4-[7-(10-phenylanthracen-9-yl)dibenzothiophen-3-yl]-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

C52H30OS — CID 130188871

IUPAC4-[7-(10-phenylanthracen-9-yl)dibenzothiophen-3-yl]-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
SMILESc1ccc(-c2c3ccccc3c(-c3ccc4c(c3)sc3cc(-c5cc6c7ccc8ccccc8c7oc6c6ccccc56)ccc34)c3ccccc23)cc1
InChIInChI=1S/C52H30OS/c1-2-13-32(14-3-1)49-39-17-7-9-19-41(39)50(42-20-10-8-18-40(42)49)34-24-26-38-37-25-23-33(28-47(37)54-48(38)29-34)45-30-46-44-27-22-31-12-4-5-15-35(31)51(44)53-52(46)43-21-11-6-16-36(43)45/h1-30H
InChIKeyTURUOHROZQTGQG-UHFFFAOYSA-N
MW702.88 g/mol
LogP15.57
Rot. Bonds3

About 4-[7-(10-phenylanthracen-9-yl)dibenzothiophen-3-yl]-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

4-[7-(10-phenylanthracen-9-yl)dibenzothiophen-3-yl]-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (PubChem CID 130188871) has the molecular formula C52H30OS and a molecular weight of 702.88 g/mol. Its IUPAC name is 4-[7-(10-phenylanthracen-9-yl)dibenzothiophen-3-yl]-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.

Molecular Properties

Compound Name4-[7-(10-phenylanthracen-9-yl)dibenzothiophen-3-yl]-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
PubChem CID130188871
Molecular FormulaC52H30OS
Molecular Weight702.88 g/mol
Exact Mass702.20
IUPAC Name4-[7-(10-phenylanthracen-9-yl)dibenzothiophen-3-yl]-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
SMILESc1ccc(-c2c3ccccc3c(-c3ccc4c(c3)sc3cc(-c5cc6c7ccc8ccccc8c7oc6c6ccccc56)ccc34)c3ccccc23)cc1
InChIInChI=1S/C52H30OS/c1-2-13-32(14-3-1)49-39-17-7-9-19-41(39)50(42-20-10-8-18-40(42)49)34-24-26-38-37-25-23-33(28-47(37)54-48(38)29-34)45-30-46-44-27-22-31-12-4-5-15-35(31)51(44)53-52(46)43-21-11-6-16-36(43)45/h1-30H
InChIKeyTURUOHROZQTGQG-UHFFFAOYSA-N
XLogP15.57
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.88
LogP ≤ 515.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[7-(10-phenylanthracen-9-yl)dibenzothiophen-3-yl]-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene with MolForge

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Related Compounds

7-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14,16,18,20-decaene
CID 130188697
9-[7-(10-phenylanthracen-9-yl)dibenzothiophen-3-yl]naphtho[2,1-b][1]benzofuran
CID 122425921
4-[7-(10-naphthalen-1-ylanthracen-9-yl)dibenzothiophen-3-yl]-12-thiapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 130189094
7,8,9-trideuterio-10-[3-(10-phenylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzofuran
CID 176841156
16-[3-(10-phenylanthracen-9-yl)phenyl]-3,24-dioxahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene
CID 130185277
9-[10-(4-phenylnaphthalen-2-yl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran
CID 174167817
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
9-[10-(1,2-diphenyl-[1]benzothiolo[5,6-b][1]benzothiol-5-yl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran
CID 174266350
10-[9,9-dimethyl-7-(10-phenylanthracen-9-yl)fluoren-2-yl]naphtho[1,2-b][1]benzofuran
CID 122426066
19-[3-(10-phenylanthracen-9-yl)phenyl]-12,22-dithiahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene
CID 130190851
16,16-dimethyl-14-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-12-oxahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene
CID 130189541
2-dibenzothiophen-3-yl-4-naphthalen-2-yl-6-(10-phenylnaphtho[1,2-b][1]benzofuran-5-yl)-1,3,5-triazine
CID 176817755

Frequently Asked Questions

What is the IUPAC name of 4-[7-(10-phenylanthracen-9-yl)dibenzothiophen-3-yl]-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
The IUPAC name of 4-[7-(10-phenylanthracen-9-yl)dibenzothiophen-3-yl]-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (CID 130188871) is 4-[7-(10-phenylanthracen-9-yl)dibenzothiophen-3-yl]-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.
What is the SMILES notation for 4-[7-(10-phenylanthracen-9-yl)dibenzothiophen-3-yl]-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
The canonical SMILES for 4-[7-(10-phenylanthracen-9-yl)dibenzothiophen-3-yl]-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is c1ccc(-c2c3ccccc3c(-c3ccc4c(c3)sc3cc(-c5cc6c7ccc8ccccc8c7oc6c6ccccc56)ccc34)c3ccccc23)cc1.
What is the InChIKey of 4-[7-(10-phenylanthracen-9-yl)dibenzothiophen-3-yl]-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
The InChIKey is TURUOHROZQTGQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H30OS/c1-2-13-32(14-3-1)49-39-17-7-9-19-41(39)50(42-20-10-8-18-40(42)49)34-24-26-38-37-25-23-33(28-47(37)54-48(38)29-34)45-30-46-44-27-22-31-12-4-5-15-35(31)51(44)53-52(46)43-21-11-6-16-36(43)45/h1-30H.
What are the key properties of 4-[7-(10-phenylanthracen-9-yl)dibenzothiophen-3-yl]-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
4-[7-(10-phenylanthracen-9-yl)dibenzothiophen-3-yl]-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene has a molecular weight of 702.88 g/mol, XLogP of 15.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(10-phenylanthracen-9-yl)dibenzothiophen-3-yl]-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is sourced from PubChem (CID 130188871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).