7-(4-chloro-3,5-difluorophenyl)-1,9-difluoro-2-pentylphenanthrene

C25H19ClF4 — CID 139884018

IUPAC7-(4-chloro-3,5-difluorophenyl)-1,9-difluoro-2-pentylphenanthrene
SMILESCCCCCc1ccc2c(cc(F)c3cc(-c4cc(F)c(Cl)c(F)c4)ccc32)c1F
InChIInChI=1S/C25H19ClF4/c1-2-3-4-5-14-6-8-18-17-9-7-15(16-11-22(28)24(26)23(29)12-16)10-19(17)21(27)13-20(18)25(14)30/h6-13H,2-5H2,1H3
InChIKeyVQEBKGKALBFBHX-UHFFFAOYSA-N
MW430.87 g/mol
LogP8.60
Rot. Bonds5

About 7-(4-chloro-3,5-difluorophenyl)-1,9-difluoro-2-pentylphenanthrene

7-(4-chloro-3,5-difluorophenyl)-1,9-difluoro-2-pentylphenanthrene (PubChem CID 139884018) has the molecular formula C25H19ClF4 and a molecular weight of 430.87 g/mol. Its IUPAC name is 7-(4-chloro-3,5-difluorophenyl)-1,9-difluoro-2-pentylphenanthrene.

Molecular Properties

Compound Name7-(4-chloro-3,5-difluorophenyl)-1,9-difluoro-2-pentylphenanthrene
PubChem CID139884018
Molecular FormulaC25H19ClF4
Molecular Weight430.87 g/mol
Exact Mass430.11
IUPAC Name7-(4-chloro-3,5-difluorophenyl)-1,9-difluoro-2-pentylphenanthrene
SMILESCCCCCc1ccc2c(cc(F)c3cc(-c4cc(F)c(Cl)c(F)c4)ccc32)c1F
InChIInChI=1S/C25H19ClF4/c1-2-3-4-5-14-6-8-18-17-9-7-15(16-11-22(28)24(26)23(29)12-16)10-19(17)21(27)13-20(18)25(14)30/h6-13H,2-5H2,1H3
InChIKeyVQEBKGKALBFBHX-UHFFFAOYSA-N
XLogP8.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.87
LogP ≤ 58.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

7-(4-chloro-3-fluorophenyl)-1,9-difluoro-2-hexylphenanthrene
CID 139884181
7-(4-chloro-3-fluorophenyl)-1,9-difluoro-2-propylphenanthrene
CID 22044692
2-butyl-7-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1,9-difluorophenanthrene
CID 139883815
2-butyl-1,9-difluoro-7-[3-fluoro-4-(trifluoromethyl)phenyl]phenanthrene
CID 139884213
7-[4-(difluoromethoxy)phenyl]-1,9-difluoro-2-hexylphenanthrene
CID 139884419
2-butyl-1,9-difluoro-7-[4-(trifluoromethoxy)phenyl]phenanthrene
CID 139884143
7-(3,4-difluorophenyl)-2-ethyl-1,9-difluorophenanthrene
CID 139883287
1,9-difluoro-2-propyl-7-[4-(trifluoromethoxy)phenyl]phenanthrene
CID 22045652
2-fluoro-1-pentyl-4-(4-propylphenyl)benzene
CID 67842368
2-fluoro-4-(4-heptylphenyl)-1-pentylbenzene
CID 67842495
4-fluoro-3-octyl-8-(4-pentylphenyl)benzo[c]chromene-6-thione
CID 141230062
4-fluoro-3-hexyl-8-(4-hexylphenyl)benzo[c]chromene-6-thione
CID 141229992

Frequently Asked Questions

What is the IUPAC name of 7-(4-chloro-3,5-difluorophenyl)-1,9-difluoro-2-pentylphenanthrene?
The IUPAC name of 7-(4-chloro-3,5-difluorophenyl)-1,9-difluoro-2-pentylphenanthrene (CID 139884018) is 7-(4-chloro-3,5-difluorophenyl)-1,9-difluoro-2-pentylphenanthrene.
What is the SMILES notation for 7-(4-chloro-3,5-difluorophenyl)-1,9-difluoro-2-pentylphenanthrene?
The canonical SMILES for 7-(4-chloro-3,5-difluorophenyl)-1,9-difluoro-2-pentylphenanthrene is CCCCCc1ccc2c(cc(F)c3cc(-c4cc(F)c(Cl)c(F)c4)ccc32)c1F.
What is the InChIKey of 7-(4-chloro-3,5-difluorophenyl)-1,9-difluoro-2-pentylphenanthrene?
The InChIKey is VQEBKGKALBFBHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClF4/c1-2-3-4-5-14-6-8-18-17-9-7-15(16-11-22(28)24(26)23(29)12-16)10-19(17)21(27)13-20(18)25(14)30/h6-13H,2-5H2,1H3.
What are the key properties of 7-(4-chloro-3,5-difluorophenyl)-1,9-difluoro-2-pentylphenanthrene?
7-(4-chloro-3,5-difluorophenyl)-1,9-difluoro-2-pentylphenanthrene has a molecular weight of 430.87 g/mol, XLogP of 8.60, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chloro-3,5-difluorophenyl)-1,9-difluoro-2-pentylphenanthrene is sourced from PubChem (CID 139884018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).