17-[7-(10-phenylanthracen-9-yl)dibenzothiophen-3-yl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene

C52H30OS — CID 122426435

IUPAC17-[7-(10-phenylanthracen-9-yl)dibenzothiophen-3-yl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
SMILESc1ccc(-c2c3ccccc3c(-c3ccc4c(c3)sc3cc(-c5ccc6oc7c8ccccc8c8ccccc8c7c6c5)ccc34)c3ccccc23)cc1
InChIInChI=1S/C52H30OS/c1-2-12-31(13-3-1)49-40-17-7-9-19-42(40)50(43-20-10-8-18-41(43)49)34-23-26-38-37-25-22-33(29-47(37)54-48(38)30-34)32-24-27-46-45(28-32)51-39-16-6-4-14-35(39)36-15-5-11-21-44(36)52(51)53-46/h1-30H
InChIKeyJAYIMJQSMDLXJM-UHFFFAOYSA-N
MW702.88 g/mol
LogP15.57
Rot. Bonds3

About 17-[7-(10-phenylanthracen-9-yl)dibenzothiophen-3-yl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene

17-[7-(10-phenylanthracen-9-yl)dibenzothiophen-3-yl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene (PubChem CID 122426435) has the molecular formula C52H30OS and a molecular weight of 702.88 g/mol. Its IUPAC name is 17-[7-(10-phenylanthracen-9-yl)dibenzothiophen-3-yl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene.

Molecular Properties

Compound Name17-[7-(10-phenylanthracen-9-yl)dibenzothiophen-3-yl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
PubChem CID122426435
Molecular FormulaC52H30OS
Molecular Weight702.88 g/mol
Exact Mass702.20
IUPAC Name17-[7-(10-phenylanthracen-9-yl)dibenzothiophen-3-yl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
SMILESc1ccc(-c2c3ccccc3c(-c3ccc4c(c3)sc3cc(-c5ccc6oc7c8ccccc8c8ccccc8c7c6c5)ccc34)c3ccccc23)cc1
InChIInChI=1S/C52H30OS/c1-2-12-31(13-3-1)49-40-17-7-9-19-42(40)50(43-20-10-8-18-41(43)49)34-23-26-38-37-25-22-33(29-47(37)54-48(38)30-34)32-24-27-46-45(28-32)51-39-16-6-4-14-35(39)36-15-5-11-21-44(36)52(51)53-46/h1-30H
InChIKeyJAYIMJQSMDLXJM-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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

17-[10-(3-phenylphenyl)anthracen-9-yl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 90433560
20-(10-phenylanthracen-9-yl)-9,24-dioxahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaene
CID 163723862
17-phenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 146440204
19-(10-phenylanthracen-9-yl)-15-oxa-9-thiahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16(21),17,19,23-undecaene
CID 155312879
4-[7-(10-phenylanthracen-9-yl)dibenzothiophen-3-yl]naphtho[2,1-b][1]benzofuran
CID 122425719
16-(10-phenylanthracen-9-yl)-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene
CID 122426236
16-[10-(4-phenylphenyl)anthracen-9-yl]-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene
CID 122426254
12-[7-(10-phenylanthracen-9-yl)dibenzothiophen-2-yl]-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene
CID 122415855
9-[7-(10-phenylanthracen-9-yl)dibenzothiophen-3-yl]naphtho[2,1-b][1]benzofuran
CID 122425921
18-(10-dibenzofuran-2-ylanthracen-9-yl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 90433540
18-[10-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)anthracen-9-yl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 118402724
7-(10-dibenzothiophen-3-ylanthracen-9-yl)-[1]benzofuro[7,6-b][1]benzofuran
CID 176745382

Frequently Asked Questions

What is the IUPAC name of 17-[7-(10-phenylanthracen-9-yl)dibenzothiophen-3-yl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene?
The IUPAC name of 17-[7-(10-phenylanthracen-9-yl)dibenzothiophen-3-yl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene (CID 122426435) is 17-[7-(10-phenylanthracen-9-yl)dibenzothiophen-3-yl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene.
What is the SMILES notation for 17-[7-(10-phenylanthracen-9-yl)dibenzothiophen-3-yl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene?
The canonical SMILES for 17-[7-(10-phenylanthracen-9-yl)dibenzothiophen-3-yl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene is c1ccc(-c2c3ccccc3c(-c3ccc4c(c3)sc3cc(-c5ccc6oc7c8ccccc8c8ccccc8c7c6c5)ccc34)c3ccccc23)cc1.
What is the InChIKey of 17-[7-(10-phenylanthracen-9-yl)dibenzothiophen-3-yl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene?
The InChIKey is JAYIMJQSMDLXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H30OS/c1-2-12-31(13-3-1)49-40-17-7-9-19-42(40)50(43-20-10-8-18-41(43)49)34-23-26-38-37-25-22-33(29-47(37)54-48(38)30-34)32-24-27-46-45(28-32)51-39-16-6-4-14-35(39)36-15-5-11-21-44(36)52(51)53-46/h1-30H.
What are the key properties of 17-[7-(10-phenylanthracen-9-yl)dibenzothiophen-3-yl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene?
17-[7-(10-phenylanthracen-9-yl)dibenzothiophen-3-yl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-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 17-[7-(10-phenylanthracen-9-yl)dibenzothiophen-3-yl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene is sourced from PubChem (CID 122426435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).