1,8-difluoro-2-heptyl-7-hexyl-9,10-dihydrophenanthrene

C27H36F2 — CID 174389855

IUPAC1,8-difluoro-2-heptyl-7-hexyl-9,10-dihydrophenanthrene
SMILESCCCCCCCc1ccc2c(c1F)CCc1c-2ccc(CCCCCC)c1F
InChIInChI=1S/C27H36F2/c1-3-5-7-9-11-13-21-15-17-23-22-16-14-20(12-10-8-6-4-2)26(28)24(22)18-19-25(23)27(21)29/h14-17H,3-13,18-19H2,1-2H3
InChIKeyCPEAAGCDFABPJC-UHFFFAOYSA-N
MW398.58 g/mol
LogP8.37
Rot. Bonds11

About 1,8-difluoro-2-heptyl-7-hexyl-9,10-dihydrophenanthrene

1,8-difluoro-2-heptyl-7-hexyl-9,10-dihydrophenanthrene (PubChem CID 174389855) has the molecular formula C27H36F2 and a molecular weight of 398.58 g/mol. Its IUPAC name is 1,8-difluoro-2-heptyl-7-hexyl-9,10-dihydrophenanthrene.

Molecular Properties

Compound Name1,8-difluoro-2-heptyl-7-hexyl-9,10-dihydrophenanthrene
PubChem CID174389855
Molecular FormulaC27H36F2
Molecular Weight398.58 g/mol
Exact Mass398.28
IUPAC Name1,8-difluoro-2-heptyl-7-hexyl-9,10-dihydrophenanthrene
SMILESCCCCCCCc1ccc2c(c1F)CCc1c-2ccc(CCCCCC)c1F
InChIInChI=1S/C27H36F2/c1-3-5-7-9-11-13-21-15-17-23-22-16-14-20(12-10-8-6-4-2)26(28)24(22)18-19-25(23)27(21)29/h14-17H,3-13,18-19H2,1-2H3
InChIKeyCPEAAGCDFABPJC-UHFFFAOYSA-N
XLogP8.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.58
LogP ≤ 58.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,8-difluoro-2-hexyl-7-propoxy-9,10-dihydrophenanthrene
CID 174404195
4-(8-fluoro-7-pentyl-9,10-dihydrophenanthren-2-yl)benzonitrile
CID 22044703
2-decoxy-1,8-difluoro-7-hexoxy-9,10-dihydrophenanthrene
CID 21267463
2-decoxy-1,8-difluoro-7-nonoxy-9,10-dihydrophenanthrene
CID 21267095
1,8-difluoro-2-heptoxy-7-pentoxy-9,10-dihydrophenanthrene
CID 21267371
2-butoxy-1,8-difluoro-7-octoxy-9,10-dihydrophenanthrene
CID 21267281
2-butoxy-7-decoxy-1,8-difluoro-9,10-dihydrophenanthrene
CID 21267454
2,3-difluoro-1-hexyl-4-iodobenzene
CID 19911038
2,3-difluoro-4-hexylphenol
CID 19910978
2-[4-(4-butyl-2,3-difluorophenyl)phenyl]-5-heptylpyrimidine
CID 19103459
3-(4-butyl-2,3-difluorophenyl)-7-ethyl-8-fluoro-1,2-dihydronaphthalene
CID 139960469
2-fluoro-4-(8-fluoro-7-hexyl-9H-fluoren-2-yl)benzonitrile
CID 22045088

Frequently Asked Questions

What is the IUPAC name of 1,8-difluoro-2-heptyl-7-hexyl-9,10-dihydrophenanthrene?
The IUPAC name of 1,8-difluoro-2-heptyl-7-hexyl-9,10-dihydrophenanthrene (CID 174389855) is 1,8-difluoro-2-heptyl-7-hexyl-9,10-dihydrophenanthrene.
What is the SMILES notation for 1,8-difluoro-2-heptyl-7-hexyl-9,10-dihydrophenanthrene?
The canonical SMILES for 1,8-difluoro-2-heptyl-7-hexyl-9,10-dihydrophenanthrene is CCCCCCCc1ccc2c(c1F)CCc1c-2ccc(CCCCCC)c1F.
What is the InChIKey of 1,8-difluoro-2-heptyl-7-hexyl-9,10-dihydrophenanthrene?
The InChIKey is CPEAAGCDFABPJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36F2/c1-3-5-7-9-11-13-21-15-17-23-22-16-14-20(12-10-8-6-4-2)26(28)24(22)18-19-25(23)27(21)29/h14-17H,3-13,18-19H2,1-2H3.
What are the key properties of 1,8-difluoro-2-heptyl-7-hexyl-9,10-dihydrophenanthrene?
1,8-difluoro-2-heptyl-7-hexyl-9,10-dihydrophenanthrene has a molecular weight of 398.58 g/mol, XLogP of 8.37, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-difluoro-2-heptyl-7-hexyl-9,10-dihydrophenanthrene is sourced from PubChem (CID 174389855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).