2,9-diphenyl-10-aza-2,9-diazoniatricyclo[5.2.1.04,10]deca-2,4,6,8-tetraene;2,9-diphenyl-9,10-diaza-2-azoniatricyclo[5.2.1.04,10]deca-2,4,6-triene;ethane

C46H55N6+3 — CID 159914667

IUPAC2,9-diphenyl-10-aza-2,9-diazoniatricyclo[5.2.1.04,10]deca-2,4,6,8-tetraene;2,9-diphenyl-9,10-diaza-2-azoniatricyclo[5.2.1.04,10]deca-2,4,6-triene;ethane
SMILESC1=[N+](c2ccccc2)C2N(c3ccccc3)Cc3ccc1n32.C1=[N+](c2ccccc2)C2n3c1ccc3C=[N+]2c1ccccc1.CC.CC.CC.CC
InChIInChI=1S/C19H16N3.C19H15N3.4C2H6/c2*1-3-7-15(8-4-1)20-13-17-11-12-18-14-21(19(20)22(17)18)16-9-5-2-6-10-16;4*1-2/h1-13,19H,14H2;1-14,19H;4*1-2H3/q+1;+2;;;;
InChIKeyPJGGSTWBUNQNLG-UHFFFAOYSA-N
MW691.99 g/mol
LogP11.34
Rot. Bonds4

About 2,9-diphenyl-10-aza-2,9-diazoniatricyclo[5.2.1.04,10]deca-2,4,6,8-tetraene;2,9-diphenyl-9,10-diaza-2-azoniatricyclo[5.2.1.04,10]deca-2,4,6-triene;ethane

2,9-diphenyl-10-aza-2,9-diazoniatricyclo[5.2.1.04,10]deca-2,4,6,8-tetraene;2,9-diphenyl-9,10-diaza-2-azoniatricyclo[5.2.1.04,10]deca-2,4,6-triene;ethane (PubChem CID 159914667) has the molecular formula C46H55N6+3 and a molecular weight of 691.99 g/mol. Its IUPAC name is 2,9-diphenyl-10-aza-2,9-diazoniatricyclo[5.2.1.04,10]deca-2,4,6,8-tetraene;2,9-diphenyl-9,10-diaza-2-azoniatricyclo[5.2.1.04,10]deca-2,4,6-triene;ethane.

Molecular Properties

Compound Name2,9-diphenyl-10-aza-2,9-diazoniatricyclo[5.2.1.04,10]deca-2,4,6,8-tetraene;2,9-diphenyl-9,10-diaza-2-azoniatricyclo[5.2.1.04,10]deca-2,4,6-triene;ethane
PubChem CID159914667
Molecular FormulaC46H55N6+3
Molecular Weight691.99 g/mol
Exact Mass691.45
IUPAC Name2,9-diphenyl-10-aza-2,9-diazoniatricyclo[5.2.1.04,10]deca-2,4,6,8-tetraene;2,9-diphenyl-9,10-diaza-2-azoniatricyclo[5.2.1.04,10]deca-2,4,6-triene;ethane
SMILESC1=[N+](c2ccccc2)C2N(c3ccccc3)Cc3ccc1n32.C1=[N+](c2ccccc2)C2n3c1ccc3C=[N+]2c1ccccc1.CC.CC.CC.CC
InChIInChI=1S/C19H16N3.C19H15N3.4C2H6/c2*1-3-7-15(8-4-1)20-13-17-11-12-18-14-21(19(20)22(17)18)16-9-5-2-6-10-16;4*1-2/h1-13,19H,14H2;1-14,19H;4*1-2H3/q+1;+2;;;;
InChIKeyPJGGSTWBUNQNLG-UHFFFAOYSA-N
XLogP11.34
TPSA22.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.99
LogP ≤ 511.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,9-diphenyl-10-aza-2,9-diazoniatricyclo[5.2.1.04,10]deca-2,4,6,8-tetraene;2,9-diphenyl-9,10-diaza-2-azoniatricyclo[5.2.1.04,10]deca-2,4,6-triene;ethane with MolForge

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Related Compounds

Tris(2-(2,5-dimethylpyrrol-1-yl)ethyl-phenylazanide);neodymium(3+)
CID 139109032
bis(N-tert-butyl-1-pyrrol-1-id-2-ylmethanimine);2-(2,5-dimethylpyrrol-1-yl)ethyl-phenylazanide;lanthanum(3+)
CID 139109034
bis(N-tert-butyl-1-pyrrol-1-id-2-ylmethanimine);2-(2,5-dimethylpyrrol-1-yl)ethyl-phenylazanide;neodymium(3+)
CID 139109035
N-[(Z)-[5-[[[(5Z)-5-(anilinomethylidene)pyrrol-2-yl]methyl-[[5-(phenyliminomethyl)pyrrol-1-id-2-yl]methyl]amino]methyl]pyrrol-2-ylidene]methyl]aniline;iron(3+);hydroxide
CID 168338385
3,16-Dimethyl-2,17-diaza-8,11-diazoniapentacyclo[9.6.0.01,8.02,6.013,17]heptadeca-3,5,7,11,13,15-hexaene
CID 20784162
2,11,22,23-Tetraza-8-azoniaoctacyclo[11.9.1.11,8.02,6.03,21.016,23.018,22.011,24]tetracosa-3,5,7,9,12,14,16,18,20-nonaene
CID 20816065
2,9-Diphenyl-9,10-diaza-2-azoniatricyclo[5.2.1.04,10]deca-2,4,6-triene
CID 23590331
2,9-Diphenyl-9,10-diaza-2-azoniatricyclo[5.2.1.04,10]deca-2,4,6-triene;ethane
CID 91316877
2,9-Diphenyl-10-aza-2,9-diazoniatricyclo[5.2.1.04,10]deca-2,4,6,8-tetraene;ethane
CID 91398707
24,25-Dimethanidyl-2,7,12,17-tetraphenyl-21,23-diaza-24,25-diazoniahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaene;ethane;5,10,15,22-tetramethyl-21,23,24-trimethylidenecorrin-21,22,23,24-tetraium-1,6,14,19-tetraide
CID 158827796

Frequently Asked Questions

What is the IUPAC name of 2,9-diphenyl-10-aza-2,9-diazoniatricyclo[5.2.1.04,10]deca-2,4,6,8-tetraene;2,9-diphenyl-9,10-diaza-2-azoniatricyclo[5.2.1.04,10]deca-2,4,6-triene;ethane?
The IUPAC name of 2,9-diphenyl-10-aza-2,9-diazoniatricyclo[5.2.1.04,10]deca-2,4,6,8-tetraene;2,9-diphenyl-9,10-diaza-2-azoniatricyclo[5.2.1.04,10]deca-2,4,6-triene;ethane (CID 159914667) is 2,9-diphenyl-10-aza-2,9-diazoniatricyclo[5.2.1.04,10]deca-2,4,6,8-tetraene;2,9-diphenyl-9,10-diaza-2-azoniatricyclo[5.2.1.04,10]deca-2,4,6-triene;ethane.
What is the SMILES notation for 2,9-diphenyl-10-aza-2,9-diazoniatricyclo[5.2.1.04,10]deca-2,4,6,8-tetraene;2,9-diphenyl-9,10-diaza-2-azoniatricyclo[5.2.1.04,10]deca-2,4,6-triene;ethane?
The canonical SMILES for 2,9-diphenyl-10-aza-2,9-diazoniatricyclo[5.2.1.04,10]deca-2,4,6,8-tetraene;2,9-diphenyl-9,10-diaza-2-azoniatricyclo[5.2.1.04,10]deca-2,4,6-triene;ethane is C1=[N+](c2ccccc2)C2N(c3ccccc3)Cc3ccc1n32.C1=[N+](c2ccccc2)C2n3c1ccc3C=[N+]2c1ccccc1.CC.CC.CC.CC.
What is the InChIKey of 2,9-diphenyl-10-aza-2,9-diazoniatricyclo[5.2.1.04,10]deca-2,4,6,8-tetraene;2,9-diphenyl-9,10-diaza-2-azoniatricyclo[5.2.1.04,10]deca-2,4,6-triene;ethane?
The InChIKey is PJGGSTWBUNQNLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N3.C19H15N3.4C2H6/c2*1-3-7-15(8-4-1)20-13-17-11-12-18-14-21(19(20)22(17)18)16-9-5-2-6-10-16;4*1-2/h1-13,19H,14H2;1-14,19H;4*1-2H3/q+1;+2;;;;.
What are the key properties of 2,9-diphenyl-10-aza-2,9-diazoniatricyclo[5.2.1.04,10]deca-2,4,6,8-tetraene;2,9-diphenyl-9,10-diaza-2-azoniatricyclo[5.2.1.04,10]deca-2,4,6-triene;ethane?
2,9-diphenyl-10-aza-2,9-diazoniatricyclo[5.2.1.04,10]deca-2,4,6,8-tetraene;2,9-diphenyl-9,10-diaza-2-azoniatricyclo[5.2.1.04,10]deca-2,4,6-triene;ethane has a molecular weight of 691.99 g/mol, XLogP of 11.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-diphenyl-10-aza-2,9-diazoniatricyclo[5.2.1.04,10]deca-2,4,6,8-tetraene;2,9-diphenyl-9,10-diaza-2-azoniatricyclo[5.2.1.04,10]deca-2,4,6-triene;ethane is sourced from PubChem (CID 159914667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).