(4-tert-butyl-2,3,5,6-tetrafluorophenyl)-(8-oxapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaen-16-yl)-(2,3,4,5,6-pentafluorophenyl)borane

C36H20BF9O — CID 140727477

IUPAC(4-tert-butyl-2,3,5,6-tetrafluorophenyl)-(8-oxapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaen-16-yl)-(2,3,4,5,6-pentafluorophenyl)borane
SMILESCC(C)(C)c1c(F)c(F)c(B(c2ccc3cc4c5c(cccc5c3c2)Oc2ccccc2-4)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChIInChI=1S/C36H20BF9O/c1-36(2,3)24-27(38)29(40)25(30(41)28(24)39)37(26-31(42)33(44)35(46)34(45)32(26)43)16-12-11-15-13-20-17-7-4-5-9-21(17)47-22-10-6-8-18(23(20)22)19(15)14-16/h4-14H,1-3H3
InChIKeyXYDXRVUDKUTPHU-UHFFFAOYSA-N
MW650.35 g/mol
LogP8.83
Rot. Bonds3

About (4-tert-butyl-2,3,5,6-tetrafluorophenyl)-(8-oxapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaen-16-yl)-(2,3,4,5,6-pentafluorophenyl)borane

(4-tert-butyl-2,3,5,6-tetrafluorophenyl)-(8-oxapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaen-16-yl)-(2,3,4,5,6-pentafluorophenyl)borane (PubChem CID 140727477) has the molecular formula C36H20BF9O and a molecular weight of 650.35 g/mol. Its IUPAC name is (4-tert-butyl-2,3,5,6-tetrafluorophenyl)-(8-oxapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaen-16-yl)-(2,3,4,5,6-pentafluorophenyl)borane.

Molecular Properties

Compound Name(4-tert-butyl-2,3,5,6-tetrafluorophenyl)-(8-oxapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaen-16-yl)-(2,3,4,5,6-pentafluorophenyl)borane
PubChem CID140727477
Molecular FormulaC36H20BF9O
Molecular Weight650.35 g/mol
Exact Mass650.15
IUPAC Name(4-tert-butyl-2,3,5,6-tetrafluorophenyl)-(8-oxapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaen-16-yl)-(2,3,4,5,6-pentafluorophenyl)borane
SMILESCC(C)(C)c1c(F)c(F)c(B(c2ccc3cc4c5c(cccc5c3c2)Oc2ccccc2-4)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChIInChI=1S/C36H20BF9O/c1-36(2,3)24-27(38)29(40)25(30(41)28(24)39)37(26-31(42)33(44)35(46)34(45)32(26)43)16-12-11-15-13-20-17-7-4-5-9-21(17)47-22-10-6-8-18(23(20)22)19(15)14-16/h4-14H,1-3H3
InChIKeyXYDXRVUDKUTPHU-UHFFFAOYSA-N
XLogP8.83
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.35
LogP ≤ 58.83
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'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze (4-tert-butyl-2,3,5,6-tetrafluorophenyl)-(8-oxapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaen-16-yl)-(2,3,4,5,6-pentafluorophenyl)borane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-tert-butyl-2,3,5,6-tetrafluorophenyl)-(8-oxapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaen-16-yl)-(2,3,4,5,6-pentafluorophenyl)borane?
The IUPAC name of (4-tert-butyl-2,3,5,6-tetrafluorophenyl)-(8-oxapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaen-16-yl)-(2,3,4,5,6-pentafluorophenyl)borane (CID 140727477) is (4-tert-butyl-2,3,5,6-tetrafluorophenyl)-(8-oxapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaen-16-yl)-(2,3,4,5,6-pentafluorophenyl)borane.
What is the SMILES notation for (4-tert-butyl-2,3,5,6-tetrafluorophenyl)-(8-oxapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaen-16-yl)-(2,3,4,5,6-pentafluorophenyl)borane?
The canonical SMILES for (4-tert-butyl-2,3,5,6-tetrafluorophenyl)-(8-oxapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaen-16-yl)-(2,3,4,5,6-pentafluorophenyl)borane is CC(C)(C)c1c(F)c(F)c(B(c2ccc3cc4c5c(cccc5c3c2)Oc2ccccc2-4)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.
What is the InChIKey of (4-tert-butyl-2,3,5,6-tetrafluorophenyl)-(8-oxapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaen-16-yl)-(2,3,4,5,6-pentafluorophenyl)borane?
The InChIKey is XYDXRVUDKUTPHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H20BF9O/c1-36(2,3)24-27(38)29(40)25(30(41)28(24)39)37(26-31(42)33(44)35(46)34(45)32(26)43)16-12-11-15-13-20-17-7-4-5-9-21(17)47-22-10-6-8-18(23(20)22)19(15)14-16/h4-14H,1-3H3.
What are the key properties of (4-tert-butyl-2,3,5,6-tetrafluorophenyl)-(8-oxapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaen-16-yl)-(2,3,4,5,6-pentafluorophenyl)borane?
(4-tert-butyl-2,3,5,6-tetrafluorophenyl)-(8-oxapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaen-16-yl)-(2,3,4,5,6-pentafluorophenyl)borane has a molecular weight of 650.35 g/mol, XLogP of 8.83, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butyl-2,3,5,6-tetrafluorophenyl)-(8-oxapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaen-16-yl)-(2,3,4,5,6-pentafluorophenyl)borane is sourced from PubChem (CID 140727477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).