3-[3-(4-ethylphenyl)phenyl]-9-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-9-phenylfluorene

C40H34 — CID 142385277

IUPAC3-[3-(4-ethylphenyl)phenyl]-9-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-9-phenylfluorene
SMILESC=C/C=C\C(=C/C)C1(c2ccccc2)c2ccccc2-c2cc(-c3cccc(-c4ccc(CC)cc4)c3)ccc21
InChIInChI=1S/C40H34/c1-4-7-16-34(6-3)40(35-17-9-8-10-18-35)38-20-12-11-19-36(38)37-28-33(25-26-39(37)40)32-15-13-14-31(27-32)30-23-21-29(5-2)22-24-30/h4,6-28H,1,5H2,2-3H3/b16-7-,34-6+
InChIKeyPZIWJBIWRXJZDB-GKFPTQDVSA-N
MW514.71 g/mol
LogP10.59
Rot. Bonds7

About 3-[3-(4-ethylphenyl)phenyl]-9-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-9-phenylfluorene

3-[3-(4-ethylphenyl)phenyl]-9-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-9-phenylfluorene (PubChem CID 142385277) has the molecular formula C40H34 and a molecular weight of 514.71 g/mol. Its IUPAC name is 3-[3-(4-ethylphenyl)phenyl]-9-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-9-phenylfluorene.

Molecular Properties

Compound Name3-[3-(4-ethylphenyl)phenyl]-9-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-9-phenylfluorene
PubChem CID142385277
Molecular FormulaC40H34
Molecular Weight514.71 g/mol
Exact Mass514.27
IUPAC Name3-[3-(4-ethylphenyl)phenyl]-9-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-9-phenylfluorene
SMILESC=C/C=C\C(=C/C)C1(c2ccccc2)c2ccccc2-c2cc(-c3cccc(-c4ccc(CC)cc4)c3)ccc21
InChIInChI=1S/C40H34/c1-4-7-16-34(6-3)40(35-17-9-8-10-18-35)38-20-12-11-19-36(38)37-28-33(25-26-39(37)40)32-15-13-14-31(27-32)30-23-21-29(5-2)22-24-30/h4,6-28H,1,5H2,2-3H3/b16-7-,34-6+
InChIKeyPZIWJBIWRXJZDB-GKFPTQDVSA-N
XLogP10.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.71
LogP ≤ 510.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-[(1Z)-buta-1,3-dienyl]-1-(4-ethylphenyl)-3-methyl-1-(4-methylphenyl)-6-phenylindene
CID 144938511
9-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-N-[4-[(2E)-2-pent-4-enylidene-1,5-diphenyl-3H-indol-7-yl]phenyl]-N,9-diphenylfluoren-2-amine
CID 145110271
9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-9-phenyl-N,N,3-tris(4-phenylphenyl)fluoren-2-amine
CID 142515593
N-[(3E,5Z,8E,9Z)-4-ethenyl-8-ethylidene-7-methylidenedodeca-3,5,9,11-tetraen-5-yl]methanimine;2-[3-(4-ethylphenyl)-9-phenylfluoren-9-yl]pyridine
CID 142385258
1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3,3-dimethyl-1-phenylinden-2-one
CID 138623375
3,9,9-triphenylfluorene
CID 140844354
(2E,3Z)-3-ethylidene-1-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1-phenyl-2-prop-2-enylideneindene
CID 175618612
1-ethyl-4-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]benzene
CID 142394610
3,3'-diphenyl-9,9'-spirobi[fluorene]
CID 58789520
ethane;1-ethyl-4-phenylbenzene;2,6,6,8,12,12-hexamethylindeno[1,2-b]fluorene;1-methyl-4-phenylbenzene;toluene;2,9,9-trimethylfluorene
CID 143843948
9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-9-phenyl-N-(4-phenylphenyl)-N-[3-[5-(3-phenylphenyl)naphtho[1,2-b][1]benzofuran-7-yl]phenyl]fluoren-2-amine
CID 155424049
9-(4-ethylphenyl)-9-phenylfluorene
CID 149284542

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-ethylphenyl)phenyl]-9-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-9-phenylfluorene?
The IUPAC name of 3-[3-(4-ethylphenyl)phenyl]-9-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-9-phenylfluorene (CID 142385277) is 3-[3-(4-ethylphenyl)phenyl]-9-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-9-phenylfluorene.
What is the SMILES notation for 3-[3-(4-ethylphenyl)phenyl]-9-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-9-phenylfluorene?
The canonical SMILES for 3-[3-(4-ethylphenyl)phenyl]-9-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-9-phenylfluorene is C=C/C=C\C(=C/C)C1(c2ccccc2)c2ccccc2-c2cc(-c3cccc(-c4ccc(CC)cc4)c3)ccc21.
What is the InChIKey of 3-[3-(4-ethylphenyl)phenyl]-9-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-9-phenylfluorene?
The InChIKey is PZIWJBIWRXJZDB-GKFPTQDVSA-N. The full InChI is InChI=1S/C40H34/c1-4-7-16-34(6-3)40(35-17-9-8-10-18-35)38-20-12-11-19-36(38)37-28-33(25-26-39(37)40)32-15-13-14-31(27-32)30-23-21-29(5-2)22-24-30/h4,6-28H,1,5H2,2-3H3/b16-7-,34-6+.
What are the key properties of 3-[3-(4-ethylphenyl)phenyl]-9-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-9-phenylfluorene?
3-[3-(4-ethylphenyl)phenyl]-9-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-9-phenylfluorene has a molecular weight of 514.71 g/mol, XLogP of 10.59, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-ethylphenyl)phenyl]-9-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-9-phenylfluorene is sourced from PubChem (CID 142385277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).