3-(4-methylphenyl)-10-[4-(trifluoromethyl)phenyl]picene

C36H23F3 — CID 58426560

IUPAC3-(4-methylphenyl)-10-[4-(trifluoromethyl)phenyl]picene
SMILESCc1ccc(-c2ccc3c(ccc4c3ccc3c5ccc(-c6ccc(C(F)(F)F)cc6)cc5ccc34)c2)cc1
InChIInChI=1S/C36H23F3/c1-22-2-4-23(5-3-22)25-8-14-30-27(20-25)10-16-34-32(30)18-19-33-31-15-9-26(21-28(31)11-17-35(33)34)24-6-12-29(13-7-24)36(37,38)39/h2-21H,1H3
InChIKeyRMQIAZRSMWADEU-UHFFFAOYSA-N
MW512.57 g/mol
LogP10.96
Rot. Bonds2

About 3-(4-methylphenyl)-10-[4-(trifluoromethyl)phenyl]picene

3-(4-methylphenyl)-10-[4-(trifluoromethyl)phenyl]picene (PubChem CID 58426560) has the molecular formula C36H23F3 and a molecular weight of 512.57 g/mol. Its IUPAC name is 3-(4-methylphenyl)-10-[4-(trifluoromethyl)phenyl]picene.

Molecular Properties

Compound Name3-(4-methylphenyl)-10-[4-(trifluoromethyl)phenyl]picene
PubChem CID58426560
Molecular FormulaC36H23F3
Molecular Weight512.57 g/mol
Exact Mass512.18
IUPAC Name3-(4-methylphenyl)-10-[4-(trifluoromethyl)phenyl]picene
SMILESCc1ccc(-c2ccc3c(ccc4c3ccc3c5ccc(-c6ccc(C(F)(F)F)cc6)cc5ccc34)c2)cc1
InChIInChI=1S/C36H23F3/c1-22-2-4-23(5-3-22)25-8-14-30-27(20-25)10-16-34-32(30)18-19-33-31-15-9-26(21-28(31)11-17-35(33)34)24-6-12-29(13-7-24)36(37,38)39/h2-21H,1H3
InChIKeyRMQIAZRSMWADEU-UHFFFAOYSA-N
XLogP10.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.57
LogP ≤ 510.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-10-[4-(trifluoromethyl)phenyl]picene?
The IUPAC name of 3-(4-methylphenyl)-10-[4-(trifluoromethyl)phenyl]picene (CID 58426560) is 3-(4-methylphenyl)-10-[4-(trifluoromethyl)phenyl]picene.
What is the SMILES notation for 3-(4-methylphenyl)-10-[4-(trifluoromethyl)phenyl]picene?
The canonical SMILES for 3-(4-methylphenyl)-10-[4-(trifluoromethyl)phenyl]picene is Cc1ccc(-c2ccc3c(ccc4c3ccc3c5ccc(-c6ccc(C(F)(F)F)cc6)cc5ccc34)c2)cc1.
What is the InChIKey of 3-(4-methylphenyl)-10-[4-(trifluoromethyl)phenyl]picene?
The InChIKey is RMQIAZRSMWADEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H23F3/c1-22-2-4-23(5-3-22)25-8-14-30-27(20-25)10-16-34-32(30)18-19-33-31-15-9-26(21-28(31)11-17-35(33)34)24-6-12-29(13-7-24)36(37,38)39/h2-21H,1H3.
What are the key properties of 3-(4-methylphenyl)-10-[4-(trifluoromethyl)phenyl]picene?
3-(4-methylphenyl)-10-[4-(trifluoromethyl)phenyl]picene has a molecular weight of 512.57 g/mol, XLogP of 10.96, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-10-[4-(trifluoromethyl)phenyl]picene is sourced from PubChem (CID 58426560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).