4-[3-fluoro-4-[3-fluoro-4-[4-methyl-3,5-bis(phosphanyl)phenyl]phenyl]phenyl]benzenethiol

C25H20F2P2S — CID 145124804

IUPAC4-[3-fluoro-4-[3-fluoro-4-[4-methyl-3,5-bis(phosphanyl)phenyl]phenyl]phenyl]benzenethiol
SMILESCc1c(P)cc(-c2ccc(-c3ccc(-c4ccc(S)cc4)cc3F)cc2F)cc1P
InChIInChI=1S/C25H20F2P2S/c1-14-24(28)12-18(13-25(14)29)21-9-5-17(11-23(21)27)20-8-4-16(10-22(20)26)15-2-6-19(30)7-3-15/h2-13,30H,28-29H2,1H3
InChIKeyCLFAHNCAAMNLCR-UHFFFAOYSA-N
MW452.45 g/mol
LogP6.56
Rot. Bonds3

About 4-[3-fluoro-4-[3-fluoro-4-[4-methyl-3,5-bis(phosphanyl)phenyl]phenyl]phenyl]benzenethiol

4-[3-fluoro-4-[3-fluoro-4-[4-methyl-3,5-bis(phosphanyl)phenyl]phenyl]phenyl]benzenethiol (PubChem CID 145124804) has the molecular formula C25H20F2P2S and a molecular weight of 452.45 g/mol. Its IUPAC name is 4-[3-fluoro-4-[3-fluoro-4-[4-methyl-3,5-bis(phosphanyl)phenyl]phenyl]phenyl]benzenethiol.

Molecular Properties

Compound Name4-[3-fluoro-4-[3-fluoro-4-[4-methyl-3,5-bis(phosphanyl)phenyl]phenyl]phenyl]benzenethiol
PubChem CID145124804
Molecular FormulaC25H20F2P2S
Molecular Weight452.45 g/mol
Exact Mass452.07
IUPAC Name4-[3-fluoro-4-[3-fluoro-4-[4-methyl-3,5-bis(phosphanyl)phenyl]phenyl]phenyl]benzenethiol
SMILESCc1c(P)cc(-c2ccc(-c3ccc(-c4ccc(S)cc4)cc3F)cc2F)cc1P
InChIInChI=1S/C25H20F2P2S/c1-14-24(28)12-18(13-25(14)29)21-9-5-17(11-23(21)27)20-8-4-16(10-22(20)26)15-2-6-19(30)7-3-15/h2-13,30H,28-29H2,1H3
InChIKeyCLFAHNCAAMNLCR-UHFFFAOYSA-N
XLogP6.56
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.45
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-1-[3-fluoro-4-(4-methylphenyl)phenyl]-4-(4-methylphenyl)benzene;methane
CID 161341950
1,2,3-trifluoro-5-[2-fluoro-4-[4-(4-methylphenyl)phenyl]phenyl]benzene
CID 59814115
1,2,3-trifluoro-5-[2-fluoro-4-[4-(4-methylphenyl)phenyl]phenyl]benzene
CID 158177832
4-(2,4-difluorophenyl)benzenethiol
CID 142871981
4-[3-fluoro-4-[4-[(E)-pent-3-enyl]phenyl]phenyl]benzenethiol
CID 129130534
1,3-difluoro-2-(fluoromethyl)-5-[2-fluoro-4-(4-methylphenyl)phenyl]benzene
CID 59557505
[2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluoro-5-[2-fluoro-4-(4-methylphenyl)phenyl]phenyl]phosphane
CID 134374990
2-fluoro-1-(4-iodophenyl)-4-(4-methylphenyl)benzene
CID 130468833
2,6-difluoro-4-[2-fluoro-4-(4-methylphenyl)phenyl]benzonitrile
CID 90211912
1,3-difluoro-5-[2-fluoro-4-(4-methylphenyl)phenyl]-2-(trifluoromethyl)benzene;methane
CID 159994488
2-fluoro-1-[3-fluoro-4-(fluoromethyl)phenyl]-4-[2-fluoro-4-(4-methylphenyl)phenyl]benzene
CID 59499857
2-[3,5-difluoro-4-(trifluoromethyl)phenyl]-1,3-difluoro-5-[2-fluoro-4-(4-methylphenyl)phenyl]benzene
CID 145464175

Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-4-[3-fluoro-4-[4-methyl-3,5-bis(phosphanyl)phenyl]phenyl]phenyl]benzenethiol?
The IUPAC name of 4-[3-fluoro-4-[3-fluoro-4-[4-methyl-3,5-bis(phosphanyl)phenyl]phenyl]phenyl]benzenethiol (CID 145124804) is 4-[3-fluoro-4-[3-fluoro-4-[4-methyl-3,5-bis(phosphanyl)phenyl]phenyl]phenyl]benzenethiol.
What is the SMILES notation for 4-[3-fluoro-4-[3-fluoro-4-[4-methyl-3,5-bis(phosphanyl)phenyl]phenyl]phenyl]benzenethiol?
The canonical SMILES for 4-[3-fluoro-4-[3-fluoro-4-[4-methyl-3,5-bis(phosphanyl)phenyl]phenyl]phenyl]benzenethiol is Cc1c(P)cc(-c2ccc(-c3ccc(-c4ccc(S)cc4)cc3F)cc2F)cc1P.
What is the InChIKey of 4-[3-fluoro-4-[3-fluoro-4-[4-methyl-3,5-bis(phosphanyl)phenyl]phenyl]phenyl]benzenethiol?
The InChIKey is CLFAHNCAAMNLCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F2P2S/c1-14-24(28)12-18(13-25(14)29)21-9-5-17(11-23(21)27)20-8-4-16(10-22(20)26)15-2-6-19(30)7-3-15/h2-13,30H,28-29H2,1H3.
What are the key properties of 4-[3-fluoro-4-[3-fluoro-4-[4-methyl-3,5-bis(phosphanyl)phenyl]phenyl]phenyl]benzenethiol?
4-[3-fluoro-4-[3-fluoro-4-[4-methyl-3,5-bis(phosphanyl)phenyl]phenyl]phenyl]benzenethiol has a molecular weight of 452.45 g/mol, XLogP of 6.56, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-4-[3-fluoro-4-[4-methyl-3,5-bis(phosphanyl)phenyl]phenyl]phenyl]benzenethiol is sourced from PubChem (CID 145124804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).