ethane;9-[(E)-2-phenylethenyl]anthracene;1-[(E)-2-phenylethenyl]-2,3-dihydronaphthalene

C44H44 — CID 161115342

IUPACethane;9-[(E)-2-phenylethenyl]anthracene;1-[(E)-2-phenylethenyl]-2,3-dihydronaphthalene
SMILESC(=C/c1c2ccccc2cc2ccccc12)\c1ccccc1.C1=c2ccccc2=C(/C=C/c2ccccc2)CC1.CC.CC
InChIInChI=1S/C22H16.C18H16.2C2H6/c1-2-8-17(9-3-1)14-15-22-20-12-6-4-10-18(20)16-19-11-5-7-13-21(19)22;1-2-7-15(8-3-1)13-14-17-11-6-10-16-9-4-5-12-18(16)17;2*1-2/h1-16H;1-5,7-10,12-14H,6,11H2;2*1-2H3/b15-14+;14-13+;;
InChIKeyUKFZMCRNTRDVDQ-LTTLXZRJSA-N
MW572.84 g/mol
LogP11.34
Rot. Bonds4

About ethane;9-[(E)-2-phenylethenyl]anthracene;1-[(E)-2-phenylethenyl]-2,3-dihydronaphthalene

ethane;9-[(E)-2-phenylethenyl]anthracene;1-[(E)-2-phenylethenyl]-2,3-dihydronaphthalene (PubChem CID 161115342) has the molecular formula C44H44 and a molecular weight of 572.84 g/mol. Its IUPAC name is ethane;9-[(E)-2-phenylethenyl]anthracene;1-[(E)-2-phenylethenyl]-2,3-dihydronaphthalene.

Molecular Properties

Compound Nameethane;9-[(E)-2-phenylethenyl]anthracene;1-[(E)-2-phenylethenyl]-2,3-dihydronaphthalene
PubChem CID161115342
Molecular FormulaC44H44
Molecular Weight572.84 g/mol
Exact Mass572.34
IUPAC Nameethane;9-[(E)-2-phenylethenyl]anthracene;1-[(E)-2-phenylethenyl]-2,3-dihydronaphthalene
SMILESC(=C/c1c2ccccc2cc2ccccc12)\c1ccccc1.C1=c2ccccc2=C(/C=C/c2ccccc2)CC1.CC.CC
InChIInChI=1S/C22H16.C18H16.2C2H6/c1-2-8-17(9-3-1)14-15-22-20-12-6-4-10-18(20)16-19-11-5-7-13-21(19)22;1-2-7-15(8-3-1)13-14-17-11-6-10-16-9-4-5-12-18(16)17;2*1-2/h1-16H;1-5,7-10,12-14H,6,11H2;2*1-2H3/b15-14+;14-13+;;
InChIKeyUKFZMCRNTRDVDQ-LTTLXZRJSA-N
XLogP11.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.84
LogP ≤ 511.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

9-[(1Z,3E)-4-phenylbuta-1,3-dienyl]anthracene
CID 101210227
9-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]anthracene
CID 25028120
4-[(E)-2-anthracen-9-ylethenyl]benzonitrile
CID 5378650
1-(2-phenylethenyl)naphthalen-2-amine
CID 68840486
CID 67900431
CID 67900431
9-[(E)-2-naphthalen-1-ylethenyl]anthracene
CID 139205427
9-(2-naphthalen-1-ylethenyl)anthracene
CID 630261
9-(3-bromoprop-1-enyl)anthracene
CID 169476418
methanethiol;1-methyl-2,3-dihydronaphthalene
CID 143782367
9-bromo-10-[(E)-2-phenylethenyl]anthracene
CID 102276385
9-pent-1-enylanthracene
CID 173045692
2,3-bis(2-anthracen-9-ylethenyl)quinoxaline
CID 139835703

Frequently Asked Questions

What is the IUPAC name of ethane;9-[(E)-2-phenylethenyl]anthracene;1-[(E)-2-phenylethenyl]-2,3-dihydronaphthalene?
The IUPAC name of ethane;9-[(E)-2-phenylethenyl]anthracene;1-[(E)-2-phenylethenyl]-2,3-dihydronaphthalene (CID 161115342) is ethane;9-[(E)-2-phenylethenyl]anthracene;1-[(E)-2-phenylethenyl]-2,3-dihydronaphthalene.
What is the SMILES notation for ethane;9-[(E)-2-phenylethenyl]anthracene;1-[(E)-2-phenylethenyl]-2,3-dihydronaphthalene?
The canonical SMILES for ethane;9-[(E)-2-phenylethenyl]anthracene;1-[(E)-2-phenylethenyl]-2,3-dihydronaphthalene is C(=C/c1c2ccccc2cc2ccccc12)\c1ccccc1.C1=c2ccccc2=C(/C=C/c2ccccc2)CC1.CC.CC.
What is the InChIKey of ethane;9-[(E)-2-phenylethenyl]anthracene;1-[(E)-2-phenylethenyl]-2,3-dihydronaphthalene?
The InChIKey is UKFZMCRNTRDVDQ-LTTLXZRJSA-N. The full InChI is InChI=1S/C22H16.C18H16.2C2H6/c1-2-8-17(9-3-1)14-15-22-20-12-6-4-10-18(20)16-19-11-5-7-13-21(19)22;1-2-7-15(8-3-1)13-14-17-11-6-10-16-9-4-5-12-18(16)17;2*1-2/h1-16H;1-5,7-10,12-14H,6,11H2;2*1-2H3/b15-14+;14-13+;;.
What are the key properties of ethane;9-[(E)-2-phenylethenyl]anthracene;1-[(E)-2-phenylethenyl]-2,3-dihydronaphthalene?
ethane;9-[(E)-2-phenylethenyl]anthracene;1-[(E)-2-phenylethenyl]-2,3-dihydronaphthalene has a molecular weight of 572.84 g/mol, XLogP of 11.34, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;9-[(E)-2-phenylethenyl]anthracene;1-[(E)-2-phenylethenyl]-2,3-dihydronaphthalene is sourced from PubChem (CID 161115342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).