1-[3,5-bis[3-[(E)-2-(4-methylphenyl)ethenyl]azulen-1-yl]phenyl]-3-[(E)-2-(4-methylphenyl)ethenyl]azulene

C63H48 — CID 101271450

IUPAC1-[3,5-bis[3-[(E)-2-(4-methylphenyl)ethenyl]azulen-1-yl]phenyl]-3-[(E)-2-(4-methylphenyl)ethenyl]azulene
SMILESCc1ccc(/C=C/c2cc(-c3cc(-c4cc(/C=C/c5ccc(C)cc5)c5cccccc4-5)cc(-c4cc(/C=C/c5ccc(C)cc5)c5cccccc4-5)c3)c3cccccc2-3)cc1
InChIInChI=1S/C63H48/c1-43-19-25-46(26-20-43)31-34-49-40-61(58-16-10-4-7-13-55(49)58)52-37-53(62-41-50(56-14-8-5-11-17-59(56)62)35-32-47-27-21-44(2)22-28-47)39-54(38-52)63-42-51(57-15-9-6-12-18-60(57)63)36-33-48-29-23-45(3)24-30-48/h4-42H,1-3H3/b34-31+,35-32+,36-33+
InChIKeyOZVQACWAWCIVJB-JCLOTSFOSA-N
MW805.08 g/mol
LogP17.44
Rot. Bonds9

About 1-[3,5-bis[3-[(E)-2-(4-methylphenyl)ethenyl]azulen-1-yl]phenyl]-3-[(E)-2-(4-methylphenyl)ethenyl]azulene

1-[3,5-bis[3-[(E)-2-(4-methylphenyl)ethenyl]azulen-1-yl]phenyl]-3-[(E)-2-(4-methylphenyl)ethenyl]azulene (PubChem CID 101271450) has the molecular formula C63H48 and a molecular weight of 805.08 g/mol. Its IUPAC name is 1-[3,5-bis[3-[(E)-2-(4-methylphenyl)ethenyl]azulen-1-yl]phenyl]-3-[(E)-2-(4-methylphenyl)ethenyl]azulene.

Molecular Properties

Compound Name1-[3,5-bis[3-[(E)-2-(4-methylphenyl)ethenyl]azulen-1-yl]phenyl]-3-[(E)-2-(4-methylphenyl)ethenyl]azulene
PubChem CID101271450
Molecular FormulaC63H48
Molecular Weight805.08 g/mol
Exact Mass804.38
IUPAC Name1-[3,5-bis[3-[(E)-2-(4-methylphenyl)ethenyl]azulen-1-yl]phenyl]-3-[(E)-2-(4-methylphenyl)ethenyl]azulene
SMILESCc1ccc(/C=C/c2cc(-c3cc(-c4cc(/C=C/c5ccc(C)cc5)c5cccccc4-5)cc(-c4cc(/C=C/c5ccc(C)cc5)c5cccccc4-5)c3)c3cccccc2-3)cc1
InChIInChI=1S/C63H48/c1-43-19-25-46(26-20-43)31-34-49-40-61(58-16-10-4-7-13-55(49)58)52-37-53(62-41-50(56-14-8-5-11-17-59(56)62)35-32-47-27-21-44(2)22-28-47)39-54(38-52)63-42-51(57-15-9-6-12-18-60(57)63)36-33-48-29-23-45(3)24-30-48/h4-42H,1-3H3/b34-31+,35-32+,36-33+
InChIKeyOZVQACWAWCIVJB-JCLOTSFOSA-N
XLogP17.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.08
LogP ≤ 517.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis[3-[(E)-2-(4-methylphenyl)ethenyl]azulen-1-yl]phenyl]-3-[(E)-2-(4-methylphenyl)ethenyl]azulene?
The IUPAC name of 1-[3,5-bis[3-[(E)-2-(4-methylphenyl)ethenyl]azulen-1-yl]phenyl]-3-[(E)-2-(4-methylphenyl)ethenyl]azulene (CID 101271450) is 1-[3,5-bis[3-[(E)-2-(4-methylphenyl)ethenyl]azulen-1-yl]phenyl]-3-[(E)-2-(4-methylphenyl)ethenyl]azulene.
What is the SMILES notation for 1-[3,5-bis[3-[(E)-2-(4-methylphenyl)ethenyl]azulen-1-yl]phenyl]-3-[(E)-2-(4-methylphenyl)ethenyl]azulene?
The canonical SMILES for 1-[3,5-bis[3-[(E)-2-(4-methylphenyl)ethenyl]azulen-1-yl]phenyl]-3-[(E)-2-(4-methylphenyl)ethenyl]azulene is Cc1ccc(/C=C/c2cc(-c3cc(-c4cc(/C=C/c5ccc(C)cc5)c5cccccc4-5)cc(-c4cc(/C=C/c5ccc(C)cc5)c5cccccc4-5)c3)c3cccccc2-3)cc1.
What is the InChIKey of 1-[3,5-bis[3-[(E)-2-(4-methylphenyl)ethenyl]azulen-1-yl]phenyl]-3-[(E)-2-(4-methylphenyl)ethenyl]azulene?
The InChIKey is OZVQACWAWCIVJB-JCLOTSFOSA-N. The full InChI is InChI=1S/C63H48/c1-43-19-25-46(26-20-43)31-34-49-40-61(58-16-10-4-7-13-55(49)58)52-37-53(62-41-50(56-14-8-5-11-17-59(56)62)35-32-47-27-21-44(2)22-28-47)39-54(38-52)63-42-51(57-15-9-6-12-18-60(57)63)36-33-48-29-23-45(3)24-30-48/h4-42H,1-3H3/b34-31+,35-32+,36-33+.
What are the key properties of 1-[3,5-bis[3-[(E)-2-(4-methylphenyl)ethenyl]azulen-1-yl]phenyl]-3-[(E)-2-(4-methylphenyl)ethenyl]azulene?
1-[3,5-bis[3-[(E)-2-(4-methylphenyl)ethenyl]azulen-1-yl]phenyl]-3-[(E)-2-(4-methylphenyl)ethenyl]azulene has a molecular weight of 805.08 g/mol, XLogP of 17.44, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis[3-[(E)-2-(4-methylphenyl)ethenyl]azulen-1-yl]phenyl]-3-[(E)-2-(4-methylphenyl)ethenyl]azulene is sourced from PubChem (CID 101271450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).