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

C48H28OS — CID 130185611

IUPAC17-[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
SMILESc1ccc(-c2c3ccccc3c(-c3ccc(-c4cc5oc6ccc7sc8ccccc8c7c6c5c5ccccc45)cc3)c3ccccc23)cc1
InChIInChI=1S/C48H28OS/c1-2-12-30(13-3-1)44-34-16-6-8-18-36(34)45(37-19-9-7-17-35(37)44)31-24-22-29(23-25-31)39-28-41-46(33-15-5-4-14-32(33)39)48-40(49-41)26-27-43-47(48)38-20-10-11-21-42(38)50-43/h1-28H
InChIKeyTWTBNNLIYWGNKT-UHFFFAOYSA-N
MW652.82 g/mol
LogP14.41
Rot. Bonds3

About 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

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 (PubChem CID 130185611) has the molecular formula C48H28OS and a molecular weight of 652.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name17-[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
PubChem CID130185611
Molecular FormulaC48H28OS
Molecular Weight652.82 g/mol
Exact Mass652.19
IUPAC Name17-[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
SMILESc1ccc(-c2c3ccccc3c(-c3ccc(-c4cc5oc6ccc7sc8ccccc8c7c6c5c5ccccc45)cc3)c3ccccc23)cc1
InChIInChI=1S/C48H28OS/c1-2-12-30(13-3-1)44-34-16-6-8-18-36(34)45(37-19-9-7-17-35(37)44)31-24-22-29(23-25-31)39-28-41-46(33-15-5-4-14-32(33)39)48-40(49-41)26-27-43-47(48)38-20-10-11-21-42(38)50-43/h1-28H
InChIKeyTWTBNNLIYWGNKT-UHFFFAOYSA-N
XLogP14.41
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.82
LogP ≤ 514.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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
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
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
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
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
3-dibenzothiophen-2-yl-1-[4-(10-phenylanthracen-9-yl)phenyl]dibenzofuran
CID 167306851
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
21-[4-(10-naphthalen-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 130185681
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
6-[3-(10-phenylanthracen-9-yl)phenyl]-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 122426392
7-(10-dibenzothiophen-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 153314398
5-[10-(4-phenylphenyl)anthracen-9-yl]naphtho[2,1-b][1]benzothiole
CID 122426465

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2c3ccccc3c(-c3ccc(-c4cc5oc6ccc7sc8ccccc8c7c6c5c5ccccc45)cc3)c3ccccc23)cc1.
What is the InChIKey of 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?
The InChIKey is TWTBNNLIYWGNKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28OS/c1-2-12-30(13-3-1)44-34-16-6-8-18-36(34)45(37-19-9-7-17-35(37)44)31-24-22-29(23-25-31)39-28-41-46(33-15-5-4-14-32(33)39)48-40(49-41)26-27-43-47(48)38-20-10-11-21-42(38)50-43/h1-28H.
What are the key properties of 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?
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 has a molecular weight of 652.82 g/mol, XLogP of 14.41, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 130185611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).