10-phenyl-3-(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

C43H26N2OS — CID 138513475

IUPAC10-phenyl-3-(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(-c2ccc4c(c2)Oc2ccccc2N4c2ccccc2)c2sc4ccccc4c23)cc1
InChIInChI=1S/C43H26N2OS/c1-3-13-27(14-4-1)42-33-26-32(43-41(31-18-8-12-22-39(31)47-43)40(33)30-17-7-9-19-34(30)44-42)28-23-24-36-38(25-28)46-37-21-11-10-20-35(37)45(36)29-15-5-2-6-16-29/h1-26H
InChIKeyMUCWSWTUUWUFJB-UHFFFAOYSA-N
MW618.76 g/mol
LogP12.67
Rot. Bonds3

About 10-phenyl-3-(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-phenyl-3-(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 138513475) has the molecular formula C43H26N2OS and a molecular weight of 618.76 g/mol. Its IUPAC name is 10-phenyl-3-(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-phenyl-3-(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 CID138513475
Molecular FormulaC43H26N2OS
Molecular Weight618.76 g/mol
Exact Mass618.18
IUPAC Name10-phenyl-3-(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(-c2ccc4c(c2)Oc2ccccc2N4c2ccccc2)c2sc4ccccc4c23)cc1
InChIInChI=1S/C43H26N2OS/c1-3-13-27(14-4-1)42-33-26-32(43-41(31-18-8-12-22-39(31)47-43)40(33)30-17-7-9-19-34(30)44-42)28-23-24-36-38(25-28)46-37-21-11-10-20-35(37)45(36)29-15-5-2-6-16-29/h1-26H
InChIKeyMUCWSWTUUWUFJB-UHFFFAOYSA-N
XLogP12.67
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.76
LogP ≤ 512.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-phenyl-3-(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-phenyl-3-(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 138513475) is 10-phenyl-3-(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-phenyl-3-(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-phenyl-3-(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(-c2ccc4c(c2)Oc2ccccc2N4c2ccccc2)c2sc4ccccc4c23)cc1.
What is the InChIKey of 10-phenyl-3-(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 MUCWSWTUUWUFJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H26N2OS/c1-3-13-27(14-4-1)42-33-26-32(43-41(31-18-8-12-22-39(31)47-43)40(33)30-17-7-9-19-34(30)44-42)28-23-24-36-38(25-28)46-37-21-11-10-20-35(37)45(36)29-15-5-2-6-16-29/h1-26H.
What are the key properties of 10-phenyl-3-(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-phenyl-3-(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 618.76 g/mol, XLogP of 12.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-phenyl-3-(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 138513475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).