1,8,9,9,10,10-hexafluoro-2-[2-(2-fluoro-4-pentylphenyl)ethyl]-7-propylphenanthrene

C30H29F7 — CID 88552688

IUPAC1,8,9,9,10,10-hexafluoro-2-[2-(2-fluoro-4-pentylphenyl)ethyl]-7-propylphenanthrene
SMILESCCCCCc1ccc(CCc2ccc3c(c2F)C(F)(F)C(F)(F)c2c-3ccc(CCC)c2F)c(F)c1
InChIInChI=1S/C30H29F7/c1-3-5-6-8-18-9-10-19(24(31)17-18)11-12-21-14-16-23-22-15-13-20(7-4-2)27(32)25(22)29(34,35)30(36,37)26(23)28(21)33/h9-10,13-17H,3-8,11-12H2,1-2H3
InChIKeyGFIZGQSMTDUMKN-UHFFFAOYSA-N
MW522.55 g/mol
LogP9.44
Rot. Bonds9

About 1,8,9,9,10,10-hexafluoro-2-[2-(2-fluoro-4-pentylphenyl)ethyl]-7-propylphenanthrene

1,8,9,9,10,10-hexafluoro-2-[2-(2-fluoro-4-pentylphenyl)ethyl]-7-propylphenanthrene (PubChem CID 88552688) has the molecular formula C30H29F7 and a molecular weight of 522.55 g/mol. Its IUPAC name is 1,8,9,9,10,10-hexafluoro-2-[2-(2-fluoro-4-pentylphenyl)ethyl]-7-propylphenanthrene.

Molecular Properties

Compound Name1,8,9,9,10,10-hexafluoro-2-[2-(2-fluoro-4-pentylphenyl)ethyl]-7-propylphenanthrene
PubChem CID88552688
Molecular FormulaC30H29F7
Molecular Weight522.55 g/mol
Exact Mass522.22
IUPAC Name1,8,9,9,10,10-hexafluoro-2-[2-(2-fluoro-4-pentylphenyl)ethyl]-7-propylphenanthrene
SMILESCCCCCc1ccc(CCc2ccc3c(c2F)C(F)(F)C(F)(F)c2c-3ccc(CCC)c2F)c(F)c1
InChIInChI=1S/C30H29F7/c1-3-5-6-8-18-9-10-19(24(31)17-18)11-12-21-14-16-23-22-15-13-20(7-4-2)27(32)25(22)29(34,35)30(36,37)26(23)28(21)33/h9-10,13-17H,3-8,11-12H2,1-2H3
InChIKeyGFIZGQSMTDUMKN-UHFFFAOYSA-N
XLogP9.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.55
LogP ≤ 59.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,8,9,9,10,10-hexafluoro-2-(3-fluoro-4-pentylphenyl)-7-propylphenanthrene
CID 88552672
1,8,9,9,10,10-hexafluoro-2-[(4-pentylphenoxy)methyl]-7-propylphenanthrene
CID 88552676
2-(4-but-3-enyl-2-fluorophenyl)-1,8,9,9,10,10-hexafluoro-7-propylphenanthrene
CID 88552650
2-[(2,3-difluoro-4-pentylphenyl)methoxy]-1,8,9,9,10,10-hexafluoro-7-propylphenanthrene
CID 88552760
4-(2-bromoethyl)-2-fluoro-1-propylbenzene
CID 19988249
1-fluoro-6-[2-(2-fluoro-4-pentylphenyl)ethyl]-2-[2-(4-fluorophenyl)ethyl]naphthalene
CID 139874274
2-[2-(4-chlorophenyl)ethyl]-1-fluoro-6-[2-(2-fluoro-4-pentylphenyl)ethyl]naphthalene
CID 139874282
1,2,3-trifluoro-5-[2-fluoro-4-[2-(2-fluoro-4-propylphenyl)ethyl]phenyl]benzene
CID 18513410
2-fluoro-4-(4-heptylphenyl)-1-[2-(4-propylphenyl)ethyl]benzene
CID 19906984
2,3-difluoro-1-[2-[4-(2-fluoro-4-pentylphenyl)cyclohexyl]ethyl]-4-propylbenzene
CID 58141062
2,3-difluoro-1-[4-[(3-fluoro-4-propylphenoxy)methyl]phenyl]-4-pentylbenzene
CID 58141396
(3-fluoro-4-nonylphenyl)methanol
CID 174919502

Frequently Asked Questions

What is the IUPAC name of 1,8,9,9,10,10-hexafluoro-2-[2-(2-fluoro-4-pentylphenyl)ethyl]-7-propylphenanthrene?
The IUPAC name of 1,8,9,9,10,10-hexafluoro-2-[2-(2-fluoro-4-pentylphenyl)ethyl]-7-propylphenanthrene (CID 88552688) is 1,8,9,9,10,10-hexafluoro-2-[2-(2-fluoro-4-pentylphenyl)ethyl]-7-propylphenanthrene.
What is the SMILES notation for 1,8,9,9,10,10-hexafluoro-2-[2-(2-fluoro-4-pentylphenyl)ethyl]-7-propylphenanthrene?
The canonical SMILES for 1,8,9,9,10,10-hexafluoro-2-[2-(2-fluoro-4-pentylphenyl)ethyl]-7-propylphenanthrene is CCCCCc1ccc(CCc2ccc3c(c2F)C(F)(F)C(F)(F)c2c-3ccc(CCC)c2F)c(F)c1.
What is the InChIKey of 1,8,9,9,10,10-hexafluoro-2-[2-(2-fluoro-4-pentylphenyl)ethyl]-7-propylphenanthrene?
The InChIKey is GFIZGQSMTDUMKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F7/c1-3-5-6-8-18-9-10-19(24(31)17-18)11-12-21-14-16-23-22-15-13-20(7-4-2)27(32)25(22)29(34,35)30(36,37)26(23)28(21)33/h9-10,13-17H,3-8,11-12H2,1-2H3.
What are the key properties of 1,8,9,9,10,10-hexafluoro-2-[2-(2-fluoro-4-pentylphenyl)ethyl]-7-propylphenanthrene?
1,8,9,9,10,10-hexafluoro-2-[2-(2-fluoro-4-pentylphenyl)ethyl]-7-propylphenanthrene has a molecular weight of 522.55 g/mol, XLogP of 9.44, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8,9,9,10,10-hexafluoro-2-[2-(2-fluoro-4-pentylphenyl)ethyl]-7-propylphenanthrene is sourced from PubChem (CID 88552688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).