ethane;9-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-10-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]anthracene

C39H38 — CID 168994151

IUPACethane;9-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-10-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]anthracene
SMILESC=C/C(=C\C)c1ccc(-c2c3ccccc3c(-c3cccc(C(/C=C\C)=C/C)c3)c3ccccc23)cc1.CC
InChIInChI=1S/C37H32.C2H6/c1-5-14-27(8-4)30-15-13-16-31(25-30)37-34-19-11-9-17-32(34)36(33-18-10-12-20-35(33)37)29-23-21-28(22-24-29)26(6-2)7-3;1-2/h5-25H,2H2,1,3-4H3;1-2H3/b14-5-,26-7+,27-8+;
InChIKeyNRGSHOIVHVZTST-DXDNWFHRSA-N
MW506.73 g/mol
LogP11.92
Rot. Bonds6

About ethane;9-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-10-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]anthracene

ethane;9-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-10-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]anthracene (PubChem CID 168994151) has the molecular formula C39H38 and a molecular weight of 506.73 g/mol. Its IUPAC name is ethane;9-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-10-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]anthracene.

Molecular Properties

Compound Nameethane;9-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-10-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]anthracene
PubChem CID168994151
Molecular FormulaC39H38
Molecular Weight506.73 g/mol
Exact Mass506.30
IUPAC Nameethane;9-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-10-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]anthracene
SMILESC=C/C(=C\C)c1ccc(-c2c3ccccc3c(-c3cccc(C(/C=C\C)=C/C)c3)c3ccccc23)cc1.CC
InChIInChI=1S/C37H32.C2H6/c1-5-14-27(8-4)30-15-13-16-31(25-30)37-34-19-11-9-17-32(34)36(33-18-10-12-20-35(33)37)29-23-21-28(22-24-29)26(6-2)7-3;1-2/h5-25H,2H2,1,3-4H3;1-2H3/b14-5-,26-7+,27-8+;
InChIKeyNRGSHOIVHVZTST-DXDNWFHRSA-N
XLogP11.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.73
LogP ≤ 511.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;9-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-10-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]anthracene?
The IUPAC name of ethane;9-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-10-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]anthracene (CID 168994151) is ethane;9-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-10-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]anthracene.
What is the SMILES notation for ethane;9-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-10-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]anthracene?
The canonical SMILES for ethane;9-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-10-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]anthracene is C=C/C(=C\C)c1ccc(-c2c3ccccc3c(-c3cccc(C(/C=C\C)=C/C)c3)c3ccccc23)cc1.CC.
What is the InChIKey of ethane;9-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-10-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]anthracene?
The InChIKey is NRGSHOIVHVZTST-DXDNWFHRSA-N. The full InChI is InChI=1S/C37H32.C2H6/c1-5-14-27(8-4)30-15-13-16-31(25-30)37-34-19-11-9-17-32(34)36(33-18-10-12-20-35(33)37)29-23-21-28(22-24-29)26(6-2)7-3;1-2/h5-25H,2H2,1,3-4H3;1-2H3/b14-5-,26-7+,27-8+;.
What are the key properties of ethane;9-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-10-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]anthracene?
ethane;9-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-10-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]anthracene has a molecular weight of 506.73 g/mol, XLogP of 11.92, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;9-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-10-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]anthracene is sourced from PubChem (CID 168994151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).