8-dibenzofuran-2-yl-2-fluoro-4,6,10,12-tetraphenyl-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene

C45H29BFN2O+ — CID 174076606

IUPAC8-dibenzofuran-2-yl-2-fluoro-4,6,10,12-tetraphenyl-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
SMILESFB1n2c(-c3ccccc3)cc(-c3ccccc3)c2C(c2ccc3oc4ccccc4c3c2)=C2C(c3ccccc3)=CC(c3ccccc3)=[N+]12
InChIInChI=1S/C45H29BFN2O/c47-46-48-39(32-19-9-3-10-20-32)28-36(30-15-5-1-6-16-30)44(48)43(34-25-26-42-38(27-34)35-23-13-14-24-41(35)50-42)45-37(31-17-7-2-8-18-31)29-40(49(45)46)33-21-11-4-12-22-33/h1-29H/q+1
InChIKeyRXRGGIJRCGTILZ-UHFFFAOYSA-N
MW643.55 g/mol
LogP10.90
Rot. Bonds5

About 8-dibenzofuran-2-yl-2-fluoro-4,6,10,12-tetraphenyl-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene

8-dibenzofuran-2-yl-2-fluoro-4,6,10,12-tetraphenyl-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (PubChem CID 174076606) has the molecular formula C45H29BFN2O+ and a molecular weight of 643.55 g/mol. Its IUPAC name is 8-dibenzofuran-2-yl-2-fluoro-4,6,10,12-tetraphenyl-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene.

Molecular Properties

Compound Name8-dibenzofuran-2-yl-2-fluoro-4,6,10,12-tetraphenyl-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
PubChem CID174076606
Molecular FormulaC45H29BFN2O+
Molecular Weight643.55 g/mol
Exact Mass643.24
IUPAC Name8-dibenzofuran-2-yl-2-fluoro-4,6,10,12-tetraphenyl-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
SMILESFB1n2c(-c3ccccc3)cc(-c3ccccc3)c2C(c2ccc3oc4ccccc4c3c2)=C2C(c3ccccc3)=CC(c3ccccc3)=[N+]12
InChIInChI=1S/C45H29BFN2O/c47-46-48-39(32-19-9-3-10-20-32)28-36(30-15-5-1-6-16-30)44(48)43(34-25-26-42-38(27-34)35-23-13-14-24-41(35)50-42)45-37(31-17-7-2-8-18-31)29-40(49(45)46)33-21-11-4-12-22-33/h1-29H/q+1
InChIKeyRXRGGIJRCGTILZ-UHFFFAOYSA-N
XLogP10.90
TPSA21.08 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.55
LogP ≤ 510.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 8-dibenzofuran-2-yl-2-fluoro-4,6,10,12-tetraphenyl-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-dibenzofuran-2-yl-2-fluoro-4,6,10,12-tetraphenyl-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The IUPAC name of 8-dibenzofuran-2-yl-2-fluoro-4,6,10,12-tetraphenyl-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (CID 174076606) is 8-dibenzofuran-2-yl-2-fluoro-4,6,10,12-tetraphenyl-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene.
What is the SMILES notation for 8-dibenzofuran-2-yl-2-fluoro-4,6,10,12-tetraphenyl-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The canonical SMILES for 8-dibenzofuran-2-yl-2-fluoro-4,6,10,12-tetraphenyl-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is FB1n2c(-c3ccccc3)cc(-c3ccccc3)c2C(c2ccc3oc4ccccc4c3c2)=C2C(c3ccccc3)=CC(c3ccccc3)=[N+]12.
What is the InChIKey of 8-dibenzofuran-2-yl-2-fluoro-4,6,10,12-tetraphenyl-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The InChIKey is RXRGGIJRCGTILZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H29BFN2O/c47-46-48-39(32-19-9-3-10-20-32)28-36(30-15-5-1-6-16-30)44(48)43(34-25-26-42-38(27-34)35-23-13-14-24-41(35)50-42)45-37(31-17-7-2-8-18-31)29-40(49(45)46)33-21-11-4-12-22-33/h1-29H/q+1.
What are the key properties of 8-dibenzofuran-2-yl-2-fluoro-4,6,10,12-tetraphenyl-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
8-dibenzofuran-2-yl-2-fluoro-4,6,10,12-tetraphenyl-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene has a molecular weight of 643.55 g/mol, XLogP of 10.90, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-dibenzofuran-2-yl-2-fluoro-4,6,10,12-tetraphenyl-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is sourced from PubChem (CID 174076606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).