2-[3-[(3E)-penta-1,3-dien-3-yl]phenyl]triphenylene

C29H22 — CID 142607186

IUPAC2-[3-[(3E)-penta-1,3-dien-3-yl]phenyl]triphenylene
SMILESC=C/C(=C\C)c1cccc(-c2ccc3c4ccccc4c4ccccc4c3c2)c1
InChIInChI=1S/C29H22/c1-3-20(4-2)21-10-9-11-22(18-21)23-16-17-28-26-14-6-5-12-24(26)25-13-7-8-15-27(25)29(28)19-23/h3-19H,1H2,2H3/b20-4+
InChIKeyGVMDDRYHVPYGNY-LRNAUUFOSA-N
MW370.50 g/mol
LogP8.40
Rot. Bonds3

About 2-[3-[(3E)-penta-1,3-dien-3-yl]phenyl]triphenylene

2-[3-[(3E)-penta-1,3-dien-3-yl]phenyl]triphenylene (PubChem CID 142607186) has the molecular formula C29H22 and a molecular weight of 370.50 g/mol. Its IUPAC name is 2-[3-[(3E)-penta-1,3-dien-3-yl]phenyl]triphenylene.

Molecular Properties

Compound Name2-[3-[(3E)-penta-1,3-dien-3-yl]phenyl]triphenylene
PubChem CID142607186
Molecular FormulaC29H22
Molecular Weight370.50 g/mol
Exact Mass370.17
IUPAC Name2-[3-[(3E)-penta-1,3-dien-3-yl]phenyl]triphenylene
SMILESC=C/C(=C\C)c1cccc(-c2ccc3c4ccccc4c4ccccc4c3c2)c1
InChIInChI=1S/C29H22/c1-3-20(4-2)21-10-9-11-22(18-21)23-16-17-28-26-14-6-5-12-24(26)25-13-7-8-15-27(25)29(28)19-23/h3-19H,1H2,2H3/b20-4+
InChIKeyGVMDDRYHVPYGNY-LRNAUUFOSA-N
XLogP8.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.50
LogP ≤ 58.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-[3-[(3E)-penta-1,3-dien-3-yl]phenyl]dibenzofuran
CID 144925010
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
3-[9-[4-[3-[(3E)-penta-1,3-dien-3-yl]phenyl]phenyl]carbazol-3-yl]-9-(2-phenylphenyl)carbazole
CID 171812828
2-[3-(1,2,2-triphenylethenyl)phenyl]triphenylene
CID 58472030
1-[3-[3-[(3E)-penta-1,3-dien-3-yl]phenyl]phenyl]-N-[1-(4-phenylphenyl)ethenyl]ethanimine
CID 142394381
1-[(3E)-hexa-1,3-dien-3-yl]-3-phenylbenzene
CID 143872310
1-[(E)-but-2-en-2-yl]-3-[(3E)-penta-1,3-dien-3-yl]benzene
CID 145141155
1-[(2E,4Z)-hexa-2,4-dien-3-yl]-3-(4-methylphenyl)benzene;1-[(3E)-hexa-1,3,5-trien-3-yl]-3-(4-methylphenyl)benzene;1-methyl-4-(4-methylphenyl)benzene;bis(1-methyl-4-(3-phenylphenyl)benzene)
CID 142053995
2-phenyl-7-(3-phenylphenyl)triphenylene
CID 140787387
ethane;1-[(2E,4Z)-hexa-2,4-dien-3-yl]-3-phenylbenzene
CID 145073107
1-[(2E,4Z)-hexa-2,4-dien-3-yl]-3-phenylbenzene;methane
CID 144938526
N'-[1-(4-phenylphenyl)ethenyl]-N-[1-(4-phenylphenyl)ethylidene]-3-triphenylen-2-ylbenzenecarboximidamide
CID 167132034

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3E)-penta-1,3-dien-3-yl]phenyl]triphenylene?
The IUPAC name of 2-[3-[(3E)-penta-1,3-dien-3-yl]phenyl]triphenylene (CID 142607186) is 2-[3-[(3E)-penta-1,3-dien-3-yl]phenyl]triphenylene.
What is the SMILES notation for 2-[3-[(3E)-penta-1,3-dien-3-yl]phenyl]triphenylene?
The canonical SMILES for 2-[3-[(3E)-penta-1,3-dien-3-yl]phenyl]triphenylene is C=C/C(=C\C)c1cccc(-c2ccc3c4ccccc4c4ccccc4c3c2)c1.
What is the InChIKey of 2-[3-[(3E)-penta-1,3-dien-3-yl]phenyl]triphenylene?
The InChIKey is GVMDDRYHVPYGNY-LRNAUUFOSA-N. The full InChI is InChI=1S/C29H22/c1-3-20(4-2)21-10-9-11-22(18-21)23-16-17-28-26-14-6-5-12-24(26)25-13-7-8-15-27(25)29(28)19-23/h3-19H,1H2,2H3/b20-4+.
What are the key properties of 2-[3-[(3E)-penta-1,3-dien-3-yl]phenyl]triphenylene?
2-[3-[(3E)-penta-1,3-dien-3-yl]phenyl]triphenylene has a molecular weight of 370.50 g/mol, XLogP of 8.40, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3E)-penta-1,3-dien-3-yl]phenyl]triphenylene is sourced from PubChem (CID 142607186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).