1,8,9,9,10,10-hexafluoro-2-[(4-pentylphenoxy)methyl]-7-propylphenanthrene

C29H28F6O — CID 88552676

IUPAC1,8,9,9,10,10-hexafluoro-2-[(4-pentylphenoxy)methyl]-7-propylphenanthrene
SMILESCCCCCc1ccc(OCc2ccc3c(c2F)C(F)(F)C(F)(F)c2c-3ccc(CCC)c2F)cc1
InChIInChI=1S/C29H28F6O/c1-3-5-6-8-18-9-13-21(14-10-18)36-17-20-12-16-23-22-15-11-19(7-4-2)26(30)24(22)28(32,33)29(34,35)25(23)27(20)31/h9-16H,3-8,17H2,1-2H3
InChIKeyVQCPUNNFUDLNKN-UHFFFAOYSA-N
MW506.53 g/mol
LogP9.09
Rot. Bonds9

About 1,8,9,9,10,10-hexafluoro-2-[(4-pentylphenoxy)methyl]-7-propylphenanthrene

1,8,9,9,10,10-hexafluoro-2-[(4-pentylphenoxy)methyl]-7-propylphenanthrene (PubChem CID 88552676) has the molecular formula C29H28F6O and a molecular weight of 506.53 g/mol. Its IUPAC name is 1,8,9,9,10,10-hexafluoro-2-[(4-pentylphenoxy)methyl]-7-propylphenanthrene.

Molecular Properties

Compound Name1,8,9,9,10,10-hexafluoro-2-[(4-pentylphenoxy)methyl]-7-propylphenanthrene
PubChem CID88552676
Molecular FormulaC29H28F6O
Molecular Weight506.53 g/mol
Exact Mass506.20
IUPAC Name1,8,9,9,10,10-hexafluoro-2-[(4-pentylphenoxy)methyl]-7-propylphenanthrene
SMILESCCCCCc1ccc(OCc2ccc3c(c2F)C(F)(F)C(F)(F)c2c-3ccc(CCC)c2F)cc1
InChIInChI=1S/C29H28F6O/c1-3-5-6-8-18-9-13-21(14-10-18)36-17-20-12-16-23-22-15-11-19(7-4-2)26(30)24(22)28(32,33)29(34,35)25(23)27(20)31/h9-16H,3-8,17H2,1-2H3
InChIKeyVQCPUNNFUDLNKN-UHFFFAOYSA-N
XLogP9.09
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.53
LogP ≤ 59.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

2-[(2,3-difluoro-4-pentylphenyl)methoxy]-1,8,9,9,10,10-hexafluoro-7-propylphenanthrene
CID 88552760
1,8,9,9,10,10-hexafluoro-2-[2-(2-fluoro-4-pentylphenyl)ethyl]-7-propylphenanthrene
CID 88552688
1,8,9,9,10,10-hexafluoro-2-(3-fluoro-4-pentylphenyl)-7-propylphenanthrene
CID 88552672
2,3-difluoro-1-[4-[(3-fluoro-4-propylphenoxy)methyl]phenyl]-4-pentylbenzene
CID 58141396
1-(4-decoxyphenyl)-2,3-difluoro-4-(4-pentylphenyl)benzene;2,3-difluoro-1-(4-nonoxyphenyl)-4-(4-pentylphenyl)benzene;1-(4-dodecoxyphenyl)-2,3-difluoro-4-(4-pentylphenyl)benzene
CID 88626083
1-ethyl-4-[(4-pentylphenyl)methoxy]benzene
CID 142992218
1-fluoro-3-[(4-hexylphenoxy)methyl]benzene
CID 123640981
2,3-difluoro-1-(4-octoxyphenyl)-4-[4-(4-octylphenyl)phenyl]benzene
CID 19108037
4-[(4-butylphenoxy)methyl]-3-fluoroaniline
CID 115492298
2,3-difluoro-1-pentyl-4-[4-(4-pentylphenyl)phenyl]benzene
CID 22960039
1-hexoxy-4-pentylbenzene
CID 54277450
2-[difluoro-(4-pentylphenoxy)methyl]-1,8,9,10-tetrafluoro-7-propyl-9,10-dihydrophenanthrene
CID 88552614

Frequently Asked Questions

What is the IUPAC name of 1,8,9,9,10,10-hexafluoro-2-[(4-pentylphenoxy)methyl]-7-propylphenanthrene?
The IUPAC name of 1,8,9,9,10,10-hexafluoro-2-[(4-pentylphenoxy)methyl]-7-propylphenanthrene (CID 88552676) is 1,8,9,9,10,10-hexafluoro-2-[(4-pentylphenoxy)methyl]-7-propylphenanthrene.
What is the SMILES notation for 1,8,9,9,10,10-hexafluoro-2-[(4-pentylphenoxy)methyl]-7-propylphenanthrene?
The canonical SMILES for 1,8,9,9,10,10-hexafluoro-2-[(4-pentylphenoxy)methyl]-7-propylphenanthrene is CCCCCc1ccc(OCc2ccc3c(c2F)C(F)(F)C(F)(F)c2c-3ccc(CCC)c2F)cc1.
What is the InChIKey of 1,8,9,9,10,10-hexafluoro-2-[(4-pentylphenoxy)methyl]-7-propylphenanthrene?
The InChIKey is VQCPUNNFUDLNKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F6O/c1-3-5-6-8-18-9-13-21(14-10-18)36-17-20-12-16-23-22-15-11-19(7-4-2)26(30)24(22)28(32,33)29(34,35)25(23)27(20)31/h9-16H,3-8,17H2,1-2H3.
What are the key properties of 1,8,9,9,10,10-hexafluoro-2-[(4-pentylphenoxy)methyl]-7-propylphenanthrene?
1,8,9,9,10,10-hexafluoro-2-[(4-pentylphenoxy)methyl]-7-propylphenanthrene has a molecular weight of 506.53 g/mol, XLogP of 9.09, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8,9,9,10,10-hexafluoro-2-[(4-pentylphenoxy)methyl]-7-propylphenanthrene is sourced from PubChem (CID 88552676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).