3-[4-(8-oxa-21-azapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9,11,13,15,17,19,22,24-dodecaen-21-yl)phenyl]thioxanthen-9-one

C43H27NO2S — CID 121420443

IUPAC3-[4-(8-oxa-21-azapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9,11,13,15,17,19,22,24-dodecaen-21-yl)phenyl]thioxanthen-9-one
SMILESO=c1c2ccccc2sc2cc(-c3ccc(N4c5ccccc5-c5ccccc5Oc5ccccc5-c5ccccc54)cc3)ccc12
InChIInChI=1S/C43H27NO2S/c45-43-35-15-5-10-20-41(35)47-42-27-29(23-26-36(42)43)28-21-24-30(25-22-28)44-37-16-6-1-11-31(37)33-13-3-8-18-39(33)46-40-19-9-4-14-34(40)32-12-2-7-17-38(32)44/h1-27H
InChIKeyPMXFJKMBHXHDAN-UHFFFAOYSA-N
MW621.76 g/mol
LogP11.99
Rot. Bonds2

About 3-[4-(8-oxa-21-azapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9,11,13,15,17,19,22,24-dodecaen-21-yl)phenyl]thioxanthen-9-one

3-[4-(8-oxa-21-azapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9,11,13,15,17,19,22,24-dodecaen-21-yl)phenyl]thioxanthen-9-one (PubChem CID 121420443) has the molecular formula C43H27NO2S and a molecular weight of 621.76 g/mol. Its IUPAC name is 3-[4-(8-oxa-21-azapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9,11,13,15,17,19,22,24-dodecaen-21-yl)phenyl]thioxanthen-9-one.

Molecular Properties

Compound Name3-[4-(8-oxa-21-azapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9,11,13,15,17,19,22,24-dodecaen-21-yl)phenyl]thioxanthen-9-one
PubChem CID121420443
Molecular FormulaC43H27NO2S
Molecular Weight621.76 g/mol
Exact Mass621.18
IUPAC Name3-[4-(8-oxa-21-azapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9,11,13,15,17,19,22,24-dodecaen-21-yl)phenyl]thioxanthen-9-one
SMILESO=c1c2ccccc2sc2cc(-c3ccc(N4c5ccccc5-c5ccccc5Oc5ccccc5-c5ccccc54)cc3)ccc12
InChIInChI=1S/C43H27NO2S/c45-43-35-15-5-10-20-41(35)47-42-27-29(23-26-36(42)43)28-21-24-30(25-22-28)44-37-16-6-1-11-31(37)33-13-3-8-18-39(33)46-40-19-9-4-14-34(40)32-12-2-7-17-38(32)44/h1-27H
InChIKeyPMXFJKMBHXHDAN-UHFFFAOYSA-N
XLogP11.99
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.76
LogP ≤ 511.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[4-(8-oxa-21-azapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9,11,13,15,17,19,22,24-dodecaen-21-yl)phenyl]thioxanthen-9-one with MolForge

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Related Compounds

3-spiro[acridine-9,9'-fluorene]-10-ylthioxanthen-9-one
CID 121337058
10-dibenzothiophen-3-yl-N-(3-phenylphenyl)-N-(4-phenylphenyl)phenoxazin-3-amine
CID 164811783
10-(4-dibenzothiophen-2-ylphenyl)-3,7-dimethylphenoxazine;10-(4-dibenzothiophen-2-ylphenyl)-3,7-diphenylphenoxazine;10-[4-(4-dibenzothiophen-2-ylphenyl)phenyl]-3-methyl-7-phenylphenoxazine;10-[4-(4-dibenzothiophen-2-ylphenyl)phenyl]-3-(4-phenylphenyl)phenoxazine
CID 160540882
10-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-yl)phenyl]phenoxazine
CID 165019867
2,7-di(dibenzothiophen-3-yl)thioxanthen-9-one;hydrate
CID 144622663
10-[4-(5-dibenzothiophen-3-yl-1,2,4-thiadiazol-3-yl)phenyl]-3-naphthalen-2-ylphenoxazine
CID 146533946
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-(3-dibenzofuran-4-ylphenyl)thioxanthen-9-one
CID 69281102
8-(10-phenylphenoxazin-3-yl)benzo[c]chromen-6-one
CID 121242285
1,1'-biphenyl;thioxanthen-9-one
CID 159774057
14-[4-[4-(14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaen-14-yl)phenyl]phenyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene;vanadium
CID 159673552
1-N-dibenzothiophen-2-yl-3-N-dibenzothiophen-3-yl-1-N,3-N-diphenyl-5-[8-(4-phenylphenyl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-5-yl]benzene-1,3-diamine
CID 118532807

Frequently Asked Questions

What is the IUPAC name of 3-[4-(8-oxa-21-azapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9,11,13,15,17,19,22,24-dodecaen-21-yl)phenyl]thioxanthen-9-one?
The IUPAC name of 3-[4-(8-oxa-21-azapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9,11,13,15,17,19,22,24-dodecaen-21-yl)phenyl]thioxanthen-9-one (CID 121420443) is 3-[4-(8-oxa-21-azapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9,11,13,15,17,19,22,24-dodecaen-21-yl)phenyl]thioxanthen-9-one.
What is the SMILES notation for 3-[4-(8-oxa-21-azapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9,11,13,15,17,19,22,24-dodecaen-21-yl)phenyl]thioxanthen-9-one?
The canonical SMILES for 3-[4-(8-oxa-21-azapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9,11,13,15,17,19,22,24-dodecaen-21-yl)phenyl]thioxanthen-9-one is O=c1c2ccccc2sc2cc(-c3ccc(N4c5ccccc5-c5ccccc5Oc5ccccc5-c5ccccc54)cc3)ccc12.
What is the InChIKey of 3-[4-(8-oxa-21-azapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9,11,13,15,17,19,22,24-dodecaen-21-yl)phenyl]thioxanthen-9-one?
The InChIKey is PMXFJKMBHXHDAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H27NO2S/c45-43-35-15-5-10-20-41(35)47-42-27-29(23-26-36(42)43)28-21-24-30(25-22-28)44-37-16-6-1-11-31(37)33-13-3-8-18-39(33)46-40-19-9-4-14-34(40)32-12-2-7-17-38(32)44/h1-27H.
What are the key properties of 3-[4-(8-oxa-21-azapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9,11,13,15,17,19,22,24-dodecaen-21-yl)phenyl]thioxanthen-9-one?
3-[4-(8-oxa-21-azapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9,11,13,15,17,19,22,24-dodecaen-21-yl)phenyl]thioxanthen-9-one has a molecular weight of 621.76 g/mol, XLogP of 11.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(8-oxa-21-azapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9,11,13,15,17,19,22,24-dodecaen-21-yl)phenyl]thioxanthen-9-one is sourced from PubChem (CID 121420443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).