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

C41H23F6N — CID 89181527

IUPAC3-[8,13-bis[3-(trifluoromethyl)phenyl]benzo[a]tetracen-6-yl]pyridine
SMILESFC(F)(F)c1cccc(-c2c3ccccc3c(-c3cccc(C(F)(F)F)c3)c3cc4c(cc23)c(-c2cccnc2)cc2ccccc24)c1
InChIInChI=1S/C41H23F6N/c42-40(43,44)28-12-5-9-25(18-28)38-31-15-3-4-16-32(31)39(26-10-6-13-29(19-26)41(45,46)47)37-22-35-33(27-11-7-17-48-23-27)20-24-8-1-2-14-30(24)34(35)21-36(37)38/h1-23H
InChIKeyBKAKFZHDFZTDPK-UHFFFAOYSA-N
MW643.63 g/mol
LogP12.73
Rot. Bonds3

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

3-[8,13-bis[3-(trifluoromethyl)phenyl]benzo[a]tetracen-6-yl]pyridine (PubChem CID 89181527) has the molecular formula C41H23F6N and a molecular weight of 643.63 g/mol. Its IUPAC name is 3-[8,13-bis[3-(trifluoromethyl)phenyl]benzo[a]tetracen-6-yl]pyridine.

Molecular Properties

Compound Name3-[8,13-bis[3-(trifluoromethyl)phenyl]benzo[a]tetracen-6-yl]pyridine
PubChem CID89181527
Molecular FormulaC41H23F6N
Molecular Weight643.63 g/mol
Exact Mass643.17
IUPAC Name3-[8,13-bis[3-(trifluoromethyl)phenyl]benzo[a]tetracen-6-yl]pyridine
SMILESFC(F)(F)c1cccc(-c2c3ccccc3c(-c3cccc(C(F)(F)F)c3)c3cc4c(cc23)c(-c2cccnc2)cc2ccccc24)c1
InChIInChI=1S/C41H23F6N/c42-40(43,44)28-12-5-9-25(18-28)38-31-15-3-4-16-32(31)39(26-10-6-13-29(19-26)41(45,46)47)37-22-35-33(27-11-7-17-48-23-27)20-24-8-1-2-14-30(24)34(35)21-36(37)38/h1-23H
InChIKeyBKAKFZHDFZTDPK-UHFFFAOYSA-N
XLogP12.73
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.63
LogP ≤ 512.73
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-[8,13-bis[3-(trifluoromethyl)phenyl]benzo[a]tetracen-6-yl]pyridine?
The IUPAC name of 3-[8,13-bis[3-(trifluoromethyl)phenyl]benzo[a]tetracen-6-yl]pyridine (CID 89181527) is 3-[8,13-bis[3-(trifluoromethyl)phenyl]benzo[a]tetracen-6-yl]pyridine.
What is the SMILES notation for 3-[8,13-bis[3-(trifluoromethyl)phenyl]benzo[a]tetracen-6-yl]pyridine?
The canonical SMILES for 3-[8,13-bis[3-(trifluoromethyl)phenyl]benzo[a]tetracen-6-yl]pyridine is FC(F)(F)c1cccc(-c2c3ccccc3c(-c3cccc(C(F)(F)F)c3)c3cc4c(cc23)c(-c2cccnc2)cc2ccccc24)c1.
What is the InChIKey of 3-[8,13-bis[3-(trifluoromethyl)phenyl]benzo[a]tetracen-6-yl]pyridine?
The InChIKey is BKAKFZHDFZTDPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H23F6N/c42-40(43,44)28-12-5-9-25(18-28)38-31-15-3-4-16-32(31)39(26-10-6-13-29(19-26)41(45,46)47)37-22-35-33(27-11-7-17-48-23-27)20-24-8-1-2-14-30(24)34(35)21-36(37)38/h1-23H.
What are the key properties of 3-[8,13-bis[3-(trifluoromethyl)phenyl]benzo[a]tetracen-6-yl]pyridine?
3-[8,13-bis[3-(trifluoromethyl)phenyl]benzo[a]tetracen-6-yl]pyridine has a molecular weight of 643.63 g/mol, XLogP of 12.73, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8,13-bis[3-(trifluoromethyl)phenyl]benzo[a]tetracen-6-yl]pyridine is sourced from PubChem (CID 89181527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).