4-(10-dibenzofuran-4-ylanthracen-9-yl)-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene

C39H22N2OS — CID 134389061

IUPAC4-(10-dibenzofuran-4-ylanthracen-9-yl)-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene
SMILESc1ccc2c(c1)oc1c(-c3c4ccccc4c(-c4ccc5nc6c7ccccc7sc6n5c4)c4ccccc34)cccc12
InChIInChI=1S/C39H22N2OS/c1-3-13-27-25(11-1)35(23-20-21-34-40-37-30-15-6-8-19-33(30)43-39(37)41(34)22-23)26-12-2-4-14-28(26)36(27)31-17-9-16-29-24-10-5-7-18-32(24)42-38(29)31/h1-22H
InChIKeyXERGYEQISGEHGM-UHFFFAOYSA-N
MW566.69 g/mol
LogP11.24
Rot. Bonds2

About 4-(10-dibenzofuran-4-ylanthracen-9-yl)-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene

4-(10-dibenzofuran-4-ylanthracen-9-yl)-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene (PubChem CID 134389061) has the molecular formula C39H22N2OS and a molecular weight of 566.69 g/mol. Its IUPAC name is 4-(10-dibenzofuran-4-ylanthracen-9-yl)-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene.

Molecular Properties

Compound Name4-(10-dibenzofuran-4-ylanthracen-9-yl)-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene
PubChem CID134389061
Molecular FormulaC39H22N2OS
Molecular Weight566.69 g/mol
Exact Mass566.15
IUPAC Name4-(10-dibenzofuran-4-ylanthracen-9-yl)-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene
SMILESc1ccc2c(c1)oc1c(-c3c4ccccc4c(-c4ccc5nc6c7ccccc7sc6n5c4)c4ccccc34)cccc12
InChIInChI=1S/C39H22N2OS/c1-3-13-27-25(11-1)35(23-20-21-34-40-37-30-15-6-8-19-33(30)43-39(37)41(34)22-23)26-12-2-4-14-28(26)36(27)31-17-9-16-29-24-10-5-7-18-32(24)42-38(29)31/h1-22H
InChIKeyXERGYEQISGEHGM-UHFFFAOYSA-N
XLogP11.24
TPSA30.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.69
LogP ≤ 511.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(10-dibenzofuran-4-ylanthracen-9-yl)-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene with MolForge

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Related Compounds

4-(10-pyridin-4-ylanthracen-9-yl)-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene
CID 134389162
16-[4-(10-dibenzofuran-4-ylanthracen-9-yl)phenyl]-24-oxa-9-thiahexacyclo[11.11.0.02,10.03,8.014,23.017,22]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene
CID 130185868
6-dibenzofuran-4-ylimidazo[1,2-a]pyridine
CID 46942694
3-(10-dibenzofuran-4-ylanthracen-9-yl)dibenzofuran
CID 58991746
5-(3-dibenzofuran-4-ylphenyl)-[1]benzothiolo[3,2-c]isoquinoline
CID 129134265
4,7-bis(4-dibenzofuran-4-ylphenyl)-2-dibenzothiophen-4-yl-1,3-benzothiazole
CID 121425788
4-(3-methyl-10-naphtho[2,3-b][1]benzothiol-2-ylanthracen-9-yl)dibenzofuran
CID 163667165
4-anthracen-9-yldibenzofuran
CID 167187282
2-(10-naphthalen-1-ylanthracen-9-yl)dibenzofuran;4-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]dibenzofuran
CID 158628764
7-(10-dibenzothiophen-2-ylanthracen-9-yl)-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 153314387
5-dibenzofuran-4-yl-10-naphthalen-2-ylbenzo[g]quinoline
CID 59184085
2-dibenzofuran-3-yl-4-(4-dibenzofuran-4-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 163547300

Frequently Asked Questions

What is the IUPAC name of 4-(10-dibenzofuran-4-ylanthracen-9-yl)-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene?
The IUPAC name of 4-(10-dibenzofuran-4-ylanthracen-9-yl)-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene (CID 134389061) is 4-(10-dibenzofuran-4-ylanthracen-9-yl)-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene.
What is the SMILES notation for 4-(10-dibenzofuran-4-ylanthracen-9-yl)-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene?
The canonical SMILES for 4-(10-dibenzofuran-4-ylanthracen-9-yl)-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene is c1ccc2c(c1)oc1c(-c3c4ccccc4c(-c4ccc5nc6c7ccccc7sc6n5c4)c4ccccc34)cccc12.
What is the InChIKey of 4-(10-dibenzofuran-4-ylanthracen-9-yl)-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene?
The InChIKey is XERGYEQISGEHGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H22N2OS/c1-3-13-27-25(11-1)35(23-20-21-34-40-37-30-15-6-8-19-33(30)43-39(37)41(34)22-23)26-12-2-4-14-28(26)36(27)31-17-9-16-29-24-10-5-7-18-32(24)42-38(29)31/h1-22H.
What are the key properties of 4-(10-dibenzofuran-4-ylanthracen-9-yl)-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene?
4-(10-dibenzofuran-4-ylanthracen-9-yl)-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene has a molecular weight of 566.69 g/mol, XLogP of 11.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(10-dibenzofuran-4-ylanthracen-9-yl)-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene is sourced from PubChem (CID 134389061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).