2-(4-fluoronaphthalen-1-yl)-7-[10-(3,4,5-trifluorophenyl)anthracen-9-yl]pyrene

C46H24F4 — CID 167155226

IUPAC2-(4-fluoronaphthalen-1-yl)-7-[10-(3,4,5-trifluorophenyl)anthracen-9-yl]pyrene
SMILESFc1cc(-c2c3ccccc3c(-c3cc4ccc5cc(-c6ccc(F)c7ccccc67)cc6ccc(c3)c4c56)c3ccccc23)cc(F)c1F
InChIInChI=1S/C46H24F4/c47-39-18-17-32(33-7-1-2-8-34(33)39)29-19-25-13-15-27-21-30(22-28-16-14-26(20-29)42(25)43(27)28)44-35-9-3-5-11-37(35)45(38-12-6-4-10-36(38)44)31-23-40(48)46(50)41(49)24-31/h1-24H
InChIKeyHEYUOMGGNAOGIZ-UHFFFAOYSA-N
MW652.69 g/mol
LogP13.60
Rot. Bonds3

About 2-(4-fluoronaphthalen-1-yl)-7-[10-(3,4,5-trifluorophenyl)anthracen-9-yl]pyrene

2-(4-fluoronaphthalen-1-yl)-7-[10-(3,4,5-trifluorophenyl)anthracen-9-yl]pyrene (PubChem CID 167155226) has the molecular formula C46H24F4 and a molecular weight of 652.69 g/mol. Its IUPAC name is 2-(4-fluoronaphthalen-1-yl)-7-[10-(3,4,5-trifluorophenyl)anthracen-9-yl]pyrene.

Molecular Properties

Compound Name2-(4-fluoronaphthalen-1-yl)-7-[10-(3,4,5-trifluorophenyl)anthracen-9-yl]pyrene
PubChem CID167155226
Molecular FormulaC46H24F4
Molecular Weight652.69 g/mol
Exact Mass652.18
IUPAC Name2-(4-fluoronaphthalen-1-yl)-7-[10-(3,4,5-trifluorophenyl)anthracen-9-yl]pyrene
SMILESFc1cc(-c2c3ccccc3c(-c3cc4ccc5cc(-c6ccc(F)c7ccccc67)cc6ccc(c3)c4c56)c3ccccc23)cc(F)c1F
InChIInChI=1S/C46H24F4/c47-39-18-17-32(33-7-1-2-8-34(33)39)29-19-25-13-15-27-21-30(22-28-16-14-26(20-29)42(25)43(27)28)44-35-9-3-5-11-37(35)45(38-12-6-4-10-36(38)44)31-23-40(48)46(50)41(49)24-31/h1-24H
InChIKeyHEYUOMGGNAOGIZ-UHFFFAOYSA-N
XLogP13.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.69
LogP ≤ 513.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-(4-fluoronaphthalen-1-yl)-7-[10-(4-fluorophenyl)anthracen-9-yl]pyrene
CID 167155101
2-fluoro-7-[10-(4-fluorophenyl)anthracen-9-yl]pyrene
CID 167155318
2-[10-(3,5-difluorophenyl)anthracen-9-yl]pyrene
CID 167155329
1-fluoro-4-(4-phenylphenyl)naphthalene
CID 165394983
1-fluoro-9-phenyl-10-(3,4,5-trifluorophenyl)anthracene
CID 87428590
1-naphthalen-2-yl-7-(10-phenylanthracen-9-yl)pyrene
CID 142727128
1-fluoro-4-phenylnaphthalene
CID 46314926
9-naphthalen-2-yl-10-[4-[4-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]naphthalen-1-yl]phenyl]anthracene
CID 59523734
2-(4-phenylnaphthalen-1-yl)pyrene
CID 140737016
1-fluoro-6-(10-phenylanthracen-9-yl)pyrene
CID 167155180
1,3-difluoro-2-(3,4,5-trifluorophenyl)naphthalene
CID 145488519
2-anthracen-9-yl-7-(4-fluorophenyl)pyrene
CID 167155067

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoronaphthalen-1-yl)-7-[10-(3,4,5-trifluorophenyl)anthracen-9-yl]pyrene?
The IUPAC name of 2-(4-fluoronaphthalen-1-yl)-7-[10-(3,4,5-trifluorophenyl)anthracen-9-yl]pyrene (CID 167155226) is 2-(4-fluoronaphthalen-1-yl)-7-[10-(3,4,5-trifluorophenyl)anthracen-9-yl]pyrene.
What is the SMILES notation for 2-(4-fluoronaphthalen-1-yl)-7-[10-(3,4,5-trifluorophenyl)anthracen-9-yl]pyrene?
The canonical SMILES for 2-(4-fluoronaphthalen-1-yl)-7-[10-(3,4,5-trifluorophenyl)anthracen-9-yl]pyrene is Fc1cc(-c2c3ccccc3c(-c3cc4ccc5cc(-c6ccc(F)c7ccccc67)cc6ccc(c3)c4c56)c3ccccc23)cc(F)c1F.
What is the InChIKey of 2-(4-fluoronaphthalen-1-yl)-7-[10-(3,4,5-trifluorophenyl)anthracen-9-yl]pyrene?
The InChIKey is HEYUOMGGNAOGIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H24F4/c47-39-18-17-32(33-7-1-2-8-34(33)39)29-19-25-13-15-27-21-30(22-28-16-14-26(20-29)42(25)43(27)28)44-35-9-3-5-11-37(35)45(38-12-6-4-10-36(38)44)31-23-40(48)46(50)41(49)24-31/h1-24H.
What are the key properties of 2-(4-fluoronaphthalen-1-yl)-7-[10-(3,4,5-trifluorophenyl)anthracen-9-yl]pyrene?
2-(4-fluoronaphthalen-1-yl)-7-[10-(3,4,5-trifluorophenyl)anthracen-9-yl]pyrene has a molecular weight of 652.69 g/mol, XLogP of 13.60, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoronaphthalen-1-yl)-7-[10-(3,4,5-trifluorophenyl)anthracen-9-yl]pyrene is sourced from PubChem (CID 167155226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).