10-(14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaen-11-yl)phenoxazine

C37H22N2OS — CID 138513299

IUPAC10-(14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaen-11-yl)phenoxazine
SMILESc1ccc(-c2nc3ccccc3c3c2cc(N2c4ccccc4Oc4ccccc42)c2sc4ccccc4c23)cc1
InChIInChI=1S/C37H22N2OS/c1-2-12-23(13-3-1)36-26-22-30(39-28-17-7-9-19-31(28)40-32-20-10-8-18-29(32)39)37-35(25-15-5-11-21-33(25)41-37)34(26)24-14-4-6-16-27(24)38-36/h1-22H
InChIKeyNXFMUEDQLRDVHQ-UHFFFAOYSA-N
MW542.66 g/mol
LogP11.00
Rot. Bonds2

About 10-(14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaen-11-yl)phenoxazine

10-(14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaen-11-yl)phenoxazine (PubChem CID 138513299) has the molecular formula C37H22N2OS and a molecular weight of 542.66 g/mol. Its IUPAC name is 10-(14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaen-11-yl)phenoxazine.

Molecular Properties

Compound Name10-(14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaen-11-yl)phenoxazine
PubChem CID138513299
Molecular FormulaC37H22N2OS
Molecular Weight542.66 g/mol
Exact Mass542.15
IUPAC Name10-(14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaen-11-yl)phenoxazine
SMILESc1ccc(-c2nc3ccccc3c3c2cc(N2c4ccccc4Oc4ccccc42)c2sc4ccccc4c23)cc1
InChIInChI=1S/C37H22N2OS/c1-2-12-23(13-3-1)36-26-22-30(39-28-17-7-9-19-31(28)40-32-20-10-8-18-29(32)39)37-35(25-15-5-11-21-33(25)41-37)34(26)24-14-4-6-16-27(24)38-36/h1-22H
InChIKeyNXFMUEDQLRDVHQ-UHFFFAOYSA-N
XLogP11.00
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.66
LogP ≤ 511.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 10-(14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaen-11-yl)phenoxazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-(14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaen-11-yl)phenoxazine?
The IUPAC name of 10-(14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaen-11-yl)phenoxazine (CID 138513299) is 10-(14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaen-11-yl)phenoxazine.
What is the SMILES notation for 10-(14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaen-11-yl)phenoxazine?
The canonical SMILES for 10-(14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaen-11-yl)phenoxazine is c1ccc(-c2nc3ccccc3c3c2cc(N2c4ccccc4Oc4ccccc42)c2sc4ccccc4c23)cc1.
What is the InChIKey of 10-(14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaen-11-yl)phenoxazine?
The InChIKey is NXFMUEDQLRDVHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H22N2OS/c1-2-12-23(13-3-1)36-26-22-30(39-28-17-7-9-19-31(28)40-32-20-10-8-18-29(32)39)37-35(25-15-5-11-21-33(25)41-37)34(26)24-14-4-6-16-27(24)38-36/h1-22H.
What are the key properties of 10-(14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaen-11-yl)phenoxazine?
10-(14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaen-11-yl)phenoxazine has a molecular weight of 542.66 g/mol, XLogP of 11.00, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaen-11-yl)phenoxazine is sourced from PubChem (CID 138513299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).