10-[11-(1,2-dihydrophenoxazin-10-yl)-8-thia-4,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-5-yl]phenoxazine

C34H22N4O2S — CID 155224077

IUPAC10-[11-(1,2-dihydrophenoxazin-10-yl)-8-thia-4,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-5-yl]phenoxazine
SMILESC1=CC2=C(CC1)N(c1cc3sc4cc(N5c6ccccc6Oc6ccccc65)ncc4c3cn1)c1ccccc1O2
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/h1-3,5-11,13-20H,4,12H2
InChIKeyGGBUXTCKJPXBRA-UHFFFAOYSA-N
MW550.64 g/mol
LogP9.51
Rot. Bonds2

About 10-[11-(1,2-dihydrophenoxazin-10-yl)-8-thia-4,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-5-yl]phenoxazine

10-[11-(1,2-dihydrophenoxazin-10-yl)-8-thia-4,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-5-yl]phenoxazine (PubChem CID 155224077) has the molecular formula C34H22N4O2S and a molecular weight of 550.64 g/mol. Its IUPAC name is 10-[11-(1,2-dihydrophenoxazin-10-yl)-8-thia-4,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-5-yl]phenoxazine.

Molecular Properties

Compound Name10-[11-(1,2-dihydrophenoxazin-10-yl)-8-thia-4,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-5-yl]phenoxazine
PubChem CID155224077
Molecular FormulaC34H22N4O2S
Molecular Weight550.64 g/mol
Exact Mass550.15
IUPAC Name10-[11-(1,2-dihydrophenoxazin-10-yl)-8-thia-4,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-5-yl]phenoxazine
SMILESC1=CC2=C(CC1)N(c1cc3sc4cc(N5c6ccccc6Oc6ccccc65)ncc4c3cn1)c1ccccc1O2
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/h1-3,5-11,13-20H,4,12H2
InChIKeyGGBUXTCKJPXBRA-UHFFFAOYSA-N
XLogP9.51
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.64
LogP ≤ 59.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 10-[11-(1,2-dihydrophenoxazin-10-yl)-8-thia-4,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-5-yl]phenoxazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-[11-(1,2-dihydrophenoxazin-10-yl)-8-thia-4,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-5-yl]phenoxazine?
The IUPAC name of 10-[11-(1,2-dihydrophenoxazin-10-yl)-8-thia-4,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-5-yl]phenoxazine (CID 155224077) is 10-[11-(1,2-dihydrophenoxazin-10-yl)-8-thia-4,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-5-yl]phenoxazine.
What is the SMILES notation for 10-[11-(1,2-dihydrophenoxazin-10-yl)-8-thia-4,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-5-yl]phenoxazine?
The canonical SMILES for 10-[11-(1,2-dihydrophenoxazin-10-yl)-8-thia-4,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-5-yl]phenoxazine is C1=CC2=C(CC1)N(c1cc3sc4cc(N5c6ccccc6Oc6ccccc65)ncc4c3cn1)c1ccccc1O2.
What is the InChIKey of 10-[11-(1,2-dihydrophenoxazin-10-yl)-8-thia-4,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-5-yl]phenoxazine?
The InChIKey is GGBUXTCKJPXBRA-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/h1-3,5-11,13-20H,4,12H2.
What are the key properties of 10-[11-(1,2-dihydrophenoxazin-10-yl)-8-thia-4,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-5-yl]phenoxazine?
10-[11-(1,2-dihydrophenoxazin-10-yl)-8-thia-4,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-5-yl]phenoxazine has a molecular weight of 550.64 g/mol, XLogP of 9.51, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[11-(1,2-dihydrophenoxazin-10-yl)-8-thia-4,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-5-yl]phenoxazine is sourced from PubChem (CID 155224077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).