9-[4-[3-(5,6-dimethylidenedeca-3,7,9-trien-3-yl)phenyl]phenyl]-10-phenylanthracene

C44H36 — CID 123877672

IUPAC9-[4-[3-(5,6-dimethylidenedeca-3,7,9-trien-3-yl)phenyl]phenyl]-10-phenylanthracene
SMILESC=CC=CC(=C)C(=C)C=C(CC)c1cccc(-c2ccc(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)cc2)c1
InChIInChI=1S/C44H36/c1-5-7-16-31(3)32(4)29-33(6-2)37-19-15-20-38(30-37)34-25-27-36(28-26-34)44-41-23-13-11-21-39(41)43(35-17-9-8-10-18-35)40-22-12-14-24-42(40)44/h5,7-30H,1,3-4,6H2,2H3
InChIKeyPUJINAWUQPEICU-UHFFFAOYSA-N
MW564.77 g/mol
LogP12.64
Rot. Bonds9

About 9-[4-[3-(5,6-dimethylidenedeca-3,7,9-trien-3-yl)phenyl]phenyl]-10-phenylanthracene

9-[4-[3-(5,6-dimethylidenedeca-3,7,9-trien-3-yl)phenyl]phenyl]-10-phenylanthracene (PubChem CID 123877672) has the molecular formula C44H36 and a molecular weight of 564.77 g/mol. Its IUPAC name is 9-[4-[3-(5,6-dimethylidenedeca-3,7,9-trien-3-yl)phenyl]phenyl]-10-phenylanthracene.

Molecular Properties

Compound Name9-[4-[3-(5,6-dimethylidenedeca-3,7,9-trien-3-yl)phenyl]phenyl]-10-phenylanthracene
PubChem CID123877672
Molecular FormulaC44H36
Molecular Weight564.77 g/mol
Exact Mass564.28
IUPAC Name9-[4-[3-(5,6-dimethylidenedeca-3,7,9-trien-3-yl)phenyl]phenyl]-10-phenylanthracene
SMILESC=CC=CC(=C)C(=C)C=C(CC)c1cccc(-c2ccc(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)cc2)c1
InChIInChI=1S/C44H36/c1-5-7-16-31(3)32(4)29-33(6-2)37-19-15-20-38(30-37)34-25-27-36(28-26-34)44-41-23-13-11-21-39(41)43(35-17-9-8-10-18-35)40-22-12-14-24-42(40)44/h5,7-30H,1,3-4,6H2,2H3
InChIKeyPUJINAWUQPEICU-UHFFFAOYSA-N
XLogP12.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.77
LogP ≤ 512.64
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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Frequently Asked Questions

What is the IUPAC name of 9-[4-[3-(5,6-dimethylidenedeca-3,7,9-trien-3-yl)phenyl]phenyl]-10-phenylanthracene?
The IUPAC name of 9-[4-[3-(5,6-dimethylidenedeca-3,7,9-trien-3-yl)phenyl]phenyl]-10-phenylanthracene (CID 123877672) is 9-[4-[3-(5,6-dimethylidenedeca-3,7,9-trien-3-yl)phenyl]phenyl]-10-phenylanthracene.
What is the SMILES notation for 9-[4-[3-(5,6-dimethylidenedeca-3,7,9-trien-3-yl)phenyl]phenyl]-10-phenylanthracene?
The canonical SMILES for 9-[4-[3-(5,6-dimethylidenedeca-3,7,9-trien-3-yl)phenyl]phenyl]-10-phenylanthracene is C=CC=CC(=C)C(=C)C=C(CC)c1cccc(-c2ccc(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)cc2)c1.
What is the InChIKey of 9-[4-[3-(5,6-dimethylidenedeca-3,7,9-trien-3-yl)phenyl]phenyl]-10-phenylanthracene?
The InChIKey is PUJINAWUQPEICU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H36/c1-5-7-16-31(3)32(4)29-33(6-2)37-19-15-20-38(30-37)34-25-27-36(28-26-34)44-41-23-13-11-21-39(41)43(35-17-9-8-10-18-35)40-22-12-14-24-42(40)44/h5,7-30H,1,3-4,6H2,2H3.
What are the key properties of 9-[4-[3-(5,6-dimethylidenedeca-3,7,9-trien-3-yl)phenyl]phenyl]-10-phenylanthracene?
9-[4-[3-(5,6-dimethylidenedeca-3,7,9-trien-3-yl)phenyl]phenyl]-10-phenylanthracene has a molecular weight of 564.77 g/mol, XLogP of 12.64, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[3-(5,6-dimethylidenedeca-3,7,9-trien-3-yl)phenyl]phenyl]-10-phenylanthracene is sourced from PubChem (CID 123877672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).