
PubChem CID144898681
Molecular FormulaC57H46N8O2
Molecular Weight875.05 g/mol
Exact Mass874.37
IUPAC Name(3Z)-hexa-1,3,5-triene;(3Z)-penta-1,3-diene;10-[4-[1-[4-[4-(4-phenoxazin-10-ylphenyl)triazol-1-yl]phenyl]triazol-4-yl]phenyl]phenoxazine
SMILESC=C/C=C\C.C=C/C=C\C=C.c1ccc2c(c1)Oc1ccccc1N2c1ccc(-c2cn(-c3ccc(-n4cc(-c5ccc(N6c7ccccc7Oc7ccccc76)cc5)nn4)cc3)nn2)cc1
InChIInChI=1S/C46H30N8O2.C6H8.C5H8/c1-5-13-43-39(9-1)53(40-10-2-6-14-44(40)55-43)35-21-17-31(18-22-35)37-29-51(49-47-37)33-25-27-34(28-26-33)52-30-38(48-50-52)32-19-23-36(24-20-32)54-41-11-3-7-15-45(41)56-46-16-8-4-12-42(46)54;1-3-5-6-4-2;1-3-5-4-2/h1-30H;3-6H,1-2H2;3-5H,1H2,2H3/b;6-5-;5-4-
InChIKeyFOOJACLXPPMMDS-MKWHSGTLSA-N
XLogP15.00
TPSA86.36 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500875.05
LogP ≤ 515.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-hexa-1,3,5-triene;(3Z)-penta-1,3-diene;10-[4-[1-[4-[4-(4-phenoxazin-10-ylphenyl)triazol-1-yl]phenyl]triazol-4-yl]phenyl]phenoxazine?
The IUPAC name of (3Z)-hexa-1,3,5-triene;(3Z)-penta-1,3-diene;10-[4-[1-[4-[4-(4-phenoxazin-10-ylphenyl)triazol-1-yl]phenyl]triazol-4-yl]phenyl]phenoxazine (CID 144898681) is (3Z)-hexa-1,3,5-triene;(3Z)-penta-1,3-diene;10-[4-[1-[4-[4-(4-phenoxazin-10-ylphenyl)triazol-1-yl]phenyl]triazol-4-yl]phenyl]phenoxazine.
What is the SMILES notation for (3Z)-hexa-1,3,5-triene;(3Z)-penta-1,3-diene;10-[4-[1-[4-[4-(4-phenoxazin-10-ylphenyl)triazol-1-yl]phenyl]triazol-4-yl]phenyl]phenoxazine?
The canonical SMILES for (3Z)-hexa-1,3,5-triene;(3Z)-penta-1,3-diene;10-[4-[1-[4-[4-(4-phenoxazin-10-ylphenyl)triazol-1-yl]phenyl]triazol-4-yl]phenyl]phenoxazine is C=C/C=C\C.C=C/C=C\C=C.c1ccc2c(c1)Oc1ccccc1N2c1ccc(-c2cn(-c3ccc(-n4cc(-c5ccc(N6c7ccccc7Oc7ccccc76)cc5)nn4)cc3)nn2)cc1.
What is the InChIKey of (3Z)-hexa-1,3,5-triene;(3Z)-penta-1,3-diene;10-[4-[1-[4-[4-(4-phenoxazin-10-ylphenyl)triazol-1-yl]phenyl]triazol-4-yl]phenyl]phenoxazine?
The InChIKey is FOOJACLXPPMMDS-MKWHSGTLSA-N. The full InChI is InChI=1S/C46H30N8O2.C6H8.C5H8/c1-5-13-43-39(9-1)53(40-10-2-6-14-44(40)55-43)35-21-17-31(18-22-35)37-29-51(49-47-37)33-25-27-34(28-26-33)52-30-38(48-50-52)32-19-23-36(24-20-32)54-41-11-3-7-15-45(41)56-46-16-8-4-12-42(46)54;1-3-5-6-4-2;1-3-5-4-2/h1-30H;3-6H,1-2H2;3-5H,1H2,2H3/b;6-5-;5-4-.
What are the key properties of (3Z)-hexa-1,3,5-triene;(3Z)-penta-1,3-diene;10-[4-[1-[4-[4-(4-phenoxazin-10-ylphenyl)triazol-1-yl]phenyl]triazol-4-yl]phenyl]phenoxazine?
(3Z)-hexa-1,3,5-triene;(3Z)-penta-1,3-diene;10-[4-[1-[4-[4-(4-phenoxazin-10-ylphenyl)triazol-1-yl]phenyl]triazol-4-yl]phenyl]phenoxazine has a molecular weight of 875.05 g/mol, XLogP of 15.00, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-hexa-1,3,5-triene;(3Z)-penta-1,3-diene;10-[4-[1-[4-[4-(4-phenoxazin-10-ylphenyl)triazol-1-yl]phenyl]triazol-4-yl]phenyl]phenoxazine is sourced from PubChem (CID 144898681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).