4-[10-([1]benzothiolo[3,2-e][1]benzothiol-2-yl)anthracen-9-yl]-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

C46H24O2S2 — CID 176744765

IUPAC4-[10-([1]benzothiolo[3,2-e][1]benzothiol-2-yl)anthracen-9-yl]-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
SMILESc1ccc2c(c1)oc1ccc3oc4cccc(-c5c6ccccc6c(-c6cc7c(ccc8sc9ccccc9c87)s6)c6ccccc56)c4c3c12
InChIInChI=1S/C46H24O2S2/c1-3-12-27-25(10-1)41(31-16-9-18-34-45(31)46-36(48-34)21-20-35-44(46)29-14-5-7-17-33(29)47-35)26-11-2-4-13-28(26)42(27)40-24-32-38(50-40)22-23-39-43(32)30-15-6-8-19-37(30)49-39/h1-24H
InChIKeyIBESKFZBNGRHPA-UHFFFAOYSA-N
MW672.83 g/mol
LogP14.71
Rot. Bonds2

About 4-[10-([1]benzothiolo[3,2-e][1]benzothiol-2-yl)anthracen-9-yl]-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

4-[10-([1]benzothiolo[3,2-e][1]benzothiol-2-yl)anthracen-9-yl]-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (PubChem CID 176744765) has the molecular formula C46H24O2S2 and a molecular weight of 672.83 g/mol. Its IUPAC name is 4-[10-([1]benzothiolo[3,2-e][1]benzothiol-2-yl)anthracen-9-yl]-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.

Molecular Properties

Compound Name4-[10-([1]benzothiolo[3,2-e][1]benzothiol-2-yl)anthracen-9-yl]-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
PubChem CID176744765
Molecular FormulaC46H24O2S2
Molecular Weight672.83 g/mol
Exact Mass672.12
IUPAC Name4-[10-([1]benzothiolo[3,2-e][1]benzothiol-2-yl)anthracen-9-yl]-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
SMILESc1ccc2c(c1)oc1ccc3oc4cccc(-c5c6ccccc6c(-c6cc7c(ccc8sc9ccccc9c87)s6)c6ccccc56)c4c3c12
InChIInChI=1S/C46H24O2S2/c1-3-12-27-25(10-1)41(31-16-9-18-34-45(31)46-36(48-34)21-20-35-44(46)29-14-5-7-17-33(29)47-35)26-11-2-4-13-28(26)42(27)40-24-32-38(50-40)22-23-39-43(32)30-15-6-8-19-37(30)49-39/h1-24H
InChIKeyIBESKFZBNGRHPA-UHFFFAOYSA-N
XLogP14.71
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.83
LogP ≤ 514.71
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-([1]benzothiolo[3,2-e][1]benzothiol-2-yl)anthracen-9-yl]-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(10-dibenzothiophen-1-ylanthracen-9-yl)-9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 153314455
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
2-(10-naphthalen-2-ylanthracen-9-yl)-[1]benzothiolo[5,4-b][1]benzofuran
CID 176745251
5-(10-dibenzothiophen-4-ylanthracen-9-yl)-9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 153314377
6-(10-dibenzofuran-2-ylanthracen-9-yl)-9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 153314424
3-dibenzothiophen-1-yl-1-(10-phenanthren-9-ylanthracen-9-yl)dibenzofuran
CID 167306846
1-(10-dibenzothiophen-4-ylanthracen-9-yl)-[1]benzofuro[3,2-e][1]benzofuran
CID 176745958
11-[10-(9,17-dithiahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1,3,5,7,10,12,14,16(24),18,20,22-undecaen-11-yl)anthracen-9-yl]-9,17-dioxahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1,3,5,7,10,12,14,16(24),18,20,22-undecaene
CID 164818072
17-[4-(10-phenylanthracen-9-yl)phenyl]-14-oxa-9-thiahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene
CID 130185611
9-(9-dibenzofuran-1-yldibenzothiophen-2-yl)carbazole
CID 170278265
7-(10-dibenzothiophen-2-ylanthracen-9-yl)-9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 153314398
5-dibenzothiophen-2-yl-9,17-dioxaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3(8),4,6,11,14,16(24),18,20,22-undecaene
CID 164958738

Frequently Asked Questions

What is the IUPAC name of 4-[10-([1]benzothiolo[3,2-e][1]benzothiol-2-yl)anthracen-9-yl]-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?
The IUPAC name of 4-[10-([1]benzothiolo[3,2-e][1]benzothiol-2-yl)anthracen-9-yl]-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (CID 176744765) is 4-[10-([1]benzothiolo[3,2-e][1]benzothiol-2-yl)anthracen-9-yl]-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.
What is the SMILES notation for 4-[10-([1]benzothiolo[3,2-e][1]benzothiol-2-yl)anthracen-9-yl]-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?
The canonical SMILES for 4-[10-([1]benzothiolo[3,2-e][1]benzothiol-2-yl)anthracen-9-yl]-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is c1ccc2c(c1)oc1ccc3oc4cccc(-c5c6ccccc6c(-c6cc7c(ccc8sc9ccccc9c87)s6)c6ccccc56)c4c3c12.
What is the InChIKey of 4-[10-([1]benzothiolo[3,2-e][1]benzothiol-2-yl)anthracen-9-yl]-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?
The InChIKey is IBESKFZBNGRHPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H24O2S2/c1-3-12-27-25(10-1)41(31-16-9-18-34-45(31)46-36(48-34)21-20-35-44(46)29-14-5-7-17-33(29)47-35)26-11-2-4-13-28(26)42(27)40-24-32-38(50-40)22-23-39-43(32)30-15-6-8-19-37(30)49-39/h1-24H.
What are the key properties of 4-[10-([1]benzothiolo[3,2-e][1]benzothiol-2-yl)anthracen-9-yl]-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?
4-[10-([1]benzothiolo[3,2-e][1]benzothiol-2-yl)anthracen-9-yl]-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene has a molecular weight of 672.83 g/mol, XLogP of 14.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[10-([1]benzothiolo[3,2-e][1]benzothiol-2-yl)anthracen-9-yl]-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is sourced from PubChem (CID 176744765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).