2-methyl-7-[10-[4-(trifluoromethyl)phenyl]anthracen-9-yl]pyrene

C38H23F3 — CID 167155102

IUPAC2-methyl-7-[10-[4-(trifluoromethyl)phenyl]anthracen-9-yl]pyrene
SMILESCc1cc2ccc3cc(-c4c5ccccc5c(-c5ccc(C(F)(F)F)cc5)c5ccccc45)cc4ccc(c1)c2c34
InChIInChI=1S/C38H23F3/c1-22-18-24-10-12-26-20-28(21-27-13-11-25(19-22)34(24)35(26)27)37-32-8-4-2-6-30(32)36(31-7-3-5-9-33(31)37)23-14-16-29(17-15-23)38(39,40)41/h2-21H,1H3
InChIKeyGLVQPLJGUJHDFI-UHFFFAOYSA-N
MW536.60 g/mol
LogP11.55
Rot. Bonds2

About 2-methyl-7-[10-[4-(trifluoromethyl)phenyl]anthracen-9-yl]pyrene

2-methyl-7-[10-[4-(trifluoromethyl)phenyl]anthracen-9-yl]pyrene (PubChem CID 167155102) has the molecular formula C38H23F3 and a molecular weight of 536.60 g/mol. Its IUPAC name is 2-methyl-7-[10-[4-(trifluoromethyl)phenyl]anthracen-9-yl]pyrene.

Molecular Properties

Compound Name2-methyl-7-[10-[4-(trifluoromethyl)phenyl]anthracen-9-yl]pyrene
PubChem CID167155102
Molecular FormulaC38H23F3
Molecular Weight536.60 g/mol
Exact Mass536.18
IUPAC Name2-methyl-7-[10-[4-(trifluoromethyl)phenyl]anthracen-9-yl]pyrene
SMILESCc1cc2ccc3cc(-c4c5ccccc5c(-c5ccc(C(F)(F)F)cc5)c5ccccc45)cc4ccc(c1)c2c34
InChIInChI=1S/C38H23F3/c1-22-18-24-10-12-26-20-28(21-27-13-11-25(19-22)34(24)35(26)27)37-32-8-4-2-6-30(32)36(31-7-3-5-9-33(31)37)23-14-16-29(17-15-23)38(39,40)41/h2-21H,1H3
InChIKeyGLVQPLJGUJHDFI-UHFFFAOYSA-N
XLogP11.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.60
LogP ≤ 511.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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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Related Compounds

9-(4-methoxyphenyl)-10-[4-(trifluoromethyl)phenyl]anthracene
CID 122370617
15,20-bis[4-(trifluoromethyl)phenyl]heptacyclo[14.10.2.02,7.08,28.09,14.019,27.021,26]octacosa-1(27),2,4,6,8(28),9,11,13,15,17,19,21,23,25-tetradecaene
CID 122205192
9,10-dinaphthalen-2-yl-2-[4-(trifluoromethyl)phenyl]anthracene
CID 153332778
2-methyl-9,10-dinaphthalen-2-yl-6-(trifluoromethyl)anthracene
CID 89225792
9-[3-methyl-5-[10-(4-methylphenyl)anthracen-9-yl]phenyl]-10-(4-methylphenyl)anthracene
CID 58722434
2-methyl-6-[4-[4-(trifluoromethyl)phenyl]phenyl]naphthalene
CID 162565704
2-fluoro-7-[10-(4-fluorophenyl)anthracen-9-yl]pyrene
CID 167155318
2,9-diphenyl-10-[4-[10-[4-(trifluoromethyl)phenyl]anthracen-9-yl]phenyl]anthracene
CID 89025408
9-(3,5-dimethylphenyl)-10-phenylanthracene
CID 170561654
3-(4-methylphenyl)-10-[4-(trifluoromethyl)phenyl]picene
CID 58426560
9-[4-(trifluoromethyl)phenyl]acridine
CID 134960902
2-methyl-9-naphthalen-1-yl-10-(4-naphthalen-2-ylphenyl)-7-(trifluoromethyl)anthracene
CID 89225794

Frequently Asked Questions

What is the IUPAC name of 2-methyl-7-[10-[4-(trifluoromethyl)phenyl]anthracen-9-yl]pyrene?
The IUPAC name of 2-methyl-7-[10-[4-(trifluoromethyl)phenyl]anthracen-9-yl]pyrene (CID 167155102) is 2-methyl-7-[10-[4-(trifluoromethyl)phenyl]anthracen-9-yl]pyrene.
What is the SMILES notation for 2-methyl-7-[10-[4-(trifluoromethyl)phenyl]anthracen-9-yl]pyrene?
The canonical SMILES for 2-methyl-7-[10-[4-(trifluoromethyl)phenyl]anthracen-9-yl]pyrene is Cc1cc2ccc3cc(-c4c5ccccc5c(-c5ccc(C(F)(F)F)cc5)c5ccccc45)cc4ccc(c1)c2c34.
What is the InChIKey of 2-methyl-7-[10-[4-(trifluoromethyl)phenyl]anthracen-9-yl]pyrene?
The InChIKey is GLVQPLJGUJHDFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H23F3/c1-22-18-24-10-12-26-20-28(21-27-13-11-25(19-22)34(24)35(26)27)37-32-8-4-2-6-30(32)36(31-7-3-5-9-33(31)37)23-14-16-29(17-15-23)38(39,40)41/h2-21H,1H3.
What are the key properties of 2-methyl-7-[10-[4-(trifluoromethyl)phenyl]anthracen-9-yl]pyrene?
2-methyl-7-[10-[4-(trifluoromethyl)phenyl]anthracen-9-yl]pyrene has a molecular weight of 536.60 g/mol, XLogP of 11.55, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7-[10-[4-(trifluoromethyl)phenyl]anthracen-9-yl]pyrene is sourced from PubChem (CID 167155102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).