14,15,16,17-tetrafluoro-1,12-bis(2,3,4,5,6-pentafluorophenyl)-3,10-diphenyl-19-oxapentacyclo[10.6.1.02,11.04,9.013,18]nonadeca-2,4,6,8,10,13(18),14,16-octaene

C42H14F14O — CID 162401762

IUPAC14,15,16,17-tetrafluoro-1,12-bis(2,3,4,5,6-pentafluorophenyl)-3,10-diphenyl-19-oxapentacyclo[10.6.1.02,11.04,9.013,18]nonadeca-2,4,6,8,10,13(18),14,16-octaene
SMILESFc1c(F)c(F)c(C23OC(c4c(F)c(F)c(F)c(F)c4F)(c4c(F)c(F)c(F)c(F)c42)c2c3c(-c3ccccc3)c3ccccc3c2-c2ccccc2)c(F)c1F
InChIInChI=1S/C42H14F14O/c43-27-23-24(28(44)34(50)33(27)49)42(26-31(47)37(53)40(56)38(54)32(26)48)22-20(16-11-5-2-6-12-16)18-14-8-7-13-17(18)19(15-9-3-1-4-10-15)21(22)41(23,57-42)25-29(45)35(51)39(55)36(52)30(25)46/h1-14H
InChIKeyCSGWPJYPIJLSGI-UHFFFAOYSA-N
MW800.55 g/mol
LogP12.05
Rot. Bonds4

About 14,15,16,17-tetrafluoro-1,12-bis(2,3,4,5,6-pentafluorophenyl)-3,10-diphenyl-19-oxapentacyclo[10.6.1.02,11.04,9.013,18]nonadeca-2,4,6,8,10,13(18),14,16-octaene

14,15,16,17-tetrafluoro-1,12-bis(2,3,4,5,6-pentafluorophenyl)-3,10-diphenyl-19-oxapentacyclo[10.6.1.02,11.04,9.013,18]nonadeca-2,4,6,8,10,13(18),14,16-octaene (PubChem CID 162401762) has the molecular formula C42H14F14O and a molecular weight of 800.55 g/mol. Its IUPAC name is 14,15,16,17-tetrafluoro-1,12-bis(2,3,4,5,6-pentafluorophenyl)-3,10-diphenyl-19-oxapentacyclo[10.6.1.02,11.04,9.013,18]nonadeca-2,4,6,8,10,13(18),14,16-octaene.

Molecular Properties

Compound Name14,15,16,17-tetrafluoro-1,12-bis(2,3,4,5,6-pentafluorophenyl)-3,10-diphenyl-19-oxapentacyclo[10.6.1.02,11.04,9.013,18]nonadeca-2,4,6,8,10,13(18),14,16-octaene
PubChem CID162401762
Molecular FormulaC42H14F14O
Molecular Weight800.55 g/mol
Exact Mass800.08
IUPAC Name14,15,16,17-tetrafluoro-1,12-bis(2,3,4,5,6-pentafluorophenyl)-3,10-diphenyl-19-oxapentacyclo[10.6.1.02,11.04,9.013,18]nonadeca-2,4,6,8,10,13(18),14,16-octaene
SMILESFc1c(F)c(F)c(C23OC(c4c(F)c(F)c(F)c(F)c4F)(c4c(F)c(F)c(F)c(F)c42)c2c3c(-c3ccccc3)c3ccccc3c2-c2ccccc2)c(F)c1F
InChIInChI=1S/C42H14F14O/c43-27-23-24(28(44)34(50)33(27)49)42(26-31(47)37(53)40(56)38(54)32(26)48)22-20(16-11-5-2-6-12-16)18-14-8-7-13-17(18)19(15-9-3-1-4-10-15)21(22)41(23,57-42)25-29(45)35(51)39(55)36(52)30(25)46/h1-14H
InChIKeyCSGWPJYPIJLSGI-UHFFFAOYSA-N
XLogP12.05
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.55
LogP ≤ 512.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 14,15,16,17-tetrafluoro-1,12-bis(2,3,4,5,6-pentafluorophenyl)-3,10-diphenyl-19-oxapentacyclo[10.6.1.02,11.04,9.013,18]nonadeca-2,4,6,8,10,13(18),14,16-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14,15,16,17-tetrafluoro-1,12-bis(2,3,4,5,6-pentafluorophenyl)-3,10-diphenyl-19-oxapentacyclo[10.6.1.02,11.04,9.013,18]nonadeca-2,4,6,8,10,13(18),14,16-octaene?
The IUPAC name of 14,15,16,17-tetrafluoro-1,12-bis(2,3,4,5,6-pentafluorophenyl)-3,10-diphenyl-19-oxapentacyclo[10.6.1.02,11.04,9.013,18]nonadeca-2,4,6,8,10,13(18),14,16-octaene (CID 162401762) is 14,15,16,17-tetrafluoro-1,12-bis(2,3,4,5,6-pentafluorophenyl)-3,10-diphenyl-19-oxapentacyclo[10.6.1.02,11.04,9.013,18]nonadeca-2,4,6,8,10,13(18),14,16-octaene.
What is the SMILES notation for 14,15,16,17-tetrafluoro-1,12-bis(2,3,4,5,6-pentafluorophenyl)-3,10-diphenyl-19-oxapentacyclo[10.6.1.02,11.04,9.013,18]nonadeca-2,4,6,8,10,13(18),14,16-octaene?
The canonical SMILES for 14,15,16,17-tetrafluoro-1,12-bis(2,3,4,5,6-pentafluorophenyl)-3,10-diphenyl-19-oxapentacyclo[10.6.1.02,11.04,9.013,18]nonadeca-2,4,6,8,10,13(18),14,16-octaene is Fc1c(F)c(F)c(C23OC(c4c(F)c(F)c(F)c(F)c4F)(c4c(F)c(F)c(F)c(F)c42)c2c3c(-c3ccccc3)c3ccccc3c2-c2ccccc2)c(F)c1F.
What is the InChIKey of 14,15,16,17-tetrafluoro-1,12-bis(2,3,4,5,6-pentafluorophenyl)-3,10-diphenyl-19-oxapentacyclo[10.6.1.02,11.04,9.013,18]nonadeca-2,4,6,8,10,13(18),14,16-octaene?
The InChIKey is CSGWPJYPIJLSGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H14F14O/c43-27-23-24(28(44)34(50)33(27)49)42(26-31(47)37(53)40(56)38(54)32(26)48)22-20(16-11-5-2-6-12-16)18-14-8-7-13-17(18)19(15-9-3-1-4-10-15)21(22)41(23,57-42)25-29(45)35(51)39(55)36(52)30(25)46/h1-14H.
What are the key properties of 14,15,16,17-tetrafluoro-1,12-bis(2,3,4,5,6-pentafluorophenyl)-3,10-diphenyl-19-oxapentacyclo[10.6.1.02,11.04,9.013,18]nonadeca-2,4,6,8,10,13(18),14,16-octaene?
14,15,16,17-tetrafluoro-1,12-bis(2,3,4,5,6-pentafluorophenyl)-3,10-diphenyl-19-oxapentacyclo[10.6.1.02,11.04,9.013,18]nonadeca-2,4,6,8,10,13(18),14,16-octaene has a molecular weight of 800.55 g/mol, XLogP of 12.05, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 14,15,16,17-tetrafluoro-1,12-bis(2,3,4,5,6-pentafluorophenyl)-3,10-diphenyl-19-oxapentacyclo[10.6.1.02,11.04,9.013,18]nonadeca-2,4,6,8,10,13(18),14,16-octaene is sourced from PubChem (CID 162401762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).