3-[10-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaen-2-yl)anthracen-9-yl]-[1]benzothiolo[3,2-f][1]benzofuran

C46H24O3S — CID 176744623

IUPAC3-[10-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaen-2-yl)anthracen-9-yl]-[1]benzothiolo[3,2-f][1]benzofuran
SMILESc1ccc2c(c1)oc1cc3oc4ccccc4c3c(-c3c4ccccc4c(-c4coc5cc6sc7ccccc7c6cc45)c4ccccc34)c12
InChIInChI=1S/C46H24O3S/c1-3-14-28-26(12-1)42(34-24-47-37-23-41-33(21-32(34)37)25-11-7-10-20-40(25)50-41)27-13-2-4-15-29(27)43(28)46-44-30-16-5-8-18-35(30)48-38(44)22-39-45(46)31-17-6-9-19-36(31)49-39/h1-24H
InChIKeyVXJICCALTJNXPN-UHFFFAOYSA-N
MW656.76 g/mol
LogP14.24
Rot. Bonds2

About 3-[10-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaen-2-yl)anthracen-9-yl]-[1]benzothiolo[3,2-f][1]benzofuran

3-[10-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaen-2-yl)anthracen-9-yl]-[1]benzothiolo[3,2-f][1]benzofuran (PubChem CID 176744623) has the molecular formula C46H24O3S and a molecular weight of 656.76 g/mol. Its IUPAC name is 3-[10-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaen-2-yl)anthracen-9-yl]-[1]benzothiolo[3,2-f][1]benzofuran.

Molecular Properties

Compound Name3-[10-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaen-2-yl)anthracen-9-yl]-[1]benzothiolo[3,2-f][1]benzofuran
PubChem CID176744623
Molecular FormulaC46H24O3S
Molecular Weight656.76 g/mol
Exact Mass656.14
IUPAC Name3-[10-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaen-2-yl)anthracen-9-yl]-[1]benzothiolo[3,2-f][1]benzofuran
SMILESc1ccc2c(c1)oc1cc3oc4ccccc4c3c(-c3c4ccccc4c(-c4coc5cc6sc7ccccc7c6cc45)c4ccccc34)c12
InChIInChI=1S/C46H24O3S/c1-3-14-28-26(12-1)42(34-24-47-37-23-41-33(21-32(34)37)25-11-7-10-20-40(25)50-41)27-13-2-4-15-29(27)43(28)46-44-30-16-5-8-18-35(30)48-38(44)22-39-45(46)31-17-6-9-19-36(31)49-39/h1-24H
InChIKeyVXJICCALTJNXPN-UHFFFAOYSA-N
XLogP14.24
TPSA39.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.76
LogP ≤ 514.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[10-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaen-2-yl)anthracen-9-yl]-[1]benzothiolo[3,2-f][1]benzofuran 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

2-[10-([1]benzofuro[6,5-b][1]benzofuran-3-yl)anthracen-9-yl]-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaene
CID 174264041
1-(10-dibenzothiophen-4-ylanthracen-9-yl)-[1]benzofuro[3,2-e][1]benzofuran
CID 176745958
4-(10-dibenzothiophen-2-ylanthracen-9-yl)-2-phenyl-[1]benzofuro[3,2-f][1]benzofuran
CID 174254661
3-(10-dibenzothiophen-2-ylanthracen-9-yl)-[1]benzofuro[7,6-b][1]benzofuran
CID 176746012
2-(10-phenylanthracen-9-yl)-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaene
CID 155312586
[1]benzothiolo[2,3-f][1]benzofuran-1-ol
CID 90693003
9-[4-(10-dibenzothiophen-2-ylanthracen-9-yl)phenyl]-16-oxa-12-thiahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
CID 130185908
3-dibenzothiophen-2-yl-1-[4-(10-phenylanthracen-9-yl)phenyl]dibenzofuran
CID 167306851
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
7-(10-dibenzothiophen-4-ylanthracen-9-yl)-3-phenyl-[1]benzofuro[6,5-b][1]benzofuran
CID 174254686
11-naphtho[1,2-b][1]benzothiol-5-ylnaphtho[2,3-b][1]benzofuran
CID 54020986
10-(10-dibenzothiophen-2-ylanthracen-9-yl)-3-phenyl-[1]benzofuro[2,3-g][1]benzofuran
CID 176744203

Frequently Asked Questions

What is the IUPAC name of 3-[10-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaen-2-yl)anthracen-9-yl]-[1]benzothiolo[3,2-f][1]benzofuran?
The IUPAC name of 3-[10-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaen-2-yl)anthracen-9-yl]-[1]benzothiolo[3,2-f][1]benzofuran (CID 176744623) is 3-[10-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaen-2-yl)anthracen-9-yl]-[1]benzothiolo[3,2-f][1]benzofuran.
What is the SMILES notation for 3-[10-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaen-2-yl)anthracen-9-yl]-[1]benzothiolo[3,2-f][1]benzofuran?
The canonical SMILES for 3-[10-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaen-2-yl)anthracen-9-yl]-[1]benzothiolo[3,2-f][1]benzofuran is c1ccc2c(c1)oc1cc3oc4ccccc4c3c(-c3c4ccccc4c(-c4coc5cc6sc7ccccc7c6cc45)c4ccccc34)c12.
What is the InChIKey of 3-[10-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaen-2-yl)anthracen-9-yl]-[1]benzothiolo[3,2-f][1]benzofuran?
The InChIKey is VXJICCALTJNXPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H24O3S/c1-3-14-28-26(12-1)42(34-24-47-37-23-41-33(21-32(34)37)25-11-7-10-20-40(25)50-41)27-13-2-4-15-29(27)43(28)46-44-30-16-5-8-18-35(30)48-38(44)22-39-45(46)31-17-6-9-19-36(31)49-39/h1-24H.
What are the key properties of 3-[10-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaen-2-yl)anthracen-9-yl]-[1]benzothiolo[3,2-f][1]benzofuran?
3-[10-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaen-2-yl)anthracen-9-yl]-[1]benzothiolo[3,2-f][1]benzofuran has a molecular weight of 656.76 g/mol, XLogP of 14.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[10-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaen-2-yl)anthracen-9-yl]-[1]benzothiolo[3,2-f][1]benzofuran is sourced from PubChem (CID 176744623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).