bis(bicyclo[2.2.0]hexa-1,3,5-triene);3,4-bis(2-ethynyl-4-phenoxyphenyl)-2-(2-ethynylphenyl)-5-phenylcyclopenta-2,4-dien-1-one

C59H36O3 — CID 87849123

IUPACbis(bicyclo[2.2.0]hexa-1,3,5-triene);3,4-bis(2-ethynyl-4-phenoxyphenyl)-2-(2-ethynylphenyl)-5-phenylcyclopenta-2,4-dien-1-one
SMILESC#Cc1cc(Oc2ccccc2)ccc1C1=C(c2ccccc2)C(=O)C(c2ccccc2C#C)=C1c1ccc(Oc2ccccc2)cc1C#C.c1cc2ccc1-2.c1cc2ccc1-2
InChIInChI=1S/C47H28O3.2C6H4/c1-4-32-18-16-17-25-40(32)46-45(42-29-27-39(31-34(42)6-3)50-37-23-14-9-15-24-37)44(43(47(46)48)35-19-10-7-11-20-35)41-28-26-38(30-33(41)5-2)49-36-21-12-8-13-22-36;2*1-2-6-4-3-5(1)6/h1-3,7-31H;2*1-4H
InChIKeySNYWDLXWNFWCTD-UHFFFAOYSA-N
MW792.93 g/mol
LogP13.65
Rot. Bonds8

About bis(bicyclo[2.2.0]hexa-1,3,5-triene);3,4-bis(2-ethynyl-4-phenoxyphenyl)-2-(2-ethynylphenyl)-5-phenylcyclopenta-2,4-dien-1-one

bis(bicyclo[2.2.0]hexa-1,3,5-triene);3,4-bis(2-ethynyl-4-phenoxyphenyl)-2-(2-ethynylphenyl)-5-phenylcyclopenta-2,4-dien-1-one (PubChem CID 87849123) has the molecular formula C59H36O3 and a molecular weight of 792.93 g/mol. Its IUPAC name is bis(bicyclo[2.2.0]hexa-1,3,5-triene);3,4-bis(2-ethynyl-4-phenoxyphenyl)-2-(2-ethynylphenyl)-5-phenylcyclopenta-2,4-dien-1-one.

Molecular Properties

Compound Namebis(bicyclo[2.2.0]hexa-1,3,5-triene);3,4-bis(2-ethynyl-4-phenoxyphenyl)-2-(2-ethynylphenyl)-5-phenylcyclopenta-2,4-dien-1-one
PubChem CID87849123
Molecular FormulaC59H36O3
Molecular Weight792.93 g/mol
Exact Mass792.27
IUPAC Namebis(bicyclo[2.2.0]hexa-1,3,5-triene);3,4-bis(2-ethynyl-4-phenoxyphenyl)-2-(2-ethynylphenyl)-5-phenylcyclopenta-2,4-dien-1-one
SMILESC#Cc1cc(Oc2ccccc2)ccc1C1=C(c2ccccc2)C(=O)C(c2ccccc2C#C)=C1c1ccc(Oc2ccccc2)cc1C#C.c1cc2ccc1-2.c1cc2ccc1-2
InChIInChI=1S/C47H28O3.2C6H4/c1-4-32-18-16-17-25-40(32)46-45(42-29-27-39(31-34(42)6-3)50-37-23-14-9-15-24-37)44(43(47(46)48)35-19-10-7-11-20-35)41-28-26-38(30-33(41)5-2)49-36-21-12-8-13-22-36;2*1-2-6-4-3-5(1)6/h1-3,7-31H;2*1-4H
InChIKeySNYWDLXWNFWCTD-UHFFFAOYSA-N
XLogP13.65
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.93
LogP ≤ 513.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(bicyclo[2.2.0]hexa-1,3,5-triene);3,4-bis(2-ethynyl-4-phenoxyphenyl)-2-(2-ethynylphenyl)-5-phenylcyclopenta-2,4-dien-1-one?
The IUPAC name of bis(bicyclo[2.2.0]hexa-1,3,5-triene);3,4-bis(2-ethynyl-4-phenoxyphenyl)-2-(2-ethynylphenyl)-5-phenylcyclopenta-2,4-dien-1-one (CID 87849123) is bis(bicyclo[2.2.0]hexa-1,3,5-triene);3,4-bis(2-ethynyl-4-phenoxyphenyl)-2-(2-ethynylphenyl)-5-phenylcyclopenta-2,4-dien-1-one.
What is the SMILES notation for bis(bicyclo[2.2.0]hexa-1,3,5-triene);3,4-bis(2-ethynyl-4-phenoxyphenyl)-2-(2-ethynylphenyl)-5-phenylcyclopenta-2,4-dien-1-one?
The canonical SMILES for bis(bicyclo[2.2.0]hexa-1,3,5-triene);3,4-bis(2-ethynyl-4-phenoxyphenyl)-2-(2-ethynylphenyl)-5-phenylcyclopenta-2,4-dien-1-one is C#Cc1cc(Oc2ccccc2)ccc1C1=C(c2ccccc2)C(=O)C(c2ccccc2C#C)=C1c1ccc(Oc2ccccc2)cc1C#C.c1cc2ccc1-2.c1cc2ccc1-2.
What is the InChIKey of bis(bicyclo[2.2.0]hexa-1,3,5-triene);3,4-bis(2-ethynyl-4-phenoxyphenyl)-2-(2-ethynylphenyl)-5-phenylcyclopenta-2,4-dien-1-one?
The InChIKey is SNYWDLXWNFWCTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H28O3.2C6H4/c1-4-32-18-16-17-25-40(32)46-45(42-29-27-39(31-34(42)6-3)50-37-23-14-9-15-24-37)44(43(47(46)48)35-19-10-7-11-20-35)41-28-26-38(30-33(41)5-2)49-36-21-12-8-13-22-36;2*1-2-6-4-3-5(1)6/h1-3,7-31H;2*1-4H.
What are the key properties of bis(bicyclo[2.2.0]hexa-1,3,5-triene);3,4-bis(2-ethynyl-4-phenoxyphenyl)-2-(2-ethynylphenyl)-5-phenylcyclopenta-2,4-dien-1-one?
bis(bicyclo[2.2.0]hexa-1,3,5-triene);3,4-bis(2-ethynyl-4-phenoxyphenyl)-2-(2-ethynylphenyl)-5-phenylcyclopenta-2,4-dien-1-one has a molecular weight of 792.93 g/mol, XLogP of 13.65, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(bicyclo[2.2.0]hexa-1,3,5-triene);3,4-bis(2-ethynyl-4-phenoxyphenyl)-2-(2-ethynylphenyl)-5-phenylcyclopenta-2,4-dien-1-one is sourced from PubChem (CID 87849123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).