2,2-difluoro-4-phenyl-6-(6-tricyclo[10.2.2.25,8]octadeca-1(15),5,7,12(16),13,17-hexaenyl)-1-oxa-3-oxonia-2-boranuidacyclohexa-3,5-diene

C27H25BF2O2 — CID 132506657

IUPAC2,2-difluoro-4-phenyl-6-(6-tricyclo[10.2.2.25,8]octadeca-1(15),5,7,12(16),13,17-hexaenyl)-1-oxa-3-oxonia-2-boranuidacyclohexa-3,5-diene
SMILESF[B-]1(F)OC(c2cc3ccc2CCCc2ccc(cc2)CCC3)=CC(c2ccccc2)=[O+]1
InChIInChI=1S/C27H25BF2O2/c29-28(30)31-26(24-9-2-1-3-10-24)19-27(32-28)25-18-22-8-4-6-20-12-14-21(15-13-20)7-5-11-23(25)17-16-22/h1-3,9-10,12-19H,4-8,11H2
InChIKeyRUJHHMHQZVLYCB-UHFFFAOYSA-N
MW430.30 g/mol
LogP6.51
Rot. Bonds2

About 2,2-difluoro-4-phenyl-6-(6-tricyclo[10.2.2.25,8]octadeca-1(15),5,7,12(16),13,17-hexaenyl)-1-oxa-3-oxonia-2-boranuidacyclohexa-3,5-diene

2,2-difluoro-4-phenyl-6-(6-tricyclo[10.2.2.25,8]octadeca-1(15),5,7,12(16),13,17-hexaenyl)-1-oxa-3-oxonia-2-boranuidacyclohexa-3,5-diene (PubChem CID 132506657) has the molecular formula C27H25BF2O2 and a molecular weight of 430.30 g/mol. Its IUPAC name is 2,2-difluoro-4-phenyl-6-(6-tricyclo[10.2.2.25,8]octadeca-1(15),5,7,12(16),13,17-hexaenyl)-1-oxa-3-oxonia-2-boranuidacyclohexa-3,5-diene.

Molecular Properties

Compound Name2,2-difluoro-4-phenyl-6-(6-tricyclo[10.2.2.25,8]octadeca-1(15),5,7,12(16),13,17-hexaenyl)-1-oxa-3-oxonia-2-boranuidacyclohexa-3,5-diene
PubChem CID132506657
Molecular FormulaC27H25BF2O2
Molecular Weight430.30 g/mol
Exact Mass430.19
IUPAC Name2,2-difluoro-4-phenyl-6-(6-tricyclo[10.2.2.25,8]octadeca-1(15),5,7,12(16),13,17-hexaenyl)-1-oxa-3-oxonia-2-boranuidacyclohexa-3,5-diene
SMILESF[B-]1(F)OC(c2cc3ccc2CCCc2ccc(cc2)CCC3)=CC(c2ccccc2)=[O+]1
InChIInChI=1S/C27H25BF2O2/c29-28(30)31-26(24-9-2-1-3-10-24)19-27(32-28)25-18-22-8-4-6-20-12-14-21(15-13-20)7-5-11-23(25)17-16-22/h1-3,9-10,12-19H,4-8,11H2
InChIKeyRUJHHMHQZVLYCB-UHFFFAOYSA-N
XLogP6.51
TPSA20.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.30
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 2,2-difluoro-4-phenyl-6-(6-tricyclo[10.2.2.25,8]octadeca-1(15),5,7,12(16),13,17-hexaenyl)-1-oxa-3-oxonia-2-boranuidacyclohexa-3,5-diene with MolForge

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Related Compounds

2,2-difluoro-4-phenyl-6-[4-(1,2,2-triphenylethenyl)phenyl]-1-oxa-3-oxonia-2-boranuidacyclohexa-3,5-diene
CID 177492525
N-(7-phenyl-3,4-dihydro-2H-naphthalen-1-ylidene)hydroxylamine
CID 58794270
2-phenyl-4-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)pyrimidine
CID 72697527
5,13-diphenyltricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene
CID 163494691
2-phenyl-6,7-dihydro-5H-cyclopenta[b]pyran-1-ium
CID 134910928
2-[14-(4,5-diphenyl-1H-imidazol-2-yl)-6-tricyclo[10.2.2.25,8]octadeca-1(14),5,7,12,15,17-hexaenyl]-4,5-diphenyl-2H-imidazole
CID 58554862
pentacyclo[22.2.2.16,20.110,14.05,18]triaconta-1(27),5,10(30),11,13,18,20(29),24(28),25-nonaene
CID 102080000
tetracyclo[16.2.2.28,11.02,7]tetracosa-1(20),2,4,6,8(24),9,11(23),18,21-nonaene
CID 15620080
pentacyclo[14.6.2.25,12.06,11.017,22]hexacosa-1(23),5(26),6,8,10,12(25),16(24),17,19,21-decaene
CID 12582397
6,7-diphenyl-3,4-dihydro-2H-naphthalen-1-one
CID 102006717
2-azapentacyclo[13.9.0.03,13.04,9.019,24]tetracosa-1,3(13),4,6,8,14,19,21,23-nonaene
CID 162691751
5-benzyl-2,3-dihydro-1H-indene
CID 142307005

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-4-phenyl-6-(6-tricyclo[10.2.2.25,8]octadeca-1(15),5,7,12(16),13,17-hexaenyl)-1-oxa-3-oxonia-2-boranuidacyclohexa-3,5-diene?
The IUPAC name of 2,2-difluoro-4-phenyl-6-(6-tricyclo[10.2.2.25,8]octadeca-1(15),5,7,12(16),13,17-hexaenyl)-1-oxa-3-oxonia-2-boranuidacyclohexa-3,5-diene (CID 132506657) is 2,2-difluoro-4-phenyl-6-(6-tricyclo[10.2.2.25,8]octadeca-1(15),5,7,12(16),13,17-hexaenyl)-1-oxa-3-oxonia-2-boranuidacyclohexa-3,5-diene.
What is the SMILES notation for 2,2-difluoro-4-phenyl-6-(6-tricyclo[10.2.2.25,8]octadeca-1(15),5,7,12(16),13,17-hexaenyl)-1-oxa-3-oxonia-2-boranuidacyclohexa-3,5-diene?
The canonical SMILES for 2,2-difluoro-4-phenyl-6-(6-tricyclo[10.2.2.25,8]octadeca-1(15),5,7,12(16),13,17-hexaenyl)-1-oxa-3-oxonia-2-boranuidacyclohexa-3,5-diene is F[B-]1(F)OC(c2cc3ccc2CCCc2ccc(cc2)CCC3)=CC(c2ccccc2)=[O+]1.
What is the InChIKey of 2,2-difluoro-4-phenyl-6-(6-tricyclo[10.2.2.25,8]octadeca-1(15),5,7,12(16),13,17-hexaenyl)-1-oxa-3-oxonia-2-boranuidacyclohexa-3,5-diene?
The InChIKey is RUJHHMHQZVLYCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25BF2O2/c29-28(30)31-26(24-9-2-1-3-10-24)19-27(32-28)25-18-22-8-4-6-20-12-14-21(15-13-20)7-5-11-23(25)17-16-22/h1-3,9-10,12-19H,4-8,11H2.
What are the key properties of 2,2-difluoro-4-phenyl-6-(6-tricyclo[10.2.2.25,8]octadeca-1(15),5,7,12(16),13,17-hexaenyl)-1-oxa-3-oxonia-2-boranuidacyclohexa-3,5-diene?
2,2-difluoro-4-phenyl-6-(6-tricyclo[10.2.2.25,8]octadeca-1(15),5,7,12(16),13,17-hexaenyl)-1-oxa-3-oxonia-2-boranuidacyclohexa-3,5-diene has a molecular weight of 430.30 g/mol, XLogP of 6.51, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-4-phenyl-6-(6-tricyclo[10.2.2.25,8]octadeca-1(15),5,7,12(16),13,17-hexaenyl)-1-oxa-3-oxonia-2-boranuidacyclohexa-3,5-diene is sourced from PubChem (CID 132506657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).