10-(11-phenoxazin-10-yl-8-thia-4,12-diazatricyclo[7.4.0.02,7]trideca-1(13),4,6,9,11-pentaen-5-yl)phenoxazine

C34H22N4O2S — CID 155224122

IUPAC10-(11-phenoxazin-10-yl-8-thia-4,12-diazatricyclo[7.4.0.02,7]trideca-1(13),4,6,9,11-pentaen-5-yl)phenoxazine
SMILESC1=C2Sc3cc(N4c5ccccc5Oc5ccccc54)ncc3C2CN=C1N1c2ccccc2Oc2ccccc21
InChIInChI=1S/C34H22N4O2S/c1-5-13-27-23(9-1)37(24-10-2-6-14-28(24)39-27)33-17-31-21(19-35-33)22-20-36-34(18-32(22)41-31)38-25-11-3-7-15-29(25)40-30-16-8-4-12-26(30)38/h1-19,22H,20H2
InChIKeySQPKCFJDZVOOFK-UHFFFAOYSA-N
MW550.64 g/mol
LogP9.09
Rot. Bonds1

About 10-(11-phenoxazin-10-yl-8-thia-4,12-diazatricyclo[7.4.0.02,7]trideca-1(13),4,6,9,11-pentaen-5-yl)phenoxazine

10-(11-phenoxazin-10-yl-8-thia-4,12-diazatricyclo[7.4.0.02,7]trideca-1(13),4,6,9,11-pentaen-5-yl)phenoxazine (PubChem CID 155224122) has the molecular formula C34H22N4O2S and a molecular weight of 550.64 g/mol. Its IUPAC name is 10-(11-phenoxazin-10-yl-8-thia-4,12-diazatricyclo[7.4.0.02,7]trideca-1(13),4,6,9,11-pentaen-5-yl)phenoxazine.

Molecular Properties

Compound Name10-(11-phenoxazin-10-yl-8-thia-4,12-diazatricyclo[7.4.0.02,7]trideca-1(13),4,6,9,11-pentaen-5-yl)phenoxazine
PubChem CID155224122
Molecular FormulaC34H22N4O2S
Molecular Weight550.64 g/mol
Exact Mass550.15
IUPAC Name10-(11-phenoxazin-10-yl-8-thia-4,12-diazatricyclo[7.4.0.02,7]trideca-1(13),4,6,9,11-pentaen-5-yl)phenoxazine
SMILESC1=C2Sc3cc(N4c5ccccc5Oc5ccccc54)ncc3C2CN=C1N1c2ccccc2Oc2ccccc21
InChIInChI=1S/C34H22N4O2S/c1-5-13-27-23(9-1)37(24-10-2-6-14-28(24)39-27)33-17-31-21(19-35-33)22-20-36-34(18-32(22)41-31)38-25-11-3-7-15-29(25)40-30-16-8-4-12-26(30)38/h1-19,22H,20H2
InChIKeySQPKCFJDZVOOFK-UHFFFAOYSA-N
XLogP9.09
TPSA50.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.64
LogP ≤ 59.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 10-(11-phenoxazin-10-yl-8-thia-4,12-diazatricyclo[7.4.0.02,7]trideca-1(13),4,6,9,11-pentaen-5-yl)phenoxazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-(11-phenoxazin-10-yl-8-thia-4,12-diazatricyclo[7.4.0.02,7]trideca-1(13),4,6,9,11-pentaen-5-yl)phenoxazine?
The IUPAC name of 10-(11-phenoxazin-10-yl-8-thia-4,12-diazatricyclo[7.4.0.02,7]trideca-1(13),4,6,9,11-pentaen-5-yl)phenoxazine (CID 155224122) is 10-(11-phenoxazin-10-yl-8-thia-4,12-diazatricyclo[7.4.0.02,7]trideca-1(13),4,6,9,11-pentaen-5-yl)phenoxazine.
What is the SMILES notation for 10-(11-phenoxazin-10-yl-8-thia-4,12-diazatricyclo[7.4.0.02,7]trideca-1(13),4,6,9,11-pentaen-5-yl)phenoxazine?
The canonical SMILES for 10-(11-phenoxazin-10-yl-8-thia-4,12-diazatricyclo[7.4.0.02,7]trideca-1(13),4,6,9,11-pentaen-5-yl)phenoxazine is C1=C2Sc3cc(N4c5ccccc5Oc5ccccc54)ncc3C2CN=C1N1c2ccccc2Oc2ccccc21.
What is the InChIKey of 10-(11-phenoxazin-10-yl-8-thia-4,12-diazatricyclo[7.4.0.02,7]trideca-1(13),4,6,9,11-pentaen-5-yl)phenoxazine?
The InChIKey is SQPKCFJDZVOOFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H22N4O2S/c1-5-13-27-23(9-1)37(24-10-2-6-14-28(24)39-27)33-17-31-21(19-35-33)22-20-36-34(18-32(22)41-31)38-25-11-3-7-15-29(25)40-30-16-8-4-12-26(30)38/h1-19,22H,20H2.
What are the key properties of 10-(11-phenoxazin-10-yl-8-thia-4,12-diazatricyclo[7.4.0.02,7]trideca-1(13),4,6,9,11-pentaen-5-yl)phenoxazine?
10-(11-phenoxazin-10-yl-8-thia-4,12-diazatricyclo[7.4.0.02,7]trideca-1(13),4,6,9,11-pentaen-5-yl)phenoxazine has a molecular weight of 550.64 g/mol, XLogP of 9.09, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(11-phenoxazin-10-yl-8-thia-4,12-diazatricyclo[7.4.0.02,7]trideca-1(13),4,6,9,11-pentaen-5-yl)phenoxazine is sourced from PubChem (CID 155224122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).