5,10-di(dibenzothiophen-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one

C43H23NOS2 — CID 71277184

IUPAC5,10-di(dibenzothiophen-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one
SMILESO=c1c2ccccc2c2cc(-c3ccc4sc5ccccc5c4c3)cc3c4cc(-c5ccc6sc7ccccc7c6c5)ccc4n1c23
InChIInChI=1S/C43H23NOS2/c45-43-31-10-2-1-7-28(31)35-22-27(26-15-18-41-34(21-26)30-9-4-6-12-39(30)47-41)23-36-32-19-24(13-16-37(32)44(43)42(35)36)25-14-17-40-33(20-25)29-8-3-5-11-38(29)46-40/h1-23H
InChIKeyPTOYPFOWVYOKEN-UHFFFAOYSA-N
MW633.80 g/mol
LogP12.27
Rot. Bonds2

About 5,10-di(dibenzothiophen-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one

5,10-di(dibenzothiophen-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one (PubChem CID 71277184) has the molecular formula C43H23NOS2 and a molecular weight of 633.80 g/mol. Its IUPAC name is 5,10-di(dibenzothiophen-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one.

Molecular Properties

Compound Name5,10-di(dibenzothiophen-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one
PubChem CID71277184
Molecular FormulaC43H23NOS2
Molecular Weight633.80 g/mol
Exact Mass633.12
IUPAC Name5,10-di(dibenzothiophen-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one
SMILESO=c1c2ccccc2c2cc(-c3ccc4sc5ccccc5c4c3)cc3c4cc(-c5ccc6sc7ccccc7c6c5)ccc4n1c23
InChIInChI=1S/C43H23NOS2/c45-43-31-10-2-1-7-28(31)35-22-27(26-15-18-41-34(21-26)30-9-4-6-12-39(30)47-41)23-36-32-19-24(13-16-37(32)44(43)42(35)36)25-14-17-40-33(20-25)29-8-3-5-11-38(29)46-40/h1-23H
InChIKeyPTOYPFOWVYOKEN-UHFFFAOYSA-N
XLogP12.27
TPSA21.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.80
LogP ≤ 512.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 5,10-di(dibenzothiophen-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one with MolForge

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Related Compounds

2-phenyl-4'-carbazole-9H-thioxanthen-9-one-10,10-dioxide
CID 102139227
16-Thia-1-azapentacyclo[10.6.1.02,7.08,19.013,17]nonadeca-2,4,6,8(19),9,11,13(17),14-octaen-18-one
CID 102339719
10-(4a-methyl-9-phenyl-4H-carbazol-3-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one
CID 134224320
15-Cyclohexa-1,5-dien-1-yl-5,10-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-19-one
CID 134224321
2-[3-[3-(9-Dibenzothiophen-2-ylcarbazol-3-yl)carbazol-9-yl]phenyl]isoindole-1,3-dione
CID 163667942
2,2,2-Trifluoro-1-[4-[4-[2-(4-isoquinolin-4-ylphenyl)-[1]benzothiolo[2,3-b]carbazol-7-yl]phenyl]phenyl]ethanone
CID 135252692
[2-(2',7'-Diphenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-acridine]-10'-carbonyl)phenyl] thiohypofluorite
CID 138633478
16-(4-Fluorophenyl)-5-phenyl-20-thia-5,16-diazaheptacyclo[16.11.0.02,14.04,12.06,11.019,27.021,26]nonacosa-1(18),2(14),3,6,8,10,12,19(27),21,23,25,28-dodecaene-15,17-dione
CID 156286191
5'-(2-(9-Ethyl-9h-carbazol-3-yl)-1,3-dioxo-2,3-dihydro-1h-benzo[de]isoquinolin-6-yl)-[2,2'-bithiophene]-5-carbaldehyde
CID 134814089
5-[5-[3,6-Bis(4-carbazol-9-ylphenyl)carbazol-9-yl]thiophen-2-yl]thiophene-2-carbaldehyde
CID 139256062
5-[5-[3,6-bis[4-(N-phenylanilino)phenyl]carbazol-9-yl]thiophen-2-yl]thiophene-2-carbaldehyde
CID 139256063
5-[5-[3,6-bis[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]carbazol-9-yl]thiophen-2-yl]thiophene-2-carbaldehyde
CID 139256064

Frequently Asked Questions

What is the IUPAC name of 5,10-di(dibenzothiophen-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one?
The IUPAC name of 5,10-di(dibenzothiophen-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one (CID 71277184) is 5,10-di(dibenzothiophen-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one.
What is the SMILES notation for 5,10-di(dibenzothiophen-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one?
The canonical SMILES for 5,10-di(dibenzothiophen-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one is O=c1c2ccccc2c2cc(-c3ccc4sc5ccccc5c4c3)cc3c4cc(-c5ccc6sc7ccccc7c6c5)ccc4n1c23.
What is the InChIKey of 5,10-di(dibenzothiophen-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one?
The InChIKey is PTOYPFOWVYOKEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H23NOS2/c45-43-31-10-2-1-7-28(31)35-22-27(26-15-18-41-34(21-26)30-9-4-6-12-39(30)47-41)23-36-32-19-24(13-16-37(32)44(43)42(35)36)25-14-17-40-33(20-25)29-8-3-5-11-38(29)46-40/h1-23H.
What are the key properties of 5,10-di(dibenzothiophen-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one?
5,10-di(dibenzothiophen-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one has a molecular weight of 633.80 g/mol, XLogP of 12.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10-di(dibenzothiophen-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one is sourced from PubChem (CID 71277184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).