1-fluoro-7-heptyl-2-(3,4,5-trifluorophenyl)phenanthrene

C27H24F4 — CID 139884077

IUPAC1-fluoro-7-heptyl-2-(3,4,5-trifluorophenyl)phenanthrene
SMILESCCCCCCCc1ccc2c(ccc3c(F)c(-c4cc(F)c(F)c(F)c4)ccc32)c1
InChIInChI=1S/C27H24F4/c1-2-3-4-5-6-7-17-8-10-20-18(14-17)9-11-23-22(20)13-12-21(26(23)30)19-15-24(28)27(31)25(29)16-19/h8-16H,2-7H2,1H3
InChIKeyLLVWLCKLZYGQBY-UHFFFAOYSA-N
MW424.48 g/mol
LogP8.73
Rot. Bonds7

About 1-fluoro-7-heptyl-2-(3,4,5-trifluorophenyl)phenanthrene

1-fluoro-7-heptyl-2-(3,4,5-trifluorophenyl)phenanthrene (PubChem CID 139884077) has the molecular formula C27H24F4 and a molecular weight of 424.48 g/mol. Its IUPAC name is 1-fluoro-7-heptyl-2-(3,4,5-trifluorophenyl)phenanthrene.

Molecular Properties

Compound Name1-fluoro-7-heptyl-2-(3,4,5-trifluorophenyl)phenanthrene
PubChem CID139884077
Molecular FormulaC27H24F4
Molecular Weight424.48 g/mol
Exact Mass424.18
IUPAC Name1-fluoro-7-heptyl-2-(3,4,5-trifluorophenyl)phenanthrene
SMILESCCCCCCCc1ccc2c(ccc3c(F)c(-c4cc(F)c(F)c(F)c4)ccc32)c1
InChIInChI=1S/C27H24F4/c1-2-3-4-5-6-7-17-8-10-20-18(14-17)9-11-23-22(20)13-12-21(26(23)30)19-15-24(28)27(31)25(29)16-19/h8-16H,2-7H2,1H3
InChIKeyLLVWLCKLZYGQBY-UHFFFAOYSA-N
XLogP8.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.48
LogP ≤ 58.73
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

2,6-difluoro-4-(1-fluoro-7-heptylphenanthren-2-yl)benzonitrile
CID 22044556
6-butyl-1-fluoro-2-[4-(4-methylphenyl)phenyl]naphthalene;1-fluoro-2-[4-(4-methylphenyl)phenyl]-6-pentylnaphthalene
CID 18411080
1-fluoro-7-hexyl-2-(3,4,5-trifluorophenyl)-9,10-dihydrophenanthrene
CID 139883671
6-butyl-2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]naphthalene-1-carbaldehyde
CID 91201784
1,2-difluoro-6-(2-fluoro-4-heptylphenyl)naphthalene
CID 139847108
2-propyl-7-(3,4,5-trifluorophenyl)phenanthrene
CID 22044943
2-(4-chloro-3,5-difluorophenyl)-7-ethyl-1-fluorophenanthrene
CID 139884406
2,3-difluoro-1-(2-fluoro-4-nonylphenyl)-4-(4-nonylphenyl)benzene
CID 10768709
6-[2,6-difluoro-4-(2-fluoro-4-heptylphenyl)phenyl]-1,2,3-trifluoronaphthalene
CID 139846986
9,23-didecyl-16-thiaheptacyclo[15.12.0.02,15.05,14.06,11.018,27.021,26]nonacosa-1(17),2(15),3,5(14),6(11),7,9,12,18(27),19,21(26),22,24,28-tetradecaene
CID 158576615
7,20-bis(4-dodecylphenyl)hexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1(14),2(11),3,5(10),6,8,12,15(24),16,18(23),19,21,25-tridecaene
CID 58411450
1-[4-(2,6-difluoro-4-pentylphenyl)-2-fluorophenyl]-2,3-difluoro-4-(3,4,5-trifluorophenyl)benzene
CID 118593552

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-7-heptyl-2-(3,4,5-trifluorophenyl)phenanthrene?
The IUPAC name of 1-fluoro-7-heptyl-2-(3,4,5-trifluorophenyl)phenanthrene (CID 139884077) is 1-fluoro-7-heptyl-2-(3,4,5-trifluorophenyl)phenanthrene.
What is the SMILES notation for 1-fluoro-7-heptyl-2-(3,4,5-trifluorophenyl)phenanthrene?
The canonical SMILES for 1-fluoro-7-heptyl-2-(3,4,5-trifluorophenyl)phenanthrene is CCCCCCCc1ccc2c(ccc3c(F)c(-c4cc(F)c(F)c(F)c4)ccc32)c1.
What is the InChIKey of 1-fluoro-7-heptyl-2-(3,4,5-trifluorophenyl)phenanthrene?
The InChIKey is LLVWLCKLZYGQBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F4/c1-2-3-4-5-6-7-17-8-10-20-18(14-17)9-11-23-22(20)13-12-21(26(23)30)19-15-24(28)27(31)25(29)16-19/h8-16H,2-7H2,1H3.
What are the key properties of 1-fluoro-7-heptyl-2-(3,4,5-trifluorophenyl)phenanthrene?
1-fluoro-7-heptyl-2-(3,4,5-trifluorophenyl)phenanthrene has a molecular weight of 424.48 g/mol, XLogP of 8.73, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-7-heptyl-2-(3,4,5-trifluorophenyl)phenanthrene is sourced from PubChem (CID 139884077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).