3-chloro-6-(4-methylphenyl)-12-[4-(trifluoromethyl)phenyl]chrysene

C32H20ClF3 — CID 58501237

IUPAC3-chloro-6-(4-methylphenyl)-12-[4-(trifluoromethyl)phenyl]chrysene
SMILESCc1ccc(-c2cc3c4cc(Cl)ccc4c(-c4ccc(C(F)(F)F)cc4)cc3c3ccccc23)cc1
InChIInChI=1S/C32H20ClF3/c1-19-6-8-20(9-7-19)27-18-31-29-16-23(33)14-15-26(29)28(17-30(31)25-5-3-2-4-24(25)27)21-10-12-22(13-11-21)32(34,35)36/h2-18H,1H3
InChIKeyXDZQXHZLFHNKID-UHFFFAOYSA-N
MW496.96 g/mol
LogP10.46
Rot. Bonds2

About 3-chloro-6-(4-methylphenyl)-12-[4-(trifluoromethyl)phenyl]chrysene

3-chloro-6-(4-methylphenyl)-12-[4-(trifluoromethyl)phenyl]chrysene (PubChem CID 58501237) has the molecular formula C32H20ClF3 and a molecular weight of 496.96 g/mol. Its IUPAC name is 3-chloro-6-(4-methylphenyl)-12-[4-(trifluoromethyl)phenyl]chrysene.

Molecular Properties

Compound Name3-chloro-6-(4-methylphenyl)-12-[4-(trifluoromethyl)phenyl]chrysene
PubChem CID58501237
Molecular FormulaC32H20ClF3
Molecular Weight496.96 g/mol
Exact Mass496.12
IUPAC Name3-chloro-6-(4-methylphenyl)-12-[4-(trifluoromethyl)phenyl]chrysene
SMILESCc1ccc(-c2cc3c4cc(Cl)ccc4c(-c4ccc(C(F)(F)F)cc4)cc3c3ccccc23)cc1
InChIInChI=1S/C32H20ClF3/c1-19-6-8-20(9-7-19)27-18-31-29-16-23(33)14-15-26(29)28(17-30(31)25-5-3-2-4-24(25)27)21-10-12-22(13-11-21)32(34,35)36/h2-18H,1H3
InChIKeyXDZQXHZLFHNKID-UHFFFAOYSA-N
XLogP10.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.96
LogP ≤ 510.46
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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Related Compounds

2-Chloroanthracene
CID 28308
1-Chloropyrene
CID 36730
7-Chlorobenz(a)anthracene
CID 88446
9-Chlorophenanthrene
CID 13694
1-Chloro-9,10-bis(phenylethynyl)anthracene
CID 170465
1,3,6-Trichloropyrene
CID 627676
Chrysene, 6-chloro-
CID 56969
9-Chloro-10-methylanthracene
CID 177049
2-Chloro-9,10-bis(phenylethynyl)anthracene
CID 323135
1-Chloro-9,10-diphenylanthracene
CID 630189
1,8-Dichloro-9,10-bis(phenylethynyl)anthracene
CID 635032
2-Chlorophenanthrene
CID 32363

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-(4-methylphenyl)-12-[4-(trifluoromethyl)phenyl]chrysene?
The IUPAC name of 3-chloro-6-(4-methylphenyl)-12-[4-(trifluoromethyl)phenyl]chrysene (CID 58501237) is 3-chloro-6-(4-methylphenyl)-12-[4-(trifluoromethyl)phenyl]chrysene.
What is the SMILES notation for 3-chloro-6-(4-methylphenyl)-12-[4-(trifluoromethyl)phenyl]chrysene?
The canonical SMILES for 3-chloro-6-(4-methylphenyl)-12-[4-(trifluoromethyl)phenyl]chrysene is Cc1ccc(-c2cc3c4cc(Cl)ccc4c(-c4ccc(C(F)(F)F)cc4)cc3c3ccccc23)cc1.
What is the InChIKey of 3-chloro-6-(4-methylphenyl)-12-[4-(trifluoromethyl)phenyl]chrysene?
The InChIKey is XDZQXHZLFHNKID-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H20ClF3/c1-19-6-8-20(9-7-19)27-18-31-29-16-23(33)14-15-26(29)28(17-30(31)25-5-3-2-4-24(25)27)21-10-12-22(13-11-21)32(34,35)36/h2-18H,1H3.
What are the key properties of 3-chloro-6-(4-methylphenyl)-12-[4-(trifluoromethyl)phenyl]chrysene?
3-chloro-6-(4-methylphenyl)-12-[4-(trifluoromethyl)phenyl]chrysene has a molecular weight of 496.96 g/mol, XLogP of 10.46, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-(4-methylphenyl)-12-[4-(trifluoromethyl)phenyl]chrysene is sourced from PubChem (CID 58501237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).