18-[10-(3,5-dipyridin-3-ylphenyl)anthracen-9-yl]-14-phenyl-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene

C55H33N3O — CID 129119464

IUPAC18-[10-(3,5-dipyridin-3-ylphenyl)anthracen-9-yl]-14-phenyl-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene
SMILESc1ccc(-c2nc3cc(-c4c5ccccc5c(-c5cc(-c6cccnc6)cc(-c6cccnc6)c5)c5ccccc45)ccc3c3c2ccc2c4ccccc4oc23)cc1
InChIInChI=1S/C55H33N3O/c1-2-12-34(13-3-1)54-48-25-24-46-41-16-8-9-21-50(41)59-55(46)53(48)47-23-22-35(31-49(47)58-54)51-42-17-4-6-19-44(42)52(45-20-7-5-18-43(45)51)40-29-38(36-14-10-26-56-32-36)28-39(30-40)37-15-11-27-57-33-37/h1-33H
InChIKeyDCIAALXXHMJSLB-UHFFFAOYSA-N
MW751.89 g/mol
LogP14.72
Rot. Bonds5

About 18-[10-(3,5-dipyridin-3-ylphenyl)anthracen-9-yl]-14-phenyl-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene

18-[10-(3,5-dipyridin-3-ylphenyl)anthracen-9-yl]-14-phenyl-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene (PubChem CID 129119464) has the molecular formula C55H33N3O and a molecular weight of 751.89 g/mol. Its IUPAC name is 18-[10-(3,5-dipyridin-3-ylphenyl)anthracen-9-yl]-14-phenyl-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene.

Molecular Properties

Compound Name18-[10-(3,5-dipyridin-3-ylphenyl)anthracen-9-yl]-14-phenyl-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene
PubChem CID129119464
Molecular FormulaC55H33N3O
Molecular Weight751.89 g/mol
Exact Mass751.26
IUPAC Name18-[10-(3,5-dipyridin-3-ylphenyl)anthracen-9-yl]-14-phenyl-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene
SMILESc1ccc(-c2nc3cc(-c4c5ccccc5c(-c5cc(-c6cccnc6)cc(-c6cccnc6)c5)c5ccccc45)ccc3c3c2ccc2c4ccccc4oc23)cc1
InChIInChI=1S/C55H33N3O/c1-2-12-34(13-3-1)54-48-25-24-46-41-16-8-9-21-50(41)59-55(46)53(48)47-23-22-35(31-49(47)58-54)51-42-17-4-6-19-44(42)52(45-20-7-5-18-43(45)51)40-29-38(36-14-10-26-56-32-36)28-39(30-40)37-15-11-27-57-33-37/h1-33H
InChIKeyDCIAALXXHMJSLB-UHFFFAOYSA-N
XLogP14.72
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.89
LogP ≤ 514.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 18-[10-(3,5-dipyridin-3-ylphenyl)anthracen-9-yl]-14-phenyl-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene?
The IUPAC name of 18-[10-(3,5-dipyridin-3-ylphenyl)anthracen-9-yl]-14-phenyl-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene (CID 129119464) is 18-[10-(3,5-dipyridin-3-ylphenyl)anthracen-9-yl]-14-phenyl-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene.
What is the SMILES notation for 18-[10-(3,5-dipyridin-3-ylphenyl)anthracen-9-yl]-14-phenyl-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene?
The canonical SMILES for 18-[10-(3,5-dipyridin-3-ylphenyl)anthracen-9-yl]-14-phenyl-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene is c1ccc(-c2nc3cc(-c4c5ccccc5c(-c5cc(-c6cccnc6)cc(-c6cccnc6)c5)c5ccccc45)ccc3c3c2ccc2c4ccccc4oc23)cc1.
What is the InChIKey of 18-[10-(3,5-dipyridin-3-ylphenyl)anthracen-9-yl]-14-phenyl-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene?
The InChIKey is DCIAALXXHMJSLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H33N3O/c1-2-12-34(13-3-1)54-48-25-24-46-41-16-8-9-21-50(41)59-55(46)53(48)47-23-22-35(31-49(47)58-54)51-42-17-4-6-19-44(42)52(45-20-7-5-18-43(45)51)40-29-38(36-14-10-26-56-32-36)28-39(30-40)37-15-11-27-57-33-37/h1-33H.
What are the key properties of 18-[10-(3,5-dipyridin-3-ylphenyl)anthracen-9-yl]-14-phenyl-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene?
18-[10-(3,5-dipyridin-3-ylphenyl)anthracen-9-yl]-14-phenyl-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene has a molecular weight of 751.89 g/mol, XLogP of 14.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 18-[10-(3,5-dipyridin-3-ylphenyl)anthracen-9-yl]-14-phenyl-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene is sourced from PubChem (CID 129119464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).