2,3-bis(4-fluorophenyl)-1,4-bis(4-methoxyphenyl)triphenylene

C44H30F2O2 — CID 167529949

IUPAC2,3-bis(4-fluorophenyl)-1,4-bis(4-methoxyphenyl)triphenylene
SMILESCOc1ccc(-c2c(-c3ccc(F)cc3)c(-c3ccc(F)cc3)c(-c3ccc(OC)cc3)c3c4ccccc4c4ccccc4c23)cc1
InChIInChI=1S/C44H30F2O2/c1-47-33-23-15-29(16-24-33)41-39(27-11-19-31(45)20-12-27)40(28-13-21-32(46)22-14-28)42(30-17-25-34(48-2)26-18-30)44-38-10-6-4-8-36(38)35-7-3-5-9-37(35)43(41)44/h3-26H,1-2H3
InChIKeyWHIFDIDGLFEZKV-UHFFFAOYSA-N
MW628.72 g/mol
LogP12.11
Rot. Bonds6

About 2,3-bis(4-fluorophenyl)-1,4-bis(4-methoxyphenyl)triphenylene

2,3-bis(4-fluorophenyl)-1,4-bis(4-methoxyphenyl)triphenylene (PubChem CID 167529949) has the molecular formula C44H30F2O2 and a molecular weight of 628.72 g/mol. Its IUPAC name is 2,3-bis(4-fluorophenyl)-1,4-bis(4-methoxyphenyl)triphenylene.

Molecular Properties

Compound Name2,3-bis(4-fluorophenyl)-1,4-bis(4-methoxyphenyl)triphenylene
PubChem CID167529949
Molecular FormulaC44H30F2O2
Molecular Weight628.72 g/mol
Exact Mass628.22
IUPAC Name2,3-bis(4-fluorophenyl)-1,4-bis(4-methoxyphenyl)triphenylene
SMILESCOc1ccc(-c2c(-c3ccc(F)cc3)c(-c3ccc(F)cc3)c(-c3ccc(OC)cc3)c3c4ccccc4c4ccccc4c23)cc1
InChIInChI=1S/C44H30F2O2/c1-47-33-23-15-29(16-24-33)41-39(27-11-19-31(45)20-12-27)40(28-13-21-32(46)22-14-28)42(30-17-25-34(48-2)26-18-30)44-38-10-6-4-8-36(38)35-7-3-5-9-37(35)43(41)44/h3-26H,1-2H3
InChIKeyWHIFDIDGLFEZKV-UHFFFAOYSA-N
XLogP12.11
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.72
LogP ≤ 512.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2,3-bis(4-fluorophenyl)-1,4-bis(4-methoxyphenyl)triphenylene?
The IUPAC name of 2,3-bis(4-fluorophenyl)-1,4-bis(4-methoxyphenyl)triphenylene (CID 167529949) is 2,3-bis(4-fluorophenyl)-1,4-bis(4-methoxyphenyl)triphenylene.
What is the SMILES notation for 2,3-bis(4-fluorophenyl)-1,4-bis(4-methoxyphenyl)triphenylene?
The canonical SMILES for 2,3-bis(4-fluorophenyl)-1,4-bis(4-methoxyphenyl)triphenylene is COc1ccc(-c2c(-c3ccc(F)cc3)c(-c3ccc(F)cc3)c(-c3ccc(OC)cc3)c3c4ccccc4c4ccccc4c23)cc1.
What is the InChIKey of 2,3-bis(4-fluorophenyl)-1,4-bis(4-methoxyphenyl)triphenylene?
The InChIKey is WHIFDIDGLFEZKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H30F2O2/c1-47-33-23-15-29(16-24-33)41-39(27-11-19-31(45)20-12-27)40(28-13-21-32(46)22-14-28)42(30-17-25-34(48-2)26-18-30)44-38-10-6-4-8-36(38)35-7-3-5-9-37(35)43(41)44/h3-26H,1-2H3.
What are the key properties of 2,3-bis(4-fluorophenyl)-1,4-bis(4-methoxyphenyl)triphenylene?
2,3-bis(4-fluorophenyl)-1,4-bis(4-methoxyphenyl)triphenylene has a molecular weight of 628.72 g/mol, XLogP of 12.11, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(4-fluorophenyl)-1,4-bis(4-methoxyphenyl)triphenylene is sourced from PubChem (CID 167529949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).