7-[10-(3-phenylphenyl)anthracen-9-yl]-[1]benzothiolo[3,2-b][1]benzofuran

C40H24OS — CID 166872779

IUPAC7-[10-(3-phenylphenyl)anthracen-9-yl]-[1]benzothiolo[3,2-b][1]benzofuran
SMILESc1ccc(-c2cccc(-c3c4ccccc4c(-c4ccc5c(c4)oc4c6ccccc6sc54)c4ccccc34)c2)cc1
InChIInChI=1S/C40H24OS/c1-2-11-25(12-3-1)26-13-10-14-27(23-26)37-29-15-4-6-17-31(29)38(32-18-7-5-16-30(32)37)28-21-22-33-35(24-28)41-39-34-19-8-9-20-36(34)42-40(33)39/h1-24H
InChIKeyDGBZPPUUCQYDJB-UHFFFAOYSA-N
MW552.70 g/mol
LogP12.11
Rot. Bonds3

About 7-[10-(3-phenylphenyl)anthracen-9-yl]-[1]benzothiolo[3,2-b][1]benzofuran

7-[10-(3-phenylphenyl)anthracen-9-yl]-[1]benzothiolo[3,2-b][1]benzofuran (PubChem CID 166872779) has the molecular formula C40H24OS and a molecular weight of 552.70 g/mol. Its IUPAC name is 7-[10-(3-phenylphenyl)anthracen-9-yl]-[1]benzothiolo[3,2-b][1]benzofuran.

Molecular Properties

Compound Name7-[10-(3-phenylphenyl)anthracen-9-yl]-[1]benzothiolo[3,2-b][1]benzofuran
PubChem CID166872779
Molecular FormulaC40H24OS
Molecular Weight552.70 g/mol
Exact Mass552.15
IUPAC Name7-[10-(3-phenylphenyl)anthracen-9-yl]-[1]benzothiolo[3,2-b][1]benzofuran
SMILESc1ccc(-c2cccc(-c3c4ccccc4c(-c4ccc5c(c4)oc4c6ccccc6sc54)c4ccccc34)c2)cc1
InChIInChI=1S/C40H24OS/c1-2-11-25(12-3-1)26-13-10-14-27(23-26)37-29-15-4-6-17-31(29)38(32-18-7-5-16-30(32)37)28-21-22-33-35(24-28)41-39-34-19-8-9-20-36(34)42-40(33)39/h1-24H
InChIKeyDGBZPPUUCQYDJB-UHFFFAOYSA-N
XLogP12.11
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.70
LogP ≤ 512.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,7-di(dibenzothiophen-3-yl)-[1]benzothiolo[3,2-b][1]benzofuran
CID 147991846
6-[10-(6-phenylnaphthalen-2-yl)anthracen-9-yl]-9-oxa-18-thiahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19,21,23-undecaene
CID 163470328
5-[10-(3-phenylphenyl)anthracen-9-yl]-16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaene
CID 147541455
4-[3-[9-phenyl-10-(3-phenylphenyl)anthracen-2-yl]phenyl]dibenzothiophene
CID 58261875
18-(10-dibenzothiophen-4-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 118503509
9-(3-phenylphenyl)-10-[3-(4-phenylphenyl)phenyl]anthracene
CID 23579750
6,18-diphenyl-3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene
CID 135242841
4-[3-[9,10-diphenyl-6-(3-phenylphenyl)anthracen-2-yl]phenyl]dibenzothiophene
CID 58261884
12-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-14-oxa-3-thiahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1,4,6,8,10,12,15,17,19,21,23-undecaene
CID 130190607
2-[4-[3-(9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-6-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 130288916
1-phenyl-7-[10-(3-phenylphenyl)anthracen-9-yl]dibenzofuran
CID 174167645
2-dibenzothiophen-3-yl-4-(7-phenyldibenzofuran-3-yl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 155380197

Frequently Asked Questions

What is the IUPAC name of 7-[10-(3-phenylphenyl)anthracen-9-yl]-[1]benzothiolo[3,2-b][1]benzofuran?
The IUPAC name of 7-[10-(3-phenylphenyl)anthracen-9-yl]-[1]benzothiolo[3,2-b][1]benzofuran (CID 166872779) is 7-[10-(3-phenylphenyl)anthracen-9-yl]-[1]benzothiolo[3,2-b][1]benzofuran.
What is the SMILES notation for 7-[10-(3-phenylphenyl)anthracen-9-yl]-[1]benzothiolo[3,2-b][1]benzofuran?
The canonical SMILES for 7-[10-(3-phenylphenyl)anthracen-9-yl]-[1]benzothiolo[3,2-b][1]benzofuran is c1ccc(-c2cccc(-c3c4ccccc4c(-c4ccc5c(c4)oc4c6ccccc6sc54)c4ccccc34)c2)cc1.
What is the InChIKey of 7-[10-(3-phenylphenyl)anthracen-9-yl]-[1]benzothiolo[3,2-b][1]benzofuran?
The InChIKey is DGBZPPUUCQYDJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24OS/c1-2-11-25(12-3-1)26-13-10-14-27(23-26)37-29-15-4-6-17-31(29)38(32-18-7-5-16-30(32)37)28-21-22-33-35(24-28)41-39-34-19-8-9-20-36(34)42-40(33)39/h1-24H.
What are the key properties of 7-[10-(3-phenylphenyl)anthracen-9-yl]-[1]benzothiolo[3,2-b][1]benzofuran?
7-[10-(3-phenylphenyl)anthracen-9-yl]-[1]benzothiolo[3,2-b][1]benzofuran has a molecular weight of 552.70 g/mol, XLogP of 12.11, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[10-(3-phenylphenyl)anthracen-9-yl]-[1]benzothiolo[3,2-b][1]benzofuran is sourced from PubChem (CID 166872779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).