1,6-bis[4-methyl-3-(trifluoromethyl)phenyl]chrysene

C34H22F6 — CID 129213094

IUPAC1,6-bis[4-methyl-3-(trifluoromethyl)phenyl]chrysene
SMILESCc1ccc(-c2cc3c4cccc(-c5ccc(C)c(C(F)(F)F)c5)c4ccc3c3ccccc23)cc1C(F)(F)F
InChIInChI=1S/C34H22F6/c1-19-10-12-21(16-31(19)33(35,36)37)23-8-5-9-26-27(23)14-15-28-24-6-3-4-7-25(24)29(18-30(26)28)22-13-11-20(2)32(17-22)34(38,39)40/h3-18H,1-2H3
InChIKeyWQGMGMQEWQUSRI-UHFFFAOYSA-N
MW544.54 g/mol
LogP11.13
Rot. Bonds2

About 1,6-bis[4-methyl-3-(trifluoromethyl)phenyl]chrysene

1,6-bis[4-methyl-3-(trifluoromethyl)phenyl]chrysene (PubChem CID 129213094) has the molecular formula C34H22F6 and a molecular weight of 544.54 g/mol. Its IUPAC name is 1,6-bis[4-methyl-3-(trifluoromethyl)phenyl]chrysene.

Molecular Properties

Compound Name1,6-bis[4-methyl-3-(trifluoromethyl)phenyl]chrysene
PubChem CID129213094
Molecular FormulaC34H22F6
Molecular Weight544.54 g/mol
Exact Mass544.16
IUPAC Name1,6-bis[4-methyl-3-(trifluoromethyl)phenyl]chrysene
SMILESCc1ccc(-c2cc3c4cccc(-c5ccc(C)c(C(F)(F)F)c5)c4ccc3c3ccccc23)cc1C(F)(F)F
InChIInChI=1S/C34H22F6/c1-19-10-12-21(16-31(19)33(35,36)37)23-8-5-9-26-27(23)14-15-28-24-6-3-4-7-25(24)29(18-30(26)28)22-13-11-20(2)32(17-22)34(38,39)40/h3-18H,1-2H3
InChIKeyWQGMGMQEWQUSRI-UHFFFAOYSA-N
XLogP11.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.54
LogP ≤ 511.13
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 1,6-bis[4-methyl-3-(trifluoromethyl)phenyl]chrysene?
The IUPAC name of 1,6-bis[4-methyl-3-(trifluoromethyl)phenyl]chrysene (CID 129213094) is 1,6-bis[4-methyl-3-(trifluoromethyl)phenyl]chrysene.
What is the SMILES notation for 1,6-bis[4-methyl-3-(trifluoromethyl)phenyl]chrysene?
The canonical SMILES for 1,6-bis[4-methyl-3-(trifluoromethyl)phenyl]chrysene is Cc1ccc(-c2cc3c4cccc(-c5ccc(C)c(C(F)(F)F)c5)c4ccc3c3ccccc23)cc1C(F)(F)F.
What is the InChIKey of 1,6-bis[4-methyl-3-(trifluoromethyl)phenyl]chrysene?
The InChIKey is WQGMGMQEWQUSRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H22F6/c1-19-10-12-21(16-31(19)33(35,36)37)23-8-5-9-26-27(23)14-15-28-24-6-3-4-7-25(24)29(18-30(26)28)22-13-11-20(2)32(17-22)34(38,39)40/h3-18H,1-2H3.
What are the key properties of 1,6-bis[4-methyl-3-(trifluoromethyl)phenyl]chrysene?
1,6-bis[4-methyl-3-(trifluoromethyl)phenyl]chrysene has a molecular weight of 544.54 g/mol, XLogP of 11.13, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-bis[4-methyl-3-(trifluoromethyl)phenyl]chrysene is sourced from PubChem (CID 129213094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).