(1,2,3,4,5,6,7-heptafluoroinden-1-yl)-bis[(1,2,3,4,5,6,7-heptafluoroinden-1-yl)oxy]borane

C27BF21O2 — CID 141052288

IUPAC(1,2,3,4,5,6,7-heptafluoroinden-1-yl)-bis[(1,2,3,4,5,6,7-heptafluoroinden-1-yl)oxy]borane
SMILESFC1=C(F)C(F)(OB(OC2(F)C(F)=C(F)c3c(F)c(F)c(F)c(F)c32)C2(F)C(F)=C(F)c3c(F)c(F)c(F)c(F)c32)c2c(F)c(F)c(F)c(F)c21
InChIInChI=1S/C27BF21O2/c29-7-1-4(13(35)19(41)16(7)38)25(47,22(44)10(1)32)28(50-26(48)5-2(11(33)23(26)45)8(30)17(39)20(42)14(5)36)51-27(49)6-3(12(34)24(27)46)9(31)18(40)21(43)15(6)37
InChIKeyOYMZKJSDPHTEKM-UHFFFAOYSA-N
MW766.06 g/mol
LogP10.09
Rot. Bonds5

About (1,2,3,4,5,6,7-heptafluoroinden-1-yl)-bis[(1,2,3,4,5,6,7-heptafluoroinden-1-yl)oxy]borane

(1,2,3,4,5,6,7-heptafluoroinden-1-yl)-bis[(1,2,3,4,5,6,7-heptafluoroinden-1-yl)oxy]borane (PubChem CID 141052288) has the molecular formula C27BF21O2 and a molecular weight of 766.06 g/mol. Its IUPAC name is (1,2,3,4,5,6,7-heptafluoroinden-1-yl)-bis[(1,2,3,4,5,6,7-heptafluoroinden-1-yl)oxy]borane.

Molecular Properties

Compound Name(1,2,3,4,5,6,7-heptafluoroinden-1-yl)-bis[(1,2,3,4,5,6,7-heptafluoroinden-1-yl)oxy]borane
PubChem CID141052288
Molecular FormulaC27BF21O2
Molecular Weight766.06 g/mol
Exact Mass765.97
IUPAC Name(1,2,3,4,5,6,7-heptafluoroinden-1-yl)-bis[(1,2,3,4,5,6,7-heptafluoroinden-1-yl)oxy]borane
SMILESFC1=C(F)C(F)(OB(OC2(F)C(F)=C(F)c3c(F)c(F)c(F)c(F)c32)C2(F)C(F)=C(F)c3c(F)c(F)c(F)c(F)c32)c2c(F)c(F)c(F)c(F)c21
InChIInChI=1S/C27BF21O2/c29-7-1-4(13(35)19(41)16(7)38)25(47,22(44)10(1)32)28(50-26(48)5-2(11(33)23(26)45)8(30)17(39)20(42)14(5)36)51-27(49)6-3(12(34)24(27)46)9(31)18(40)21(43)15(6)37
InChIKeyOYMZKJSDPHTEKM-UHFFFAOYSA-N
XLogP10.09
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.06
LogP ≤ 510.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'}

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Related Compounds

bis[(1,2,3,4,5,6,7-heptafluoroinden-1-yl)oxy]-[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenyl]borane
CID 141052417
(1,2,3,4,5,6,7-heptafluoroinden-1-yl)-(2,3,4,5,6-pentafluorophenoxy)borinic acid
CID 141052407
(2,5-difluorophenoxy)-(3,4-difluorophenoxy)-(1,2,3,4,5,6,7-heptafluoroinden-1-yl)borane
CID 141052257
(1,2,3,4,5,6,7-heptafluoroinden-1-yl)-(2,3,4,5,6,7,8,9,9-nonafluorofluoren-1-yl)-[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenyl]borane
CID 141052222
1-(2,3-difluorophenyl)-1,2,3,4,5,6,7-heptafluoroindene
CID 173206122
1,1,2,2,3,4,5,6,7,8-decafluoro-9,10-bis(2,3,4,5,6-pentafluorophenyl)anthracene
CID 134158479
(2,3,4,5,6,7,8,9,9-nonafluorofluoren-1-yl)boronic acid
CID 141039667
3-(dichloromethylidene)-2,2,4,5,6,7-hexafluoroinden-1-one
CID 15517472
1,3,3,4,4,5,5,6,6-nonafluoro-2-(2,3,4,5,6-pentafluorophenyl)cyclohexene
CID 13226577
(3E)-1,1,2,2,4,5,6,7-octafluoro-3-(1,2,2,2-tetrafluoroethylidene)indene
CID 5378372
1,2,3,4,5-pentafluoro-6-[2,4,6-trifluoro-3,5-bis(2,3,4,5,6-pentafluorophenyl)phenyl]benzene
CID 15490453
2,3,4,6-tetrafluorobicyclo[3.1.0]hexa-1(6),2,4-triene
CID 45090416

Frequently Asked Questions

What is the IUPAC name of (1,2,3,4,5,6,7-heptafluoroinden-1-yl)-bis[(1,2,3,4,5,6,7-heptafluoroinden-1-yl)oxy]borane?
The IUPAC name of (1,2,3,4,5,6,7-heptafluoroinden-1-yl)-bis[(1,2,3,4,5,6,7-heptafluoroinden-1-yl)oxy]borane (CID 141052288) is (1,2,3,4,5,6,7-heptafluoroinden-1-yl)-bis[(1,2,3,4,5,6,7-heptafluoroinden-1-yl)oxy]borane.
What is the SMILES notation for (1,2,3,4,5,6,7-heptafluoroinden-1-yl)-bis[(1,2,3,4,5,6,7-heptafluoroinden-1-yl)oxy]borane?
The canonical SMILES for (1,2,3,4,5,6,7-heptafluoroinden-1-yl)-bis[(1,2,3,4,5,6,7-heptafluoroinden-1-yl)oxy]borane is FC1=C(F)C(F)(OB(OC2(F)C(F)=C(F)c3c(F)c(F)c(F)c(F)c32)C2(F)C(F)=C(F)c3c(F)c(F)c(F)c(F)c32)c2c(F)c(F)c(F)c(F)c21.
What is the InChIKey of (1,2,3,4,5,6,7-heptafluoroinden-1-yl)-bis[(1,2,3,4,5,6,7-heptafluoroinden-1-yl)oxy]borane?
The InChIKey is OYMZKJSDPHTEKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27BF21O2/c29-7-1-4(13(35)19(41)16(7)38)25(47,22(44)10(1)32)28(50-26(48)5-2(11(33)23(26)45)8(30)17(39)20(42)14(5)36)51-27(49)6-3(12(34)24(27)46)9(31)18(40)21(43)15(6)37.
What are the key properties of (1,2,3,4,5,6,7-heptafluoroinden-1-yl)-bis[(1,2,3,4,5,6,7-heptafluoroinden-1-yl)oxy]borane?
(1,2,3,4,5,6,7-heptafluoroinden-1-yl)-bis[(1,2,3,4,5,6,7-heptafluoroinden-1-yl)oxy]borane has a molecular weight of 766.06 g/mol, XLogP of 10.09, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,2,3,4,5,6,7-heptafluoroinden-1-yl)-bis[(1,2,3,4,5,6,7-heptafluoroinden-1-yl)oxy]borane is sourced from PubChem (CID 141052288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).