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

C69H64F6NO7P — CID 162260416

IUPAC4-[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
SMILESCCCCCOc1ccc(-c2ccc(C#Cc3ccc(-c4ccc(F)c(F)c4)cc3F)cc2[N+](=O)[O-])cc1.CCCCCOc1ccc2c(c1)Cc1cc(C#Cc3ccc(-c4ccc(F)c(F)c4)cc3F)ccc1-2.CCOP(OCC)OCC
InChIInChI=1S/C32H25F3O.C31H24F3NO3.C6H15O3P/c1-2-3-4-15-36-27-11-13-29-26(18-27)17-25-16-21(6-12-28(25)29)5-7-22-8-9-23(19-31(22)34)24-10-14-30(33)32(35)20-24;1-2-3-4-17-38-26-13-10-22(11-14-26)27-15-6-21(18-31(27)35(36)37)5-7-23-8-9-24(19-29(23)33)25-12-16-28(32)30(34)20-25;1-4-7-10(8-5-2)9-6-3/h6,8-14,16,18-20H,2-4,15,17H2,1H3;6,8-16,18-20H,2-4,17H2,1H3;4-6H2,1-3H3
InChIKeyZZEDLZQDMWCVGP-UHFFFAOYSA-N
MW1164.23 g/mol
LogP18.95
Rot. Bonds20

About 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

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 (PubChem CID 162260416) has the molecular formula C69H64F6NO7P and a molecular weight of 1164.23 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID162260416
Molecular FormulaC69H64F6NO7P
Molecular Weight1164.23 g/mol
Exact Mass1163.43
IUPAC Name4-[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
SMILESCCCCCOc1ccc(-c2ccc(C#Cc3ccc(-c4ccc(F)c(F)c4)cc3F)cc2[N+](=O)[O-])cc1.CCCCCOc1ccc2c(c1)Cc1cc(C#Cc3ccc(-c4ccc(F)c(F)c4)cc3F)ccc1-2.CCOP(OCC)OCC
InChIInChI=1S/C32H25F3O.C31H24F3NO3.C6H15O3P/c1-2-3-4-15-36-27-11-13-29-26(18-27)17-25-16-21(6-12-28(25)29)5-7-22-8-9-23(19-31(22)34)24-10-14-30(33)32(35)20-24;1-2-3-4-17-38-26-13-10-22(11-14-26)27-15-6-21(18-31(27)35(36)37)5-7-23-8-9-24(19-29(23)33)25-12-16-28(32)30(34)20-25;1-4-7-10(8-5-2)9-6-3/h6,8-14,16,18-20H,2-4,15,17H2,1H3;6,8-16,18-20H,2-4,17H2,1H3;4-6H2,1-3H3
InChIKeyZZEDLZQDMWCVGP-UHFFFAOYSA-N
XLogP18.95
TPSA89.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001164.23
LogP ≤ 518.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCOc1ccc(-c2ccc(C#Cc3ccc(-c4ccc(F)c(F)c4)cc3F)cc2[N+](=O)[O-])cc1.CCCCCOc1ccc2c(c1)Cc1cc(C#Cc3ccc(-c4ccc(F)c(F)c4)cc3F)ccc1-2.CCOP(OCC)OCC.
What is the InChIKey of 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?
The InChIKey is ZZEDLZQDMWCVGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25F3O.C31H24F3NO3.C6H15O3P/c1-2-3-4-15-36-27-11-13-29-26(18-27)17-25-16-21(6-12-28(25)29)5-7-22-8-9-23(19-31(22)34)24-10-14-30(33)32(35)20-24;1-2-3-4-17-38-26-13-10-22(11-14-26)27-15-6-21(18-31(27)35(36)37)5-7-23-8-9-24(19-29(23)33)25-12-16-28(32)30(34)20-25;1-4-7-10(8-5-2)9-6-3/h6,8-14,16,18-20H,2-4,15,17H2,1H3;6,8-16,18-20H,2-4,17H2,1H3;4-6H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 1164.23 g/mol, XLogP of 18.95, 20 rotatable bonds, 0 hydrogen bond donors, and 7 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-pentoxyphenyl)benzene;2-[2-[4-(3,4-difluorophenyl)-2-fluorophenyl]ethynyl]-7-pentoxy-9H-fluorene;triethyl phosphite is sourced from PubChem (CID 162260416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).