12-[4-[10-(4-fluorophenyl)anthracen-9-yl]phenyl]-14-oxa-9-thia-11-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene

C43H24FNOS — CID 170063456

IUPAC12-[4-[10-(4-fluorophenyl)anthracen-9-yl]phenyl]-14-oxa-9-thia-11-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene
SMILESFc1ccc(-c2c3ccccc3c(-c3ccc(-c4nc5sc6ccccc6c5c5c4oc4ccccc45)cc3)c3ccccc23)cc1
InChIInChI=1S/C43H24FNOS/c44-28-23-21-26(22-24-28)38-31-11-3-1-9-29(31)37(30-10-2-4-12-32(30)38)25-17-19-27(20-18-25)41-42-39(33-13-5-7-15-35(33)46-42)40-34-14-6-8-16-36(34)47-43(40)45-41/h1-24H
InChIKeyFCWUOHCJQMGDMA-UHFFFAOYSA-N
MW621.74 g/mol
LogP12.80
Rot. Bonds3

About 12-[4-[10-(4-fluorophenyl)anthracen-9-yl]phenyl]-14-oxa-9-thia-11-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene

12-[4-[10-(4-fluorophenyl)anthracen-9-yl]phenyl]-14-oxa-9-thia-11-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene (PubChem CID 170063456) has the molecular formula C43H24FNOS and a molecular weight of 621.74 g/mol. Its IUPAC name is 12-[4-[10-(4-fluorophenyl)anthracen-9-yl]phenyl]-14-oxa-9-thia-11-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene.

Molecular Properties

Compound Name12-[4-[10-(4-fluorophenyl)anthracen-9-yl]phenyl]-14-oxa-9-thia-11-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene
PubChem CID170063456
Molecular FormulaC43H24FNOS
Molecular Weight621.74 g/mol
Exact Mass621.16
IUPAC Name12-[4-[10-(4-fluorophenyl)anthracen-9-yl]phenyl]-14-oxa-9-thia-11-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene
SMILESFc1ccc(-c2c3ccccc3c(-c3ccc(-c4nc5sc6ccccc6c5c5c4oc4ccccc45)cc3)c3ccccc23)cc1
InChIInChI=1S/C43H24FNOS/c44-28-23-21-26(22-24-28)38-31-11-3-1-9-29(31)37(30-10-2-4-12-32(30)38)25-17-19-27(20-18-25)41-42-39(33-13-5-7-15-35(33)46-42)40-34-14-6-8-16-36(34)47-43(40)45-41/h1-24H
InChIKeyFCWUOHCJQMGDMA-UHFFFAOYSA-N
XLogP12.80
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.74
LogP ≤ 512.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 12-[4-[10-(4-fluorophenyl)anthracen-9-yl]phenyl]-14-oxa-9-thia-11-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene?
The IUPAC name of 12-[4-[10-(4-fluorophenyl)anthracen-9-yl]phenyl]-14-oxa-9-thia-11-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene (CID 170063456) is 12-[4-[10-(4-fluorophenyl)anthracen-9-yl]phenyl]-14-oxa-9-thia-11-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene.
What is the SMILES notation for 12-[4-[10-(4-fluorophenyl)anthracen-9-yl]phenyl]-14-oxa-9-thia-11-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene?
The canonical SMILES for 12-[4-[10-(4-fluorophenyl)anthracen-9-yl]phenyl]-14-oxa-9-thia-11-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene is Fc1ccc(-c2c3ccccc3c(-c3ccc(-c4nc5sc6ccccc6c5c5c4oc4ccccc45)cc3)c3ccccc23)cc1.
What is the InChIKey of 12-[4-[10-(4-fluorophenyl)anthracen-9-yl]phenyl]-14-oxa-9-thia-11-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene?
The InChIKey is FCWUOHCJQMGDMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H24FNOS/c44-28-23-21-26(22-24-28)38-31-11-3-1-9-29(31)37(30-10-2-4-12-32(30)38)25-17-19-27(20-18-25)41-42-39(33-13-5-7-15-35(33)46-42)40-34-14-6-8-16-36(34)47-43(40)45-41/h1-24H.
What are the key properties of 12-[4-[10-(4-fluorophenyl)anthracen-9-yl]phenyl]-14-oxa-9-thia-11-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene?
12-[4-[10-(4-fluorophenyl)anthracen-9-yl]phenyl]-14-oxa-9-thia-11-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene has a molecular weight of 621.74 g/mol, XLogP of 12.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-[10-(4-fluorophenyl)anthracen-9-yl]phenyl]-14-oxa-9-thia-11-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene is sourced from PubChem (CID 170063456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).