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

C54H30OS2 — CID 130185908

IUPAC9-[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
SMILESc1ccc2c(c1)oc1cc3sc4cc(-c5ccc(-c6c7ccccc7c(-c7ccc8sc9ccccc9c8c7)c7ccccc67)cc5)c5ccccc5c4c3cc12
InChIInChI=1S/C54H30OS2/c1-2-14-37-34(11-1)42(29-51-54(37)45-28-43-35-12-7-9-19-46(35)55-47(43)30-50(45)57-51)31-21-23-32(24-22-31)52-38-15-3-5-17-40(38)53(41-18-6-4-16-39(41)52)33-25-26-49-44(27-33)36-13-8-10-20-48(36)56-49/h1-30H
InChIKeyVWYFBTRKIQEXEV-UHFFFAOYSA-N
MW758.97 g/mol
LogP16.78
Rot. Bonds3

About 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

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 (PubChem CID 130185908) has the molecular formula C54H30OS2 and a molecular weight of 758.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-[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
PubChem CID130185908
Molecular FormulaC54H30OS2
Molecular Weight758.97 g/mol
Exact Mass758.17
IUPAC Name9-[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
SMILESc1ccc2c(c1)oc1cc3sc4cc(-c5ccc(-c6c7ccccc7c(-c7ccc8sc9ccccc9c8c7)c7ccccc67)cc5)c5ccccc5c4c3cc12
InChIInChI=1S/C54H30OS2/c1-2-14-37-34(11-1)42(29-51-54(37)45-28-43-35-12-7-9-19-46(35)55-47(43)30-50(45)57-51)31-21-23-32(24-22-31)52-38-15-3-5-17-40(38)53(41-18-6-4-16-39(41)52)33-25-26-49-44(27-33)36-13-8-10-20-48(36)56-49/h1-30H
InChIKeyVWYFBTRKIQEXEV-UHFFFAOYSA-N
XLogP16.78
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.97
LogP ≤ 516.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

9-[4-(10-dibenzothiophen-2-ylanthracen-9-yl)phenyl]-12,22-dioxahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene
CID 130185550
9-[4-(10-naphthalen-1-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 130185643
9-[4-(10-dibenzothiophen-2-ylanthracen-9-yl)phenyl]-23-oxa-12-thiahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene
CID 130185881
9-[3-(10-naphthalen-1-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 130185660
21-[4-(10-dibenzofuran-2-ylanthracen-9-yl)phenyl]-24-oxa-9-thiahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene
CID 130185860
17,35-di(dibenzothiophen-2-yl)-7,25-dioxanonacyclo[19.15.0.03,19.04,16.06,14.08,13.022,34.024,32.026,31]hexatriaconta-1,3,5,8,10,12,14,16,18,20,22(34),23,26,28,30,32,35-heptadecaene
CID 89416986
20-(10-phenylanthracen-9-yl)-10-oxa-16-thiahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4,6,8,12,14,17(22),18,20,23-undecaene
CID 163891654
2-[10-[4-(12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)phenyl]anthracen-9-yl]dibenzofuran
CID 130189070
2-[10-(9,22-dithiahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16(21),17,19-undecaen-18-yl)anthracen-9-yl]dibenzofuran
CID 163780356
21-dibenzothiophen-2-yl-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene
CID 123660070
2-(8-dibenzothiophen-2-yldibenzothiophen-2-yl)dibenzofuran
CID 137466525
12-[4-(10-phenylanthracen-9-yl)phenyl]-3-oxa-22-thiahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1,4,6,8,10,12,14,16,18,20,23-undecaene
CID 163540975

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc2c(c1)oc1cc3sc4cc(-c5ccc(-c6c7ccccc7c(-c7ccc8sc9ccccc9c8c7)c7ccccc67)cc5)c5ccccc5c4c3cc12.
What is the InChIKey of 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?
The InChIKey is VWYFBTRKIQEXEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H30OS2/c1-2-14-37-34(11-1)42(29-51-54(37)45-28-43-35-12-7-9-19-46(35)55-47(43)30-50(45)57-51)31-21-23-32(24-22-31)52-38-15-3-5-17-40(38)53(41-18-6-4-16-39(41)52)33-25-26-49-44(27-33)36-13-8-10-20-48(36)56-49/h1-30H.
What are the key properties of 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?
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 has a molecular weight of 758.97 g/mol, XLogP of 16.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 130185908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).