8-phenoxazin-10-yl-21-oxa-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-14-one

C31H17NO3S — CID 164758667

IUPAC8-phenoxazin-10-yl-21-oxa-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-14-one
SMILESO=c1c2ccccc2oc2cc3c(cc12)sc1c(N2c4ccccc4Oc4ccccc42)cccc13
InChIInChI=1S/C31H17NO3S/c33-30-19-8-1-4-13-25(19)34-28-16-20-18-9-7-12-24(31(18)36-29(20)17-21(28)30)32-22-10-2-5-14-26(22)35-27-15-6-3-11-23(27)32/h1-17H
InChIKeyCPFOPFPCBUUUFI-UHFFFAOYSA-N
MW483.55 g/mol
LogP8.89
Rot. Bonds1

About 8-phenoxazin-10-yl-21-oxa-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-14-one

8-phenoxazin-10-yl-21-oxa-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-14-one (PubChem CID 164758667) has the molecular formula C31H17NO3S and a molecular weight of 483.55 g/mol. Its IUPAC name is 8-phenoxazin-10-yl-21-oxa-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-14-one.

Molecular Properties

Compound Name8-phenoxazin-10-yl-21-oxa-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-14-one
PubChem CID164758667
Molecular FormulaC31H17NO3S
Molecular Weight483.55 g/mol
Exact Mass483.09
IUPAC Name8-phenoxazin-10-yl-21-oxa-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-14-one
SMILESO=c1c2ccccc2oc2cc3c(cc12)sc1c(N2c4ccccc4Oc4ccccc42)cccc13
InChIInChI=1S/C31H17NO3S/c33-30-19-8-1-4-13-25(19)34-28-16-20-18-9-7-12-24(31(18)36-29(20)17-21(28)30)32-22-10-2-5-14-26(22)35-27-15-6-3-11-23(27)32/h1-17H
InChIKeyCPFOPFPCBUUUFI-UHFFFAOYSA-N
XLogP8.89
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.55
LogP ≤ 58.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-phenoxazin-10-ylchromeno[3,2-b]xanthene-12,14-dione
CID 164765277
8-chloro-14-oxa-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-21-one
CID 164758773
2-phenothiazin-10-ylxanthen-9-one
CID 130397701
14'-phenylspiro[14-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15,17,19-nonaene-10,10'-21-oxa-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene]-21-one
CID 164757668
2-(8-phenoxazin-10-yl-10-phenylphenothiazin-3-yl)xanthen-9-one
CID 142288504
2-(14,14-dimethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-3-yl)xanthen-9-one
CID 168812357
2-[3-(14,14-dimethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-12-yl)phenyl]xanthen-9-one
CID 168812424
3-(17,25-dimethyl-8-oxa-21-azapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2,4,6,9,11,13,15(20),16,18,23,25-dodecaen-21-yl)xanthen-9-one
CID 121420467
3-spiro[acridine-9,9'-thioxanthene]-10-ylxanthen-9-one
CID 121337039
2-[3-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]-7-tri(propan-2-yl)silylxanthen-9-one
CID 168812428
2-N-dibenzofuran-2-yl-7-N,7-N-diphenyl-2-N-[8-(N-phenylanilino)dibenzofuran-2-yl]dibenzofuran-2,7-diamine;9-dibenzothiophen-4-yl-3-N,3-N,6-N-triphenyl-6-N-[7-(N-phenylanilino)dibenzothiophen-2-yl]carbazole-3,6-diamine
CID 158809298
2-methylxanthen-9-one;xanthen-9-one
CID 70546954

Frequently Asked Questions

What is the IUPAC name of 8-phenoxazin-10-yl-21-oxa-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-14-one?
The IUPAC name of 8-phenoxazin-10-yl-21-oxa-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-14-one (CID 164758667) is 8-phenoxazin-10-yl-21-oxa-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-14-one.
What is the SMILES notation for 8-phenoxazin-10-yl-21-oxa-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-14-one?
The canonical SMILES for 8-phenoxazin-10-yl-21-oxa-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-14-one is O=c1c2ccccc2oc2cc3c(cc12)sc1c(N2c4ccccc4Oc4ccccc42)cccc13.
What is the InChIKey of 8-phenoxazin-10-yl-21-oxa-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-14-one?
The InChIKey is CPFOPFPCBUUUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H17NO3S/c33-30-19-8-1-4-13-25(19)34-28-16-20-18-9-7-12-24(31(18)36-29(20)17-21(28)30)32-22-10-2-5-14-26(22)35-27-15-6-3-11-23(27)32/h1-17H.
What are the key properties of 8-phenoxazin-10-yl-21-oxa-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-14-one?
8-phenoxazin-10-yl-21-oxa-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-14-one has a molecular weight of 483.55 g/mol, XLogP of 8.89, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-phenoxazin-10-yl-21-oxa-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-14-one is sourced from PubChem (CID 164758667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).