14-[2-methyl-6-(2-methylphenyl)pyridin-1-ium-1-yl]-14-(4-methyl-6H-pyrido[2,1-a]isoindol-5-ium-6-yl)-10-oxa-16-azoniapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16,18,20-nonaene

C45H36N3O+3 — CID 91410798

IUPAC14-[2-methyl-6-(2-methylphenyl)pyridin-1-ium-1-yl]-14-(4-methyl-6H-pyrido[2,1-a]isoindol-5-ium-6-yl)-10-oxa-16-azoniapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16,18,20-nonaene
SMILESCc1ccccc1-c1cccc(C)[n+]1C1(C2c3ccccc3-c3cccc(C)[n+]32)C[n+]2ccccc2-c2cc3c(cc21)oc1ccccc13
InChIInChI=1S/C45H36N3O/c1-29-14-4-5-17-32(29)41-23-13-16-31(3)48(41)45(44-35-20-7-6-18-33(35)40-22-12-15-30(2)47(40)44)28-46-25-11-10-21-39(46)37-26-36-34-19-8-9-24-42(34)49-43(36)27-38(37)45/h4-27,44H,28H2,1-3H3/q+3
InChIKeyJUYMBZPOWDIRQP-UHFFFAOYSA-N
MW634.80 g/mol
LogP8.73
Rot. Bonds3

About 14-[2-methyl-6-(2-methylphenyl)pyridin-1-ium-1-yl]-14-(4-methyl-6H-pyrido[2,1-a]isoindol-5-ium-6-yl)-10-oxa-16-azoniapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16,18,20-nonaene

14-[2-methyl-6-(2-methylphenyl)pyridin-1-ium-1-yl]-14-(4-methyl-6H-pyrido[2,1-a]isoindol-5-ium-6-yl)-10-oxa-16-azoniapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16,18,20-nonaene (PubChem CID 91410798) has the molecular formula C45H36N3O+3 and a molecular weight of 634.80 g/mol. Its IUPAC name is 14-[2-methyl-6-(2-methylphenyl)pyridin-1-ium-1-yl]-14-(4-methyl-6H-pyrido[2,1-a]isoindol-5-ium-6-yl)-10-oxa-16-azoniapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16,18,20-nonaene.

Molecular Properties

Compound Name14-[2-methyl-6-(2-methylphenyl)pyridin-1-ium-1-yl]-14-(4-methyl-6H-pyrido[2,1-a]isoindol-5-ium-6-yl)-10-oxa-16-azoniapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16,18,20-nonaene
PubChem CID91410798
Molecular FormulaC45H36N3O+3
Molecular Weight634.80 g/mol
Exact Mass634.28
IUPAC Name14-[2-methyl-6-(2-methylphenyl)pyridin-1-ium-1-yl]-14-(4-methyl-6H-pyrido[2,1-a]isoindol-5-ium-6-yl)-10-oxa-16-azoniapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16,18,20-nonaene
SMILESCc1ccccc1-c1cccc(C)[n+]1C1(C2c3ccccc3-c3cccc(C)[n+]32)C[n+]2ccccc2-c2cc3c(cc21)oc1ccccc13
InChIInChI=1S/C45H36N3O/c1-29-14-4-5-17-32(29)41-23-13-16-31(3)48(41)45(44-35-20-7-6-18-33(35)40-22-12-15-30(2)47(40)44)28-46-25-11-10-21-39(46)37-26-36-34-19-8-9-24-42(34)49-43(36)27-38(37)45/h4-27,44H,28H2,1-3H3/q+3
InChIKeyJUYMBZPOWDIRQP-UHFFFAOYSA-N
XLogP8.73
TPSA24.78 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.80
LogP ≤ 58.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 14-[2-methyl-6-(2-methylphenyl)pyridin-1-ium-1-yl]-14-(4-methyl-6H-pyrido[2,1-a]isoindol-5-ium-6-yl)-10-oxa-16-azoniapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16,18,20-nonaene with MolForge

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Related Compounds

16,25-dimethyl-17,24-bis(2-methylphenyl)-5,36-dioxanonacyclo[25.11.0.02,14.04,12.06,11.015,20.021,26.029,37.030,35]octatriaconta-1(27),2(14),3,6,8,10,12,15(20),16,18,21(26),22,24,28,30,32,34,37-octadecaene
CID 146383193
4-dibenzofuran-3-yl-1-methyl-2,6-bis(2-methylphenyl)pyridin-1-ium
CID 170244640
2-(2-methylphenyl)dibenzofuran
CID 118188503
7,7,9-trimethylfluoreno[2,3-b][1]benzofuran
CID 129267055
3-naphthalen-1-yl-2-(10-naphthalen-1-ylanthracen-9-yl)dibenzofuran
CID 155335055
2-(4-dibenzofuran-1-yl-2-methylphenyl)-1-methylpyridin-1-ium
CID 171746810
3'-dibenzofuran-3-ylspiro[fluorene-9,7'-fluoreno[2,3-b][1]benzofuran]
CID 153483755
CID 129023259
CID 129023259
10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene;ethane
CID 154692122
6-methyl-7-(3-methyldibenzofuran-2-yl)-1,3,5-triazatricyclo[3.3.1.13,7]decane
CID 162296779
3-naphthalen-1-yl-2-[10-(2-naphthalen-1-ylphenyl)anthracen-9-yl]dibenzofuran
CID 155335093
2-dibenzofuran-3-yl-7,7-dimethylfluoreno[2,3-b][1]benzofuran
CID 140907338

Frequently Asked Questions

What is the IUPAC name of 14-[2-methyl-6-(2-methylphenyl)pyridin-1-ium-1-yl]-14-(4-methyl-6H-pyrido[2,1-a]isoindol-5-ium-6-yl)-10-oxa-16-azoniapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16,18,20-nonaene?
The IUPAC name of 14-[2-methyl-6-(2-methylphenyl)pyridin-1-ium-1-yl]-14-(4-methyl-6H-pyrido[2,1-a]isoindol-5-ium-6-yl)-10-oxa-16-azoniapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16,18,20-nonaene (CID 91410798) is 14-[2-methyl-6-(2-methylphenyl)pyridin-1-ium-1-yl]-14-(4-methyl-6H-pyrido[2,1-a]isoindol-5-ium-6-yl)-10-oxa-16-azoniapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16,18,20-nonaene.
What is the SMILES notation for 14-[2-methyl-6-(2-methylphenyl)pyridin-1-ium-1-yl]-14-(4-methyl-6H-pyrido[2,1-a]isoindol-5-ium-6-yl)-10-oxa-16-azoniapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16,18,20-nonaene?
The canonical SMILES for 14-[2-methyl-6-(2-methylphenyl)pyridin-1-ium-1-yl]-14-(4-methyl-6H-pyrido[2,1-a]isoindol-5-ium-6-yl)-10-oxa-16-azoniapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16,18,20-nonaene is Cc1ccccc1-c1cccc(C)[n+]1C1(C2c3ccccc3-c3cccc(C)[n+]32)C[n+]2ccccc2-c2cc3c(cc21)oc1ccccc13.
What is the InChIKey of 14-[2-methyl-6-(2-methylphenyl)pyridin-1-ium-1-yl]-14-(4-methyl-6H-pyrido[2,1-a]isoindol-5-ium-6-yl)-10-oxa-16-azoniapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16,18,20-nonaene?
The InChIKey is JUYMBZPOWDIRQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H36N3O/c1-29-14-4-5-17-32(29)41-23-13-16-31(3)48(41)45(44-35-20-7-6-18-33(35)40-22-12-15-30(2)47(40)44)28-46-25-11-10-21-39(46)37-26-36-34-19-8-9-24-42(34)49-43(36)27-38(37)45/h4-27,44H,28H2,1-3H3/q+3.
What are the key properties of 14-[2-methyl-6-(2-methylphenyl)pyridin-1-ium-1-yl]-14-(4-methyl-6H-pyrido[2,1-a]isoindol-5-ium-6-yl)-10-oxa-16-azoniapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16,18,20-nonaene?
14-[2-methyl-6-(2-methylphenyl)pyridin-1-ium-1-yl]-14-(4-methyl-6H-pyrido[2,1-a]isoindol-5-ium-6-yl)-10-oxa-16-azoniapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16,18,20-nonaene has a molecular weight of 634.80 g/mol, XLogP of 8.73, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[2-methyl-6-(2-methylphenyl)pyridin-1-ium-1-yl]-14-(4-methyl-6H-pyrido[2,1-a]isoindol-5-ium-6-yl)-10-oxa-16-azoniapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16,18,20-nonaene is sourced from PubChem (CID 91410798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).