5-carbazol-9-yl-9-(3,10-ditert-butyl-6-ethenyl-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl)-17-fluoro-20-oxa-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene

C53H46FN3O+2 — CID 170038716

IUPAC5-carbazol-9-yl-9-(3,10-ditert-butyl-6-ethenyl-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl)-17-fluoro-20-oxa-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene
SMILESC=CC1C(C2c3ccc4c(oc5cc(F)ccc54)c3-c3cc(-n4c5ccccc5c5ccccc54)cc[n+]32)c2ccc(C(C)(C)C)cc2-c2ccc(C(C)(C)C)c[n+]21
InChIInChI=1S/C53H46FN3O/c1-8-42-48(38-20-17-31(52(2,3)4)27-41(38)43-24-18-32(30-56(42)43)53(5,6)7)50-40-23-22-39-37-21-19-33(54)28-47(37)58-51(39)49(40)46-29-34(25-26-55(46)50)57-44-15-11-9-13-35(44)36-14-10-12-16-45(36)57/h8-30,42,48,50H,1H2,2-7H3/q+2
InChIKeyAIKDGMNPUXSIGR-UHFFFAOYSA-N
MW759.97 g/mol
LogP12.75
Rot. Bonds3

About 5-carbazol-9-yl-9-(3,10-ditert-butyl-6-ethenyl-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl)-17-fluoro-20-oxa-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene

5-carbazol-9-yl-9-(3,10-ditert-butyl-6-ethenyl-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl)-17-fluoro-20-oxa-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene (PubChem CID 170038716) has the molecular formula C53H46FN3O+2 and a molecular weight of 759.97 g/mol. Its IUPAC name is 5-carbazol-9-yl-9-(3,10-ditert-butyl-6-ethenyl-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl)-17-fluoro-20-oxa-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene.

Molecular Properties

Compound Name5-carbazol-9-yl-9-(3,10-ditert-butyl-6-ethenyl-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl)-17-fluoro-20-oxa-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene
PubChem CID170038716
Molecular FormulaC53H46FN3O+2
Molecular Weight759.97 g/mol
Exact Mass759.36
IUPAC Name5-carbazol-9-yl-9-(3,10-ditert-butyl-6-ethenyl-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl)-17-fluoro-20-oxa-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene
SMILESC=CC1C(C2c3ccc4c(oc5cc(F)ccc54)c3-c3cc(-n4c5ccccc5c5ccccc54)cc[n+]32)c2ccc(C(C)(C)C)cc2-c2ccc(C(C)(C)C)c[n+]21
InChIInChI=1S/C53H46FN3O/c1-8-42-48(38-20-17-31(52(2,3)4)27-41(38)43-24-18-32(30-56(42)43)53(5,6)7)50-40-23-22-39-37-21-19-33(54)28-47(37)58-51(39)49(40)46-29-34(25-26-55(46)50)57-44-15-11-9-13-35(44)36-14-10-12-16-45(36)57/h8-30,42,48,50H,1H2,2-7H3/q+2
InChIKeyAIKDGMNPUXSIGR-UHFFFAOYSA-N
XLogP12.75
TPSA25.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.97
LogP ≤ 512.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-carbazol-9-yl-9-(3,10-ditert-butyl-6-ethenyl-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl)-17-fluoro-20-oxa-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-carbazol-9-yl-9-(3,10-ditert-butyl-6-ethenyl-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl)-17-fluoro-20-oxa-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene?
The IUPAC name of 5-carbazol-9-yl-9-(3,10-ditert-butyl-6-ethenyl-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl)-17-fluoro-20-oxa-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene (CID 170038716) is 5-carbazol-9-yl-9-(3,10-ditert-butyl-6-ethenyl-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl)-17-fluoro-20-oxa-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene.
What is the SMILES notation for 5-carbazol-9-yl-9-(3,10-ditert-butyl-6-ethenyl-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl)-17-fluoro-20-oxa-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene?
The canonical SMILES for 5-carbazol-9-yl-9-(3,10-ditert-butyl-6-ethenyl-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl)-17-fluoro-20-oxa-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene is C=CC1C(C2c3ccc4c(oc5cc(F)ccc54)c3-c3cc(-n4c5ccccc5c5ccccc54)cc[n+]32)c2ccc(C(C)(C)C)cc2-c2ccc(C(C)(C)C)c[n+]21.
What is the InChIKey of 5-carbazol-9-yl-9-(3,10-ditert-butyl-6-ethenyl-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl)-17-fluoro-20-oxa-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene?
The InChIKey is AIKDGMNPUXSIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H46FN3O/c1-8-42-48(38-20-17-31(52(2,3)4)27-41(38)43-24-18-32(30-56(42)43)53(5,6)7)50-40-23-22-39-37-21-19-33(54)28-47(37)58-51(39)49(40)46-29-34(25-26-55(46)50)57-44-15-11-9-13-35(44)36-14-10-12-16-45(36)57/h8-30,42,48,50H,1H2,2-7H3/q+2.
What are the key properties of 5-carbazol-9-yl-9-(3,10-ditert-butyl-6-ethenyl-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl)-17-fluoro-20-oxa-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene?
5-carbazol-9-yl-9-(3,10-ditert-butyl-6-ethenyl-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl)-17-fluoro-20-oxa-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene has a molecular weight of 759.97 g/mol, XLogP of 12.75, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-carbazol-9-yl-9-(3,10-ditert-butyl-6-ethenyl-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl)-17-fluoro-20-oxa-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene is sourced from PubChem (CID 170038716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).