2-benzyl-10-[(3E,5E)-6-phenylhepta-1,3,5-trien-3-yl]-9-(4-phenylphenyl)anthracene;ethane

C48H42 — CID 143575842

IUPAC2-benzyl-10-[(3E,5E)-6-phenylhepta-1,3,5-trien-3-yl]-9-(4-phenylphenyl)anthracene;ethane
SMILESC=C/C(=C\C=C(/C)c1ccccc1)c1c2ccccc2c(-c2ccc(-c3ccccc3)cc2)c2cc(Cc3ccccc3)ccc12.CC
InChIInChI=1S/C46H36.C2H6/c1-3-36(25-23-33(2)37-17-9-5-10-18-37)45-41-21-13-14-22-42(41)46(40-28-26-39(27-29-40)38-19-11-6-12-20-38)44-32-35(24-30-43(44)45)31-34-15-7-4-8-16-34;1-2/h3-30,32H,1,31H2,2H3;1-2H3/b33-23+,36-25+;
InChIKeyXJZMCBCHVHHNBR-BEMJRZHZSA-N
MW618.86 g/mol
LogP13.62
Rot. Bonds8

About 2-benzyl-10-[(3E,5E)-6-phenylhepta-1,3,5-trien-3-yl]-9-(4-phenylphenyl)anthracene;ethane

2-benzyl-10-[(3E,5E)-6-phenylhepta-1,3,5-trien-3-yl]-9-(4-phenylphenyl)anthracene;ethane (PubChem CID 143575842) has the molecular formula C48H42 and a molecular weight of 618.86 g/mol. Its IUPAC name is 2-benzyl-10-[(3E,5E)-6-phenylhepta-1,3,5-trien-3-yl]-9-(4-phenylphenyl)anthracene;ethane.

Molecular Properties

Compound Name2-benzyl-10-[(3E,5E)-6-phenylhepta-1,3,5-trien-3-yl]-9-(4-phenylphenyl)anthracene;ethane
PubChem CID143575842
Molecular FormulaC48H42
Molecular Weight618.86 g/mol
Exact Mass618.33
IUPAC Name2-benzyl-10-[(3E,5E)-6-phenylhepta-1,3,5-trien-3-yl]-9-(4-phenylphenyl)anthracene;ethane
SMILESC=C/C(=C\C=C(/C)c1ccccc1)c1c2ccccc2c(-c2ccc(-c3ccccc3)cc2)c2cc(Cc3ccccc3)ccc12.CC
InChIInChI=1S/C46H36.C2H6/c1-3-36(25-23-33(2)37-17-9-5-10-18-37)45-41-21-13-14-22-42(41)46(40-28-26-39(27-29-40)38-19-11-6-12-20-38)44-32-35(24-30-43(44)45)31-34-15-7-4-8-16-34;1-2/h3-30,32H,1,31H2,2H3;1-2H3/b33-23+,36-25+;
InChIKeyXJZMCBCHVHHNBR-BEMJRZHZSA-N
XLogP13.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.86
LogP ≤ 513.62
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'}

Analyze 2-benzyl-10-[(3E,5E)-6-phenylhepta-1,3,5-trien-3-yl]-9-(4-phenylphenyl)anthracene;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-10-[(3E,5E)-6-phenylhepta-1,3,5-trien-3-yl]-9-(4-phenylphenyl)anthracene;ethane?
The IUPAC name of 2-benzyl-10-[(3E,5E)-6-phenylhepta-1,3,5-trien-3-yl]-9-(4-phenylphenyl)anthracene;ethane (CID 143575842) is 2-benzyl-10-[(3E,5E)-6-phenylhepta-1,3,5-trien-3-yl]-9-(4-phenylphenyl)anthracene;ethane.
What is the SMILES notation for 2-benzyl-10-[(3E,5E)-6-phenylhepta-1,3,5-trien-3-yl]-9-(4-phenylphenyl)anthracene;ethane?
The canonical SMILES for 2-benzyl-10-[(3E,5E)-6-phenylhepta-1,3,5-trien-3-yl]-9-(4-phenylphenyl)anthracene;ethane is C=C/C(=C\C=C(/C)c1ccccc1)c1c2ccccc2c(-c2ccc(-c3ccccc3)cc2)c2cc(Cc3ccccc3)ccc12.CC.
What is the InChIKey of 2-benzyl-10-[(3E,5E)-6-phenylhepta-1,3,5-trien-3-yl]-9-(4-phenylphenyl)anthracene;ethane?
The InChIKey is XJZMCBCHVHHNBR-BEMJRZHZSA-N. The full InChI is InChI=1S/C46H36.C2H6/c1-3-36(25-23-33(2)37-17-9-5-10-18-37)45-41-21-13-14-22-42(41)46(40-28-26-39(27-29-40)38-19-11-6-12-20-38)44-32-35(24-30-43(44)45)31-34-15-7-4-8-16-34;1-2/h3-30,32H,1,31H2,2H3;1-2H3/b33-23+,36-25+;.
What are the key properties of 2-benzyl-10-[(3E,5E)-6-phenylhepta-1,3,5-trien-3-yl]-9-(4-phenylphenyl)anthracene;ethane?
2-benzyl-10-[(3E,5E)-6-phenylhepta-1,3,5-trien-3-yl]-9-(4-phenylphenyl)anthracene;ethane has a molecular weight of 618.86 g/mol, XLogP of 13.62, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-10-[(3E,5E)-6-phenylhepta-1,3,5-trien-3-yl]-9-(4-phenylphenyl)anthracene;ethane is sourced from PubChem (CID 143575842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).