5-[10-(3-phenyl-1-benzofuran-2-yl)anthracen-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

C46H26O2S — CID 170212431

IUPAC5-[10-(3-phenyl-1-benzofuran-2-yl)anthracen-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
SMILESc1ccc(-c2c(-c3c4ccccc4c(-c4ccc5oc6ccc7sc8ccccc8c7c6c5c4)c4ccccc34)oc3ccccc23)cc1
InChIInChI=1S/C46H26O2S/c1-2-12-27(13-3-1)42-33-18-8-10-20-36(33)48-46(42)43-31-16-6-4-14-29(31)41(30-15-5-7-17-32(30)43)28-22-23-37-35(26-28)44-38(47-37)24-25-40-45(44)34-19-9-11-21-39(34)49-40/h1-26H
InChIKeyZCZKSHAFODEQMV-UHFFFAOYSA-N
MW642.78 g/mol
LogP14.01
Rot. Bonds3

About 5-[10-(3-phenyl-1-benzofuran-2-yl)anthracen-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

5-[10-(3-phenyl-1-benzofuran-2-yl)anthracen-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 (PubChem CID 170212431) has the molecular formula C46H26O2S and a molecular weight of 642.78 g/mol. Its IUPAC name is 5-[10-(3-phenyl-1-benzofuran-2-yl)anthracen-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.

Molecular Properties

Compound Name5-[10-(3-phenyl-1-benzofuran-2-yl)anthracen-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
PubChem CID170212431
Molecular FormulaC46H26O2S
Molecular Weight642.78 g/mol
Exact Mass642.17
IUPAC Name5-[10-(3-phenyl-1-benzofuran-2-yl)anthracen-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
SMILESc1ccc(-c2c(-c3c4ccccc4c(-c4ccc5oc6ccc7sc8ccccc8c7c6c5c4)c4ccccc34)oc3ccccc23)cc1
InChIInChI=1S/C46H26O2S/c1-2-12-27(13-3-1)42-33-18-8-10-20-36(33)48-46(42)43-31-16-6-4-14-29(31)41(30-15-5-7-17-32(30)43)28-22-23-37-35(26-28)44-38(47-37)24-25-40-45(44)34-19-9-11-21-39(34)49-40/h1-26H
InChIKeyZCZKSHAFODEQMV-UHFFFAOYSA-N
XLogP14.01
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.78
LogP ≤ 514.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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
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
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
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
2-(10-dibenzothiophen-3-ylanthracen-9-yl)-3-phenyl-[1]benzofuro[6,5-b][1]benzofuran
CID 176746333
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
18-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-22-oxa-9-thiahexacyclo[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-undecaene
CID 163937512
3-phenyl-2-(10-phenylanthracen-9-yl)-[1]benzothiolo[2,3-g][1]benzofuran
CID 176745563
5-(10-spiro[9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene-14,9'-fluorene]-5-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 153314405
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
5-[10-(14,14-dimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)anthracen-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 153314420
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

Frequently Asked Questions

What is the IUPAC name of 5-[10-(3-phenyl-1-benzofuran-2-yl)anthracen-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?
The IUPAC name of 5-[10-(3-phenyl-1-benzofuran-2-yl)anthracen-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 170212431) is 5-[10-(3-phenyl-1-benzofuran-2-yl)anthracen-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.
What is the SMILES notation for 5-[10-(3-phenyl-1-benzofuran-2-yl)anthracen-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?
The canonical SMILES for 5-[10-(3-phenyl-1-benzofuran-2-yl)anthracen-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 is c1ccc(-c2c(-c3c4ccccc4c(-c4ccc5oc6ccc7sc8ccccc8c7c6c5c4)c4ccccc34)oc3ccccc23)cc1.
What is the InChIKey of 5-[10-(3-phenyl-1-benzofuran-2-yl)anthracen-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?
The InChIKey is ZCZKSHAFODEQMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H26O2S/c1-2-12-27(13-3-1)42-33-18-8-10-20-36(33)48-46(42)43-31-16-6-4-14-29(31)41(30-15-5-7-17-32(30)43)28-22-23-37-35(26-28)44-38(47-37)24-25-40-45(44)34-19-9-11-21-39(34)49-40/h1-26H.
What are the key properties of 5-[10-(3-phenyl-1-benzofuran-2-yl)anthracen-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?
5-[10-(3-phenyl-1-benzofuran-2-yl)anthracen-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 has a molecular weight of 642.78 g/mol, XLogP of 14.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[10-(3-phenyl-1-benzofuran-2-yl)anthracen-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 is sourced from PubChem (CID 170212431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).