6-fluoro-2,3,9,10-tetraphenyl-15-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,5,7,9,11,13,15-octaene

C39H25FN+ — CID 132561638

IUPAC6-fluoro-2,3,9,10-tetraphenyl-15-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,5,7,9,11,13,15-octaene
SMILESFc1cc2c(-c3ccccc3)c(-c3ccccc3)c3cccc4c(-c5ccccc5)c(-c5ccccc5)c(c1)c2[n+]34
InChIInChI=1S/C39H25FN/c40-30-24-31-35(26-14-5-1-6-15-26)37(28-18-9-3-10-19-28)33-22-13-23-34-38(29-20-11-4-12-21-29)36(27-16-7-2-8-17-27)32(25-30)39(31)41(33)34/h1-25H/q+1
InChIKeyPNVLBCZBJBSOKQ-UHFFFAOYSA-N
MW526.63 g/mol
LogP9.98
Rot. Bonds4

About 6-fluoro-2,3,9,10-tetraphenyl-15-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,5,7,9,11,13,15-octaene

6-fluoro-2,3,9,10-tetraphenyl-15-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,5,7,9,11,13,15-octaene (PubChem CID 132561638) has the molecular formula C39H25FN+ and a molecular weight of 526.63 g/mol. Its IUPAC name is 6-fluoro-2,3,9,10-tetraphenyl-15-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,5,7,9,11,13,15-octaene.

Molecular Properties

Compound Name6-fluoro-2,3,9,10-tetraphenyl-15-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,5,7,9,11,13,15-octaene
PubChem CID132561638
Molecular FormulaC39H25FN+
Molecular Weight526.63 g/mol
Exact Mass526.20
IUPAC Name6-fluoro-2,3,9,10-tetraphenyl-15-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,5,7,9,11,13,15-octaene
SMILESFc1cc2c(-c3ccccc3)c(-c3ccccc3)c3cccc4c(-c5ccccc5)c(-c5ccccc5)c(c1)c2[n+]34
InChIInChI=1S/C39H25FN/c40-30-24-31-35(26-14-5-1-6-15-26)37(28-18-9-3-10-19-28)33-22-13-23-34-38(29-20-11-4-12-21-29)36(27-16-7-2-8-17-27)32(25-30)39(31)41(33)34/h1-25H/q+1
InChIKeyPNVLBCZBJBSOKQ-UHFFFAOYSA-N
XLogP9.98
TPSA4.10 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.63
LogP ≤ 59.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 6-fluoro-2,3,9,10-tetraphenyl-15-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,5,7,9,11,13,15-octaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2,3,9,10-tetraphenyl-15-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,5,7,9,11,13,15-octaene?
The IUPAC name of 6-fluoro-2,3,9,10-tetraphenyl-15-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,5,7,9,11,13,15-octaene (CID 132561638) is 6-fluoro-2,3,9,10-tetraphenyl-15-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,5,7,9,11,13,15-octaene.
What is the SMILES notation for 6-fluoro-2,3,9,10-tetraphenyl-15-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,5,7,9,11,13,15-octaene?
The canonical SMILES for 6-fluoro-2,3,9,10-tetraphenyl-15-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,5,7,9,11,13,15-octaene is Fc1cc2c(-c3ccccc3)c(-c3ccccc3)c3cccc4c(-c5ccccc5)c(-c5ccccc5)c(c1)c2[n+]34.
What is the InChIKey of 6-fluoro-2,3,9,10-tetraphenyl-15-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,5,7,9,11,13,15-octaene?
The InChIKey is PNVLBCZBJBSOKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H25FN/c40-30-24-31-35(26-14-5-1-6-15-26)37(28-18-9-3-10-19-28)33-22-13-23-34-38(29-20-11-4-12-21-29)36(27-16-7-2-8-17-27)32(25-30)39(31)41(33)34/h1-25H/q+1.
What are the key properties of 6-fluoro-2,3,9,10-tetraphenyl-15-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,5,7,9,11,13,15-octaene?
6-fluoro-2,3,9,10-tetraphenyl-15-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,5,7,9,11,13,15-octaene has a molecular weight of 526.63 g/mol, XLogP of 9.98, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2,3,9,10-tetraphenyl-15-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,5,7,9,11,13,15-octaene is sourced from PubChem (CID 132561638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).