10-[4-(7,7-dimethyl-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaen-15-yl)phenyl]phenoxazine

C37H26N2OS — CID 71023391

IUPAC10-[4-(7,7-dimethyl-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaen-15-yl)phenyl]phenoxazine
SMILESCC1(C)c2sccc2-n2c3ccc(-c4ccc(N5c6ccccc6Oc6ccccc65)cc4)cc3c3cccc1c32
InChIInChI=1S/C37H26N2OS/c1-37(2)28-9-7-8-26-27-22-24(16-19-29(27)39(35(26)28)32-20-21-41-36(32)37)23-14-17-25(18-15-23)38-30-10-3-5-12-33(30)40-34-13-6-4-11-31(34)38/h3-22H,1-2H3
InChIKeySGLXELSXUHJGRS-UHFFFAOYSA-N
MW546.70 g/mol
LogP10.73
Rot. Bonds2

About 10-[4-(7,7-dimethyl-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaen-15-yl)phenyl]phenoxazine

10-[4-(7,7-dimethyl-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaen-15-yl)phenyl]phenoxazine (PubChem CID 71023391) has the molecular formula C37H26N2OS and a molecular weight of 546.70 g/mol. Its IUPAC name is 10-[4-(7,7-dimethyl-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaen-15-yl)phenyl]phenoxazine.

Molecular Properties

Compound Name10-[4-(7,7-dimethyl-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaen-15-yl)phenyl]phenoxazine
PubChem CID71023391
Molecular FormulaC37H26N2OS
Molecular Weight546.70 g/mol
Exact Mass546.18
IUPAC Name10-[4-(7,7-dimethyl-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaen-15-yl)phenyl]phenoxazine
SMILESCC1(C)c2sccc2-n2c3ccc(-c4ccc(N5c6ccccc6Oc6ccccc65)cc4)cc3c3cccc1c32
InChIInChI=1S/C37H26N2OS/c1-37(2)28-9-7-8-26-27-22-24(16-19-29(27)39(35(26)28)32-20-21-41-36(32)37)23-14-17-25(18-15-23)38-30-10-3-5-12-33(30)40-34-13-6-4-11-31(34)38/h3-22H,1-2H3
InChIKeySGLXELSXUHJGRS-UHFFFAOYSA-N
XLogP10.73
TPSA17.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.70
LogP ≤ 510.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 10-[4-(7,7-dimethyl-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaen-15-yl)phenyl]phenoxazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-[4-(7,7-dimethyl-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaen-15-yl)phenyl]phenoxazine?
The IUPAC name of 10-[4-(7,7-dimethyl-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaen-15-yl)phenyl]phenoxazine (CID 71023391) is 10-[4-(7,7-dimethyl-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaen-15-yl)phenyl]phenoxazine.
What is the SMILES notation for 10-[4-(7,7-dimethyl-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaen-15-yl)phenyl]phenoxazine?
The canonical SMILES for 10-[4-(7,7-dimethyl-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaen-15-yl)phenyl]phenoxazine is CC1(C)c2sccc2-n2c3ccc(-c4ccc(N5c6ccccc6Oc6ccccc65)cc4)cc3c3cccc1c32.
What is the InChIKey of 10-[4-(7,7-dimethyl-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaen-15-yl)phenyl]phenoxazine?
The InChIKey is SGLXELSXUHJGRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H26N2OS/c1-37(2)28-9-7-8-26-27-22-24(16-19-29(27)39(35(26)28)32-20-21-41-36(32)37)23-14-17-25(18-15-23)38-30-10-3-5-12-33(30)40-34-13-6-4-11-31(34)38/h3-22H,1-2H3.
What are the key properties of 10-[4-(7,7-dimethyl-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaen-15-yl)phenyl]phenoxazine?
10-[4-(7,7-dimethyl-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaen-15-yl)phenyl]phenoxazine has a molecular weight of 546.70 g/mol, XLogP of 10.73, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[4-(7,7-dimethyl-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaen-15-yl)phenyl]phenoxazine is sourced from PubChem (CID 71023391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).