1-[3,5-bis[3-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]azulen-1-yl]phenyl]-3-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]azulene

C66H54O6 — CID 101271454

IUPAC1-[3,5-bis[3-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]azulen-1-yl]phenyl]-3-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]azulene
SMILESCOc1cc(/C=C/c2cc(-c3cc(-c4cc(/C=C/c5cc(OC)cc(OC)c5)c5cccccc4-5)cc(-c4cc(/C=C/c5cc(OC)cc(OC)c5)c5cccccc4-5)c3)c3cccccc2-3)cc(OC)c1
InChIInChI=1S/C66H54O6/c1-67-52-28-43(29-53(40-52)68-2)22-25-46-37-64(61-19-13-7-10-16-58(46)61)49-34-50(65-38-47(59-17-11-8-14-20-62(59)65)26-23-44-30-54(69-3)41-55(31-44)70-4)36-51(35-49)66-39-48(60-18-12-9-15-21-63(60)66)27-24-45-32-56(71-5)42-57(33-45)72-6/h7-42H,1-6H3/b25-22+,26-23+,27-24+
InChIKeyMLDVIWCZVKFKDL-NQXXUPRISA-N
MW943.15 g/mol
LogP16.56
Rot. Bonds15

About 1-[3,5-bis[3-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]azulen-1-yl]phenyl]-3-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]azulene

1-[3,5-bis[3-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]azulen-1-yl]phenyl]-3-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]azulene (PubChem CID 101271454) has the molecular formula C66H54O6 and a molecular weight of 943.15 g/mol. Its IUPAC name is 1-[3,5-bis[3-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]azulen-1-yl]phenyl]-3-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]azulene.

Molecular Properties

Compound Name1-[3,5-bis[3-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]azulen-1-yl]phenyl]-3-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]azulene
PubChem CID101271454
Molecular FormulaC66H54O6
Molecular Weight943.15 g/mol
Exact Mass942.39
IUPAC Name1-[3,5-bis[3-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]azulen-1-yl]phenyl]-3-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]azulene
SMILESCOc1cc(/C=C/c2cc(-c3cc(-c4cc(/C=C/c5cc(OC)cc(OC)c5)c5cccccc4-5)cc(-c4cc(/C=C/c5cc(OC)cc(OC)c5)c5cccccc4-5)c3)c3cccccc2-3)cc(OC)c1
InChIInChI=1S/C66H54O6/c1-67-52-28-43(29-53(40-52)68-2)22-25-46-37-64(61-19-13-7-10-16-58(46)61)49-34-50(65-38-47(59-17-11-8-14-20-62(59)65)26-23-44-30-54(69-3)41-55(31-44)70-4)36-51(35-49)66-39-48(60-18-12-9-15-21-63(60)66)27-24-45-32-56(71-5)42-57(33-45)72-6/h7-42H,1-6H3/b25-22+,26-23+,27-24+
InChIKeyMLDVIWCZVKFKDL-NQXXUPRISA-N
XLogP16.56
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500943.15
LogP ≤ 516.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3,5-bis[3-[(E)-2-(4-methylphenyl)ethenyl]azulen-1-yl]phenyl]-3-[(E)-2-(4-methylphenyl)ethenyl]azulene
CID 101271450
1-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-3,5-dimethoxybenzene
CID 139077239
1-[(E)-2-phenylethenyl]-3-[3-[(E)-2-phenylethenyl]azulen-1-yl]azulene
CID 11167038
1,3-dimethoxy-5-[(E)-2-[2-[(E)-2-[2-[tris[2-[(E)-2-[2-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]methyl]phenyl]ethenyl]phenyl]ethenyl]benzene
CID 22630542
2-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]naphthalene
CID 44563763
1,3-dimethoxy-5-[2-(4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)ethenyl]benzene
CID 57369399
3-[(E)-2-(2-hydroxyphenyl)ethenyl]-5-methoxyphenol
CID 102318988
1-[(Z)-2-(2,4-dimethoxyphenyl)ethenyl]-3,5-dimethoxybenzene
CID 6604874
3-(3,5-dimethoxyphenyl)-1-phenylprop-2-en-1-one
CID 54421018
1-[2-[2-[2-(3,5-dimethoxyphenyl)phenyl]ethynyl]phenyl]-3,5-dimethoxybenzene
CID 23727303
3-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-1-methylindole
CID 44516239
2-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-5-methoxyaniline
CID 69247793

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis[3-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]azulen-1-yl]phenyl]-3-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]azulene?
The IUPAC name of 1-[3,5-bis[3-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]azulen-1-yl]phenyl]-3-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]azulene (CID 101271454) is 1-[3,5-bis[3-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]azulen-1-yl]phenyl]-3-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]azulene.
What is the SMILES notation for 1-[3,5-bis[3-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]azulen-1-yl]phenyl]-3-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]azulene?
The canonical SMILES for 1-[3,5-bis[3-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]azulen-1-yl]phenyl]-3-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]azulene is COc1cc(/C=C/c2cc(-c3cc(-c4cc(/C=C/c5cc(OC)cc(OC)c5)c5cccccc4-5)cc(-c4cc(/C=C/c5cc(OC)cc(OC)c5)c5cccccc4-5)c3)c3cccccc2-3)cc(OC)c1.
What is the InChIKey of 1-[3,5-bis[3-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]azulen-1-yl]phenyl]-3-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]azulene?
The InChIKey is MLDVIWCZVKFKDL-NQXXUPRISA-N. The full InChI is InChI=1S/C66H54O6/c1-67-52-28-43(29-53(40-52)68-2)22-25-46-37-64(61-19-13-7-10-16-58(46)61)49-34-50(65-38-47(59-17-11-8-14-20-62(59)65)26-23-44-30-54(69-3)41-55(31-44)70-4)36-51(35-49)66-39-48(60-18-12-9-15-21-63(60)66)27-24-45-32-56(71-5)42-57(33-45)72-6/h7-42H,1-6H3/b25-22+,26-23+,27-24+.
What are the key properties of 1-[3,5-bis[3-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]azulen-1-yl]phenyl]-3-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]azulene?
1-[3,5-bis[3-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]azulen-1-yl]phenyl]-3-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]azulene has a molecular weight of 943.15 g/mol, XLogP of 16.56, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis[3-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]azulen-1-yl]phenyl]-3-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]azulene is sourced from PubChem (CID 101271454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).