3-[8-(3-methylphenyl)-13-[3-(trifluoromethyl)phenyl]benzo[a]tetracen-6-yl]pyridine

C41H26F3N — CID 89177990

IUPAC3-[8-(3-methylphenyl)-13-[3-(trifluoromethyl)phenyl]benzo[a]tetracen-6-yl]pyridine
SMILESCc1cccc(-c2c3ccccc3c(-c3cccc(C(F)(F)F)c3)c3cc4c(cc23)c(-c2cccnc2)cc2ccccc24)c1
InChIInChI=1S/C41H26F3N/c1-25-9-6-11-27(19-25)39-32-16-4-5-17-33(32)40(28-12-7-14-30(20-28)41(42,43)44)37-22-35-31-15-3-2-10-26(31)21-34(36(35)23-38(37)39)29-13-8-18-45-24-29/h2-24H,1H3
InChIKeyRJUVZHBOLSYMAO-UHFFFAOYSA-N
MW589.66 g/mol
LogP12.02
Rot. Bonds3

About 3-[8-(3-methylphenyl)-13-[3-(trifluoromethyl)phenyl]benzo[a]tetracen-6-yl]pyridine

3-[8-(3-methylphenyl)-13-[3-(trifluoromethyl)phenyl]benzo[a]tetracen-6-yl]pyridine (PubChem CID 89177990) has the molecular formula C41H26F3N and a molecular weight of 589.66 g/mol. Its IUPAC name is 3-[8-(3-methylphenyl)-13-[3-(trifluoromethyl)phenyl]benzo[a]tetracen-6-yl]pyridine.

Molecular Properties

Compound Name3-[8-(3-methylphenyl)-13-[3-(trifluoromethyl)phenyl]benzo[a]tetracen-6-yl]pyridine
PubChem CID89177990
Molecular FormulaC41H26F3N
Molecular Weight589.66 g/mol
Exact Mass589.20
IUPAC Name3-[8-(3-methylphenyl)-13-[3-(trifluoromethyl)phenyl]benzo[a]tetracen-6-yl]pyridine
SMILESCc1cccc(-c2c3ccccc3c(-c3cccc(C(F)(F)F)c3)c3cc4c(cc23)c(-c2cccnc2)cc2ccccc24)c1
InChIInChI=1S/C41H26F3N/c1-25-9-6-11-27(19-25)39-32-16-4-5-17-33(32)40(28-12-7-14-30(20-28)41(42,43)44)37-22-35-31-15-3-2-10-26(31)21-34(36(35)23-38(37)39)29-13-8-18-45-24-29/h2-24H,1H3
InChIKeyRJUVZHBOLSYMAO-UHFFFAOYSA-N
XLogP12.02
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.66
LogP ≤ 512.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[8-(3-methylphenyl)-13-[3-(trifluoromethyl)phenyl]benzo[a]tetracen-6-yl]pyridine?
The IUPAC name of 3-[8-(3-methylphenyl)-13-[3-(trifluoromethyl)phenyl]benzo[a]tetracen-6-yl]pyridine (CID 89177990) is 3-[8-(3-methylphenyl)-13-[3-(trifluoromethyl)phenyl]benzo[a]tetracen-6-yl]pyridine.
What is the SMILES notation for 3-[8-(3-methylphenyl)-13-[3-(trifluoromethyl)phenyl]benzo[a]tetracen-6-yl]pyridine?
The canonical SMILES for 3-[8-(3-methylphenyl)-13-[3-(trifluoromethyl)phenyl]benzo[a]tetracen-6-yl]pyridine is Cc1cccc(-c2c3ccccc3c(-c3cccc(C(F)(F)F)c3)c3cc4c(cc23)c(-c2cccnc2)cc2ccccc24)c1.
What is the InChIKey of 3-[8-(3-methylphenyl)-13-[3-(trifluoromethyl)phenyl]benzo[a]tetracen-6-yl]pyridine?
The InChIKey is RJUVZHBOLSYMAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H26F3N/c1-25-9-6-11-27(19-25)39-32-16-4-5-17-33(32)40(28-12-7-14-30(20-28)41(42,43)44)37-22-35-31-15-3-2-10-26(31)21-34(36(35)23-38(37)39)29-13-8-18-45-24-29/h2-24H,1H3.
What are the key properties of 3-[8-(3-methylphenyl)-13-[3-(trifluoromethyl)phenyl]benzo[a]tetracen-6-yl]pyridine?
3-[8-(3-methylphenyl)-13-[3-(trifluoromethyl)phenyl]benzo[a]tetracen-6-yl]pyridine has a molecular weight of 589.66 g/mol, XLogP of 12.02, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-(3-methylphenyl)-13-[3-(trifluoromethyl)phenyl]benzo[a]tetracen-6-yl]pyridine is sourced from PubChem (CID 89177990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).