(1S)-15,20-diphenyl-2,16-dioxa-14,19-diaza-15,20-diazoniapentacyclo[8.5.3.21,4.03,8.013,17]icosa-3(8),4,6,10(18),11,13(17),14,19-octaene

C26H18N4O2+2 — CID 59895352

IUPAC(1S)-15,20-diphenyl-2,16-dioxa-14,19-diaza-15,20-diazoniapentacyclo[8.5.3.21,4.03,8.013,17]icosa-3(8),4,6,10(18),11,13(17),14,19-octaene
SMILESc1ccc([N+]2=Nc3ccc4cc3O[C@]23Oc2c(cccc2N=[N+]3c2ccccc2)C4)cc1
InChIInChI=1S/C26H18N4O2/c1-3-9-20(10-4-1)29-26-30(21-11-5-2-6-12-21)28-23-13-7-8-19(25(23)32-26)16-18-14-15-22(27-29)24(17-18)31-26/h1-15,17H,16H2/q+2/t26-/m0/s1
InChIKeyDQNGSNMWMFZSHD-SANMLTNESA-N
MW418.46 g/mol
LogP6.54
Rot. Bonds2

About (1S)-15,20-diphenyl-2,16-dioxa-14,19-diaza-15,20-diazoniapentacyclo[8.5.3.21,4.03,8.013,17]icosa-3(8),4,6,10(18),11,13(17),14,19-octaene

(1S)-15,20-diphenyl-2,16-dioxa-14,19-diaza-15,20-diazoniapentacyclo[8.5.3.21,4.03,8.013,17]icosa-3(8),4,6,10(18),11,13(17),14,19-octaene (PubChem CID 59895352) has the molecular formula C26H18N4O2+2 and a molecular weight of 418.46 g/mol. Its IUPAC name is (1S)-15,20-diphenyl-2,16-dioxa-14,19-diaza-15,20-diazoniapentacyclo[8.5.3.21,4.03,8.013,17]icosa-3(8),4,6,10(18),11,13(17),14,19-octaene.

Molecular Properties

Compound Name(1S)-15,20-diphenyl-2,16-dioxa-14,19-diaza-15,20-diazoniapentacyclo[8.5.3.21,4.03,8.013,17]icosa-3(8),4,6,10(18),11,13(17),14,19-octaene
PubChem CID59895352
Molecular FormulaC26H18N4O2+2
Molecular Weight418.46 g/mol
Exact Mass418.14
IUPAC Name(1S)-15,20-diphenyl-2,16-dioxa-14,19-diaza-15,20-diazoniapentacyclo[8.5.3.21,4.03,8.013,17]icosa-3(8),4,6,10(18),11,13(17),14,19-octaene
SMILESc1ccc([N+]2=Nc3ccc4cc3O[C@]23Oc2c(cccc2N=[N+]3c2ccccc2)C4)cc1
InChIInChI=1S/C26H18N4O2/c1-3-9-20(10-4-1)29-26-30(21-11-5-2-6-12-21)28-23-13-7-8-19(25(23)32-26)16-18-14-15-22(27-29)24(17-18)31-26/h1-15,17H,16H2/q+2/t26-/m0/s1
InChIKeyDQNGSNMWMFZSHD-SANMLTNESA-N
XLogP6.54
TPSA49.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.46
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S)-15,20-diphenyl-2,16-dioxa-14,19-diaza-15,20-diazoniapentacyclo[8.5.3.21,4.03,8.013,17]icosa-3(8),4,6,10(18),11,13(17),14,19-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-15,20-diphenyl-2,16-dioxa-14,19-diaza-15,20-diazoniapentacyclo[8.5.3.21,4.03,8.013,17]icosa-3(8),4,6,10(18),11,13(17),14,19-octaene?
The IUPAC name of (1S)-15,20-diphenyl-2,16-dioxa-14,19-diaza-15,20-diazoniapentacyclo[8.5.3.21,4.03,8.013,17]icosa-3(8),4,6,10(18),11,13(17),14,19-octaene (CID 59895352) is (1S)-15,20-diphenyl-2,16-dioxa-14,19-diaza-15,20-diazoniapentacyclo[8.5.3.21,4.03,8.013,17]icosa-3(8),4,6,10(18),11,13(17),14,19-octaene.
What is the SMILES notation for (1S)-15,20-diphenyl-2,16-dioxa-14,19-diaza-15,20-diazoniapentacyclo[8.5.3.21,4.03,8.013,17]icosa-3(8),4,6,10(18),11,13(17),14,19-octaene?
The canonical SMILES for (1S)-15,20-diphenyl-2,16-dioxa-14,19-diaza-15,20-diazoniapentacyclo[8.5.3.21,4.03,8.013,17]icosa-3(8),4,6,10(18),11,13(17),14,19-octaene is c1ccc([N+]2=Nc3ccc4cc3O[C@]23Oc2c(cccc2N=[N+]3c2ccccc2)C4)cc1.
What is the InChIKey of (1S)-15,20-diphenyl-2,16-dioxa-14,19-diaza-15,20-diazoniapentacyclo[8.5.3.21,4.03,8.013,17]icosa-3(8),4,6,10(18),11,13(17),14,19-octaene?
The InChIKey is DQNGSNMWMFZSHD-SANMLTNESA-N. The full InChI is InChI=1S/C26H18N4O2/c1-3-9-20(10-4-1)29-26-30(21-11-5-2-6-12-21)28-23-13-7-8-19(25(23)32-26)16-18-14-15-22(27-29)24(17-18)31-26/h1-15,17H,16H2/q+2/t26-/m0/s1.
What are the key properties of (1S)-15,20-diphenyl-2,16-dioxa-14,19-diaza-15,20-diazoniapentacyclo[8.5.3.21,4.03,8.013,17]icosa-3(8),4,6,10(18),11,13(17),14,19-octaene?
(1S)-15,20-diphenyl-2,16-dioxa-14,19-diaza-15,20-diazoniapentacyclo[8.5.3.21,4.03,8.013,17]icosa-3(8),4,6,10(18),11,13(17),14,19-octaene has a molecular weight of 418.46 g/mol, XLogP of 6.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-15,20-diphenyl-2,16-dioxa-14,19-diaza-15,20-diazoniapentacyclo[8.5.3.21,4.03,8.013,17]icosa-3(8),4,6,10(18),11,13(17),14,19-octaene is sourced from PubChem (CID 59895352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).