1-(9-chloro-1,10-phenanthrolin-1-ium-1-yl)-2,18,19-triazoniapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8(19),9,11,13,15,17-nonaene

C28H18ClN5+4 — CID 163822852

IUPAC1-(9-chloro-1,10-phenanthrolin-1-ium-1-yl)-2,18,19-triazoniapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8(19),9,11,13,15,17-nonaene
SMILESClc1ccc2ccc3ccc[n+](C45[n+]6ccccc6-c6cccc([n+]64)-c4cccc[n+]45)c3c2n1
InChIInChI=1S/C28H18ClN5/c29-25-15-14-19-12-13-20-7-6-18-33(27(20)26(19)30-25)28-31-16-3-1-8-21(31)23-10-5-11-24(34(23)28)22-9-2-4-17-32(22)28/h1-18H/q+4
InChIKeyYPXXUHYBOVPXQE-UHFFFAOYSA-N
MW459.94 g/mol
LogP3.36
Rot. Bonds1

About 1-(9-chloro-1,10-phenanthrolin-1-ium-1-yl)-2,18,19-triazoniapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8(19),9,11,13,15,17-nonaene

1-(9-chloro-1,10-phenanthrolin-1-ium-1-yl)-2,18,19-triazoniapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8(19),9,11,13,15,17-nonaene (PubChem CID 163822852) has the molecular formula C28H18ClN5+4 and a molecular weight of 459.94 g/mol. Its IUPAC name is 1-(9-chloro-1,10-phenanthrolin-1-ium-1-yl)-2,18,19-triazoniapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8(19),9,11,13,15,17-nonaene.

Molecular Properties

Compound Name1-(9-chloro-1,10-phenanthrolin-1-ium-1-yl)-2,18,19-triazoniapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8(19),9,11,13,15,17-nonaene
PubChem CID163822852
Molecular FormulaC28H18ClN5+4
Molecular Weight459.94 g/mol
Exact Mass459.12
IUPAC Name1-(9-chloro-1,10-phenanthrolin-1-ium-1-yl)-2,18,19-triazoniapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8(19),9,11,13,15,17-nonaene
SMILESClc1ccc2ccc3ccc[n+](C45[n+]6ccccc6-c6cccc([n+]64)-c4cccc[n+]45)c3c2n1
InChIInChI=1S/C28H18ClN5/c29-25-15-14-19-12-13-20-7-6-18-33(27(20)26(19)30-25)28-31-16-3-1-8-21(31)23-10-5-11-24(34(23)28)22-9-2-4-17-32(22)28/h1-18H/q+4
InChIKeyYPXXUHYBOVPXQE-UHFFFAOYSA-N
XLogP3.36
TPSA28.41 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.94
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(9-chloro-1,10-phenanthrolin-1-ium-1-yl)-2,18,19-triazoniapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8(19),9,11,13,15,17-nonaene?
The IUPAC name of 1-(9-chloro-1,10-phenanthrolin-1-ium-1-yl)-2,18,19-triazoniapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8(19),9,11,13,15,17-nonaene (CID 163822852) is 1-(9-chloro-1,10-phenanthrolin-1-ium-1-yl)-2,18,19-triazoniapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8(19),9,11,13,15,17-nonaene.
What is the SMILES notation for 1-(9-chloro-1,10-phenanthrolin-1-ium-1-yl)-2,18,19-triazoniapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8(19),9,11,13,15,17-nonaene?
The canonical SMILES for 1-(9-chloro-1,10-phenanthrolin-1-ium-1-yl)-2,18,19-triazoniapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8(19),9,11,13,15,17-nonaene is Clc1ccc2ccc3ccc[n+](C45[n+]6ccccc6-c6cccc([n+]64)-c4cccc[n+]45)c3c2n1.
What is the InChIKey of 1-(9-chloro-1,10-phenanthrolin-1-ium-1-yl)-2,18,19-triazoniapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8(19),9,11,13,15,17-nonaene?
The InChIKey is YPXXUHYBOVPXQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18ClN5/c29-25-15-14-19-12-13-20-7-6-18-33(27(20)26(19)30-25)28-31-16-3-1-8-21(31)23-10-5-11-24(34(23)28)22-9-2-4-17-32(22)28/h1-18H/q+4.
What are the key properties of 1-(9-chloro-1,10-phenanthrolin-1-ium-1-yl)-2,18,19-triazoniapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8(19),9,11,13,15,17-nonaene?
1-(9-chloro-1,10-phenanthrolin-1-ium-1-yl)-2,18,19-triazoniapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8(19),9,11,13,15,17-nonaene has a molecular weight of 459.94 g/mol, XLogP of 3.36, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9-chloro-1,10-phenanthrolin-1-ium-1-yl)-2,18,19-triazoniapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8(19),9,11,13,15,17-nonaene is sourced from PubChem (CID 163822852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).