9-[(3E)-penta-1,3-dien-3-yl]-10-[4-(2-phenylphenyl)-3-(3-phenylphenyl)phenyl]anthracene

C49H36 — CID 143109625

IUPAC9-[(3E)-penta-1,3-dien-3-yl]-10-[4-(2-phenylphenyl)-3-(3-phenylphenyl)phenyl]anthracene
SMILESC=C/C(=C\C)c1c2ccccc2c(-c2ccc(-c3ccccc3-c3ccccc3)c(-c3cccc(-c4ccccc4)c3)c2)c2ccccc12
InChIInChI=1S/C49H36/c1-3-34(4-2)48-43-26-13-15-28-45(43)49(46-29-16-14-27-44(46)48)39-30-31-42(41-25-12-11-24-40(41)36-20-9-6-10-21-36)47(33-39)38-23-17-22-37(32-38)35-18-7-5-8-19-35/h3-33H,1H2,2H3/b34-4+
InChIKeyXQWHVRBMGFFRFX-NADDPRAOSA-N
MW624.83 g/mol
LogP13.92
Rot. Bonds7

About 9-[(3E)-penta-1,3-dien-3-yl]-10-[4-(2-phenylphenyl)-3-(3-phenylphenyl)phenyl]anthracene

9-[(3E)-penta-1,3-dien-3-yl]-10-[4-(2-phenylphenyl)-3-(3-phenylphenyl)phenyl]anthracene (PubChem CID 143109625) has the molecular formula C49H36 and a molecular weight of 624.83 g/mol. Its IUPAC name is 9-[(3E)-penta-1,3-dien-3-yl]-10-[4-(2-phenylphenyl)-3-(3-phenylphenyl)phenyl]anthracene.

Molecular Properties

Compound Name9-[(3E)-penta-1,3-dien-3-yl]-10-[4-(2-phenylphenyl)-3-(3-phenylphenyl)phenyl]anthracene
PubChem CID143109625
Molecular FormulaC49H36
Molecular Weight624.83 g/mol
Exact Mass624.28
IUPAC Name9-[(3E)-penta-1,3-dien-3-yl]-10-[4-(2-phenylphenyl)-3-(3-phenylphenyl)phenyl]anthracene
SMILESC=C/C(=C\C)c1c2ccccc2c(-c2ccc(-c3ccccc3-c3ccccc3)c(-c3cccc(-c4ccccc4)c3)c2)c2ccccc12
InChIInChI=1S/C49H36/c1-3-34(4-2)48-43-26-13-15-28-45(43)49(46-29-16-14-27-44(46)48)39-30-31-42(41-25-12-11-24-40(41)36-20-9-6-10-21-36)47(33-39)38-23-17-22-37(32-38)35-18-7-5-8-19-35/h3-33H,1H2,2H3/b34-4+
InChIKeyXQWHVRBMGFFRFX-NADDPRAOSA-N
XLogP13.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.83
LogP ≤ 513.92
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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Related Compounds

9-(3,4-diphenylphenyl)-10-(3-phenylphenyl)anthracene
CID 164706349
9-[3,4-bis(2-phenylphenyl)phenyl]-10-naphthalen-2-ylanthracene;9-[3,4-bis(3-phenylphenyl)phenyl]-10-naphthalen-2-ylanthracene;9-naphthalen-2-yl-10-[4-(2-phenylphenyl)-3-(3-phenylphenyl)phenyl]anthracene
CID 157150348
2-(2-phenylphenyl)-9,10-bis(3-phenylphenyl)anthracene
CID 58875734
9-(3,4-diphenylphenyl)-10-(4-phenylphenyl)anthracene
CID 164706372
9-phenyl-10-[5-(4-phenylphenyl)-8-[3-(2-phenylphenyl)phenyl]naphthalen-2-yl]anthracene
CID 144837402
9-(2-phenylphenyl)-10-[10-(2-phenylphenyl)anthracen-9-yl]anthracene;9-(3-phenylphenyl)-10-[10-(3-phenylphenyl)anthracen-9-yl]anthracene;9-(4-phenylphenyl)-10-[10-(4-phenylphenyl)anthracen-9-yl]anthracene
CID 161206323
9-(2-phenylphenyl)-10-[10-(2-phenylphenyl)anthracen-9-yl]anthracene;9-(3-phenylphenyl)-10-[10-(3-phenylphenyl)anthracen-9-yl]anthracene
CID 159958636
5-(2,5-diphenylphenyl)-12-phenyltetracene;5-(3,5-diphenylphenyl)-12-phenyltetracene;5-(2-phenylphenyl)-12-(3-phenylphenyl)tetracene;5-phenyl-12-(2-phenylphenyl)tetracene;5-phenyl-12-(3-phenylphenyl)tetracene
CID 158460442
9-phenyl-10-[3-[2-[3-(10-phenylanthracen-9-yl)phenyl]phenyl]phenyl]anthracene
CID 58711316
9-(3-phenylphenyl)-10-[3-(4-phenylphenyl)phenyl]anthracene
CID 23579750
2-[(2E,4E)-4-[10-[3-(2,4-diphenylphenyl)phenyl]anthracen-9-yl]hepta-2,4-dien-2-yl]-1,3-benzoxazole
CID 139394626
2-phenyl-10-(2-phenylphenyl)-9-(3-phenylphenyl)anthracene
CID 158302450

Frequently Asked Questions

What is the IUPAC name of 9-[(3E)-penta-1,3-dien-3-yl]-10-[4-(2-phenylphenyl)-3-(3-phenylphenyl)phenyl]anthracene?
The IUPAC name of 9-[(3E)-penta-1,3-dien-3-yl]-10-[4-(2-phenylphenyl)-3-(3-phenylphenyl)phenyl]anthracene (CID 143109625) is 9-[(3E)-penta-1,3-dien-3-yl]-10-[4-(2-phenylphenyl)-3-(3-phenylphenyl)phenyl]anthracene.
What is the SMILES notation for 9-[(3E)-penta-1,3-dien-3-yl]-10-[4-(2-phenylphenyl)-3-(3-phenylphenyl)phenyl]anthracene?
The canonical SMILES for 9-[(3E)-penta-1,3-dien-3-yl]-10-[4-(2-phenylphenyl)-3-(3-phenylphenyl)phenyl]anthracene is C=C/C(=C\C)c1c2ccccc2c(-c2ccc(-c3ccccc3-c3ccccc3)c(-c3cccc(-c4ccccc4)c3)c2)c2ccccc12.
What is the InChIKey of 9-[(3E)-penta-1,3-dien-3-yl]-10-[4-(2-phenylphenyl)-3-(3-phenylphenyl)phenyl]anthracene?
The InChIKey is XQWHVRBMGFFRFX-NADDPRAOSA-N. The full InChI is InChI=1S/C49H36/c1-3-34(4-2)48-43-26-13-15-28-45(43)49(46-29-16-14-27-44(46)48)39-30-31-42(41-25-12-11-24-40(41)36-20-9-6-10-21-36)47(33-39)38-23-17-22-37(32-38)35-18-7-5-8-19-35/h3-33H,1H2,2H3/b34-4+.
What are the key properties of 9-[(3E)-penta-1,3-dien-3-yl]-10-[4-(2-phenylphenyl)-3-(3-phenylphenyl)phenyl]anthracene?
9-[(3E)-penta-1,3-dien-3-yl]-10-[4-(2-phenylphenyl)-3-(3-phenylphenyl)phenyl]anthracene has a molecular weight of 624.83 g/mol, XLogP of 13.92, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(3E)-penta-1,3-dien-3-yl]-10-[4-(2-phenylphenyl)-3-(3-phenylphenyl)phenyl]anthracene is sourced from PubChem (CID 143109625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).