4,10-bis[4-(trifluoromethyl)phenyl]pyrene

C30H16F6 — CID 122550344

IUPAC4,10-bis[4-(trifluoromethyl)phenyl]pyrene
SMILESFC(F)(F)c1ccc(-c2cc3cccc4cc(-c5ccc(C(F)(F)F)cc5)c5cccc2c5c34)cc1
InChIInChI=1S/C30H16F6/c31-29(32,33)21-11-7-17(8-12-21)25-15-19-3-1-4-20-16-26(18-9-13-22(14-10-18)30(34,35)36)24-6-2-5-23(25)28(24)27(19)20/h1-16H
InChIKeyIETDIAVUBGIHMA-UHFFFAOYSA-N
MW490.45 g/mol
LogP9.96
Rot. Bonds2

About 4,10-bis[4-(trifluoromethyl)phenyl]pyrene

4,10-bis[4-(trifluoromethyl)phenyl]pyrene (PubChem CID 122550344) has the molecular formula C30H16F6 and a molecular weight of 490.45 g/mol. Its IUPAC name is 4,10-bis[4-(trifluoromethyl)phenyl]pyrene.

Molecular Properties

Compound Name4,10-bis[4-(trifluoromethyl)phenyl]pyrene
PubChem CID122550344
Molecular FormulaC30H16F6
Molecular Weight490.45 g/mol
Exact Mass490.12
IUPAC Name4,10-bis[4-(trifluoromethyl)phenyl]pyrene
SMILESFC(F)(F)c1ccc(-c2cc3cccc4cc(-c5ccc(C(F)(F)F)cc5)c5cccc2c5c34)cc1
InChIInChI=1S/C30H16F6/c31-29(32,33)21-11-7-17(8-12-21)25-15-19-3-1-4-20-16-26(18-9-13-22(14-10-18)30(34,35)36)24-6-2-5-23(25)28(24)27(19)20/h1-16H
InChIKeyIETDIAVUBGIHMA-UHFFFAOYSA-N
XLogP9.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.45
LogP ≤ 59.96
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

5,8-bis[4-(trifluoromethyl)phenyl]benzo[c]phenanthrene
CID 59282523
19-(4-pyren-1-ylphenyl)heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaene
CID 167412019
2-(4-naphthalen-1-ylphenyl)-6-[4-[4-(trifluoromethyl)phenyl]phenyl]naphthalene
CID 169293477
9,20-bis[4-(trifluoromethyl)phenyl]octacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(27),2(28),3,5,7,9,11,13,15,17,19,21,23,25-tetradecaene
CID 46177256
1-iodo-2,4-bis[4-(trifluoromethyl)phenyl]naphthalene
CID 86233116
N,N-dimethyl-4-[10-(4-methylphenyl)pyren-4-yl]aniline
CID 159045938
4-(7-pyren-4-ylnaphthalen-2-yl)pyrene
CID 59805090
1,6-bis(4-tert-butylphenyl)-3,8-bis(4-naphthalen-1-ylphenyl)pyrene
CID 59391221
4-[3-[3,5-di(pyren-4-yl)phenyl]-5-pyren-4-ylphenyl]pyrene
CID 140757115
2-methyl-7-[10-[4-(trifluoromethyl)phenyl]anthracen-9-yl]pyrene
CID 167155102
8,25,27-tris[4-(trifluoromethyl)phenyl]octacyclo[15.13.1.118,26.02,7.09,31.010,15.019,24.030,32]dotriaconta-1(31),2,4,6,8,10,12,14,16,18(32),19,21,23,25,27,29-hexadecaene
CID 132515075
1,3,6,8-tetrakis(4-naphthalen-1-ylphenyl)pyrene
CID 59391173

Frequently Asked Questions

What is the IUPAC name of 4,10-bis[4-(trifluoromethyl)phenyl]pyrene?
The IUPAC name of 4,10-bis[4-(trifluoromethyl)phenyl]pyrene (CID 122550344) is 4,10-bis[4-(trifluoromethyl)phenyl]pyrene.
What is the SMILES notation for 4,10-bis[4-(trifluoromethyl)phenyl]pyrene?
The canonical SMILES for 4,10-bis[4-(trifluoromethyl)phenyl]pyrene is FC(F)(F)c1ccc(-c2cc3cccc4cc(-c5ccc(C(F)(F)F)cc5)c5cccc2c5c34)cc1.
What is the InChIKey of 4,10-bis[4-(trifluoromethyl)phenyl]pyrene?
The InChIKey is IETDIAVUBGIHMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H16F6/c31-29(32,33)21-11-7-17(8-12-21)25-15-19-3-1-4-20-16-26(18-9-13-22(14-10-18)30(34,35)36)24-6-2-5-23(25)28(24)27(19)20/h1-16H.
What are the key properties of 4,10-bis[4-(trifluoromethyl)phenyl]pyrene?
4,10-bis[4-(trifluoromethyl)phenyl]pyrene has a molecular weight of 490.45 g/mol, XLogP of 9.96, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4,10-bis[4-(trifluoromethyl)phenyl]pyrene is sourced from PubChem (CID 122550344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).