7-fluoro-1,2,3-tris(4-fluorophenyl)-4-[(2,3,4,5-tetraphenylcyclopenta-2,4-dien-1-ylidene)methyl]dibenzothiophene

C60H36F4S — CID 56590139

IUPAC7-fluoro-1,2,3-tris(4-fluorophenyl)-4-[(2,3,4,5-tetraphenylcyclopenta-2,4-dien-1-ylidene)methyl]dibenzothiophene
SMILESFc1ccc(-c2c(-c3ccc(F)cc3)c(-c3ccc(F)cc3)c3c(sc4cc(F)ccc43)c2C=C2C(c3ccccc3)=C(c3ccccc3)C(c3ccccc3)=C2c2ccccc2)cc1
InChIInChI=1S/C60H36F4S/c61-44-27-21-41(22-28-44)54-50(60-59(48-34-33-47(64)35-51(48)65-60)58(43-25-31-46(63)32-26-43)57(54)42-23-29-45(62)30-24-42)36-49-52(37-13-5-1-6-14-37)55(39-17-9-3-10-18-39)56(40-19-11-4-12-20-40)53(49)38-15-7-2-8-16-38/h1-36H
InChIKeyJRFYRVAHKPRQQU-UHFFFAOYSA-N
MW865.01 g/mol
LogP17.23
Rot. Bonds8

About 7-fluoro-1,2,3-tris(4-fluorophenyl)-4-[(2,3,4,5-tetraphenylcyclopenta-2,4-dien-1-ylidene)methyl]dibenzothiophene

7-fluoro-1,2,3-tris(4-fluorophenyl)-4-[(2,3,4,5-tetraphenylcyclopenta-2,4-dien-1-ylidene)methyl]dibenzothiophene (PubChem CID 56590139) has the molecular formula C60H36F4S and a molecular weight of 865.01 g/mol. Its IUPAC name is 7-fluoro-1,2,3-tris(4-fluorophenyl)-4-[(2,3,4,5-tetraphenylcyclopenta-2,4-dien-1-ylidene)methyl]dibenzothiophene.

Molecular Properties

Compound Name7-fluoro-1,2,3-tris(4-fluorophenyl)-4-[(2,3,4,5-tetraphenylcyclopenta-2,4-dien-1-ylidene)methyl]dibenzothiophene
PubChem CID56590139
Molecular FormulaC60H36F4S
Molecular Weight865.01 g/mol
Exact Mass864.25
IUPAC Name7-fluoro-1,2,3-tris(4-fluorophenyl)-4-[(2,3,4,5-tetraphenylcyclopenta-2,4-dien-1-ylidene)methyl]dibenzothiophene
SMILESFc1ccc(-c2c(-c3ccc(F)cc3)c(-c3ccc(F)cc3)c3c(sc4cc(F)ccc43)c2C=C2C(c3ccccc3)=C(c3ccccc3)C(c3ccccc3)=C2c2ccccc2)cc1
InChIInChI=1S/C60H36F4S/c61-44-27-21-41(22-28-44)54-50(60-59(48-34-33-47(64)35-51(48)65-60)58(43-25-31-46(63)32-26-43)57(54)42-23-29-45(62)30-24-42)36-49-52(37-13-5-1-6-14-37)55(39-17-9-3-10-18-39)56(40-19-11-4-12-20-40)53(49)38-15-7-2-8-16-38/h1-36H
InChIKeyJRFYRVAHKPRQQU-UHFFFAOYSA-N
XLogP17.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.01
LogP ≤ 517.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-1,2,3-tris(4-fluorophenyl)-4-[(2,3,4,5-tetraphenylcyclopenta-2,4-dien-1-ylidene)methyl]dibenzothiophene?
The IUPAC name of 7-fluoro-1,2,3-tris(4-fluorophenyl)-4-[(2,3,4,5-tetraphenylcyclopenta-2,4-dien-1-ylidene)methyl]dibenzothiophene (CID 56590139) is 7-fluoro-1,2,3-tris(4-fluorophenyl)-4-[(2,3,4,5-tetraphenylcyclopenta-2,4-dien-1-ylidene)methyl]dibenzothiophene.
What is the SMILES notation for 7-fluoro-1,2,3-tris(4-fluorophenyl)-4-[(2,3,4,5-tetraphenylcyclopenta-2,4-dien-1-ylidene)methyl]dibenzothiophene?
The canonical SMILES for 7-fluoro-1,2,3-tris(4-fluorophenyl)-4-[(2,3,4,5-tetraphenylcyclopenta-2,4-dien-1-ylidene)methyl]dibenzothiophene is Fc1ccc(-c2c(-c3ccc(F)cc3)c(-c3ccc(F)cc3)c3c(sc4cc(F)ccc43)c2C=C2C(c3ccccc3)=C(c3ccccc3)C(c3ccccc3)=C2c2ccccc2)cc1.
What is the InChIKey of 7-fluoro-1,2,3-tris(4-fluorophenyl)-4-[(2,3,4,5-tetraphenylcyclopenta-2,4-dien-1-ylidene)methyl]dibenzothiophene?
The InChIKey is JRFYRVAHKPRQQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H36F4S/c61-44-27-21-41(22-28-44)54-50(60-59(48-34-33-47(64)35-51(48)65-60)58(43-25-31-46(63)32-26-43)57(54)42-23-29-45(62)30-24-42)36-49-52(37-13-5-1-6-14-37)55(39-17-9-3-10-18-39)56(40-19-11-4-12-20-40)53(49)38-15-7-2-8-16-38/h1-36H.
What are the key properties of 7-fluoro-1,2,3-tris(4-fluorophenyl)-4-[(2,3,4,5-tetraphenylcyclopenta-2,4-dien-1-ylidene)methyl]dibenzothiophene?
7-fluoro-1,2,3-tris(4-fluorophenyl)-4-[(2,3,4,5-tetraphenylcyclopenta-2,4-dien-1-ylidene)methyl]dibenzothiophene has a molecular weight of 865.01 g/mol, XLogP of 17.23, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-1,2,3-tris(4-fluorophenyl)-4-[(2,3,4,5-tetraphenylcyclopenta-2,4-dien-1-ylidene)methyl]dibenzothiophene is sourced from PubChem (CID 56590139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).