4-[2-[4-(3,4-difluorophenyl)-2-fluorophenyl]ethynyl]-2-nitro-1-(4-pentylphenyl)benzene;2-[2-[4-(3,4-difluorophenyl)-2-fluorophenyl]ethynyl]-7-pentyl-9H-fluorene

C63H49F6NO2 — CID 158213667

IUPAC4-[2-[4-(3,4-difluorophenyl)-2-fluorophenyl]ethynyl]-2-nitro-1-(4-pentylphenyl)benzene;2-[2-[4-(3,4-difluorophenyl)-2-fluorophenyl]ethynyl]-7-pentyl-9H-fluorene
SMILESCCCCCc1ccc(-c2ccc(C#Cc3ccc(-c4ccc(F)c(F)c4)cc3F)cc2[N+](=O)[O-])cc1.CCCCCc1ccc2c(c1)Cc1cc(C#Cc3ccc(-c4ccc(F)c(F)c4)cc3F)ccc1-2
InChIInChI=1S/C32H25F3.C31H24F3NO2/c1-2-3-4-5-21-7-13-28-26(16-21)18-27-17-22(8-14-29(27)28)6-9-23-10-11-24(19-31(23)34)25-12-15-30(33)32(35)20-25;1-2-3-4-5-21-6-10-23(11-7-21)27-16-9-22(18-31(27)35(36)37)8-12-24-13-14-25(19-29(24)33)26-15-17-28(32)30(34)20-26/h7-8,10-17,19-20H,2-5,18H2,1H3;6-7,9-11,13-20H,2-5H2,1H3
InChIKeyGCJMUNFOKNIFOY-UHFFFAOYSA-N
MW966.08 g/mol
LogP16.95
Rot. Bonds12

About 4-[2-[4-(3,4-difluorophenyl)-2-fluorophenyl]ethynyl]-2-nitro-1-(4-pentylphenyl)benzene;2-[2-[4-(3,4-difluorophenyl)-2-fluorophenyl]ethynyl]-7-pentyl-9H-fluorene

4-[2-[4-(3,4-difluorophenyl)-2-fluorophenyl]ethynyl]-2-nitro-1-(4-pentylphenyl)benzene;2-[2-[4-(3,4-difluorophenyl)-2-fluorophenyl]ethynyl]-7-pentyl-9H-fluorene (PubChem CID 158213667) has the molecular formula C63H49F6NO2 and a molecular weight of 966.08 g/mol. Its IUPAC name is 4-[2-[4-(3,4-difluorophenyl)-2-fluorophenyl]ethynyl]-2-nitro-1-(4-pentylphenyl)benzene;2-[2-[4-(3,4-difluorophenyl)-2-fluorophenyl]ethynyl]-7-pentyl-9H-fluorene.

Molecular Properties

Compound Name4-[2-[4-(3,4-difluorophenyl)-2-fluorophenyl]ethynyl]-2-nitro-1-(4-pentylphenyl)benzene;2-[2-[4-(3,4-difluorophenyl)-2-fluorophenyl]ethynyl]-7-pentyl-9H-fluorene
PubChem CID158213667
Molecular FormulaC63H49F6NO2
Molecular Weight966.08 g/mol
Exact Mass965.37
IUPAC Name4-[2-[4-(3,4-difluorophenyl)-2-fluorophenyl]ethynyl]-2-nitro-1-(4-pentylphenyl)benzene;2-[2-[4-(3,4-difluorophenyl)-2-fluorophenyl]ethynyl]-7-pentyl-9H-fluorene
SMILESCCCCCc1ccc(-c2ccc(C#Cc3ccc(-c4ccc(F)c(F)c4)cc3F)cc2[N+](=O)[O-])cc1.CCCCCc1ccc2c(c1)Cc1cc(C#Cc3ccc(-c4ccc(F)c(F)c4)cc3F)ccc1-2
InChIInChI=1S/C32H25F3.C31H24F3NO2/c1-2-3-4-5-21-7-13-28-26(16-21)18-27-17-22(8-14-29(27)28)6-9-23-10-11-24(19-31(23)34)25-12-15-30(33)32(35)20-25;1-2-3-4-5-21-6-10-23(11-7-21)27-16-9-22(18-31(27)35(36)37)8-12-24-13-14-25(19-29(24)33)26-15-17-28(32)30(34)20-26/h7-8,10-17,19-20H,2-5,18H2,1H3;6-7,9-11,13-20H,2-5H2,1H3
InChIKeyGCJMUNFOKNIFOY-UHFFFAOYSA-N
XLogP16.95
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500966.08
LogP ≤ 516.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-[2-[4-(3,4-difluorophenyl)-2-fluorophenyl]ethynyl]-2-nitro-1-(4-pentylphenyl)benzene;2-[2-[4-(3,4-difluorophenyl)-2-fluorophenyl]ethynyl]-7-pentyl-9H-fluorene with MolForge

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Related Compounds

4-[2-[4-(3,4-difluorophenyl)-2-fluorophenyl]ethynyl]-2-nitro-1-(4-pentoxyphenyl)benzene;2-[2-[4-(3,4-difluorophenyl)-2-fluorophenyl]ethynyl]-7-pentoxy-9H-fluorene;triethyl phosphite
CID 162260416
4-butyl-1-(4-butylphenyl)-2-nitrobenzene
CID 126671898
1,2-difluoro-4-[2-fluoro-4-[2-(2-methyl-4-pentylphenyl)ethynyl]phenyl]benzene
CID 134415370
4-chloro-2-nitro-1-(4-octylphenyl)benzene
CID 54766745
2,3-difluoro-6-[2-[2-fluoro-4-(4-heptylphenyl)phenyl]ethynyl]naphthalene
CID 139847021
2,3-difluoro-6-[2-[2-fluoro-4-(2-fluoro-4-heptylphenyl)phenyl]ethynyl]naphthalene
CID 139847102
2-[2-[2-fluoro-4-(3-fluoro-4-methylphenyl)phenyl]ethynyl]-7-pentoxy-9H-fluorene
CID 162234493
2-fluoro-1,4-bis[2-(4-heptylphenyl)ethynyl]benzene
CID 18959969
4-chloro-2-fluoro-1-[2-[4-(4-hexylphenyl)phenyl]ethynyl]benzene
CID 139730162
2-fluoro-1-[2-(4-heptylphenyl)ethynyl]-4-[2-(4-methylphenyl)ethynyl]benzene
CID 54074028
2-(3,4-difluorophenyl)-1-fluoro-7-heptyl-9H-fluorene
CID 139883894
4-chloro-2-fluoro-1-[2-(4-pentylphenyl)ethynyl]benzene
CID 139730169

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(3,4-difluorophenyl)-2-fluorophenyl]ethynyl]-2-nitro-1-(4-pentylphenyl)benzene;2-[2-[4-(3,4-difluorophenyl)-2-fluorophenyl]ethynyl]-7-pentyl-9H-fluorene?
The IUPAC name of 4-[2-[4-(3,4-difluorophenyl)-2-fluorophenyl]ethynyl]-2-nitro-1-(4-pentylphenyl)benzene;2-[2-[4-(3,4-difluorophenyl)-2-fluorophenyl]ethynyl]-7-pentyl-9H-fluorene (CID 158213667) is 4-[2-[4-(3,4-difluorophenyl)-2-fluorophenyl]ethynyl]-2-nitro-1-(4-pentylphenyl)benzene;2-[2-[4-(3,4-difluorophenyl)-2-fluorophenyl]ethynyl]-7-pentyl-9H-fluorene.
What is the SMILES notation for 4-[2-[4-(3,4-difluorophenyl)-2-fluorophenyl]ethynyl]-2-nitro-1-(4-pentylphenyl)benzene;2-[2-[4-(3,4-difluorophenyl)-2-fluorophenyl]ethynyl]-7-pentyl-9H-fluorene?
The canonical SMILES for 4-[2-[4-(3,4-difluorophenyl)-2-fluorophenyl]ethynyl]-2-nitro-1-(4-pentylphenyl)benzene;2-[2-[4-(3,4-difluorophenyl)-2-fluorophenyl]ethynyl]-7-pentyl-9H-fluorene is CCCCCc1ccc(-c2ccc(C#Cc3ccc(-c4ccc(F)c(F)c4)cc3F)cc2[N+](=O)[O-])cc1.CCCCCc1ccc2c(c1)Cc1cc(C#Cc3ccc(-c4ccc(F)c(F)c4)cc3F)ccc1-2.
What is the InChIKey of 4-[2-[4-(3,4-difluorophenyl)-2-fluorophenyl]ethynyl]-2-nitro-1-(4-pentylphenyl)benzene;2-[2-[4-(3,4-difluorophenyl)-2-fluorophenyl]ethynyl]-7-pentyl-9H-fluorene?
The InChIKey is GCJMUNFOKNIFOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25F3.C31H24F3NO2/c1-2-3-4-5-21-7-13-28-26(16-21)18-27-17-22(8-14-29(27)28)6-9-23-10-11-24(19-31(23)34)25-12-15-30(33)32(35)20-25;1-2-3-4-5-21-6-10-23(11-7-21)27-16-9-22(18-31(27)35(36)37)8-12-24-13-14-25(19-29(24)33)26-15-17-28(32)30(34)20-26/h7-8,10-17,19-20H,2-5,18H2,1H3;6-7,9-11,13-20H,2-5H2,1H3.
What are the key properties of 4-[2-[4-(3,4-difluorophenyl)-2-fluorophenyl]ethynyl]-2-nitro-1-(4-pentylphenyl)benzene;2-[2-[4-(3,4-difluorophenyl)-2-fluorophenyl]ethynyl]-7-pentyl-9H-fluorene?
4-[2-[4-(3,4-difluorophenyl)-2-fluorophenyl]ethynyl]-2-nitro-1-(4-pentylphenyl)benzene;2-[2-[4-(3,4-difluorophenyl)-2-fluorophenyl]ethynyl]-7-pentyl-9H-fluorene has a molecular weight of 966.08 g/mol, XLogP of 16.95, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(3,4-difluorophenyl)-2-fluorophenyl]ethynyl]-2-nitro-1-(4-pentylphenyl)benzene;2-[2-[4-(3,4-difluorophenyl)-2-fluorophenyl]ethynyl]-7-pentyl-9H-fluorene is sourced from PubChem (CID 158213667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).