1-phenyl-2-(10-phenylanthracen-9-yl)-[1]benzothiolo[4,5-b][1]benzofuran

C40H24OS — CID 176743096

IUPAC1-phenyl-2-(10-phenylanthracen-9-yl)-[1]benzothiolo[4,5-b][1]benzofuran
SMILESc1ccc(-c2c3ccccc3c(-c3sc4ccc5c6ccccc6oc5c4c3-c3ccccc3)c3ccccc23)cc1
InChIInChI=1S/C40H24OS/c1-3-13-25(14-4-1)35-28-18-7-9-20-30(28)37(31-21-10-8-19-29(31)35)40-36(26-15-5-2-6-16-26)38-34(42-40)24-23-32-27-17-11-12-22-33(27)41-39(32)38/h1-24H
InChIKeyKQGGNPLLTNCXKK-UHFFFAOYSA-N
MW552.70 g/mol
LogP12.11
Rot. Bonds3

About 1-phenyl-2-(10-phenylanthracen-9-yl)-[1]benzothiolo[4,5-b][1]benzofuran

1-phenyl-2-(10-phenylanthracen-9-yl)-[1]benzothiolo[4,5-b][1]benzofuran (PubChem CID 176743096) has the molecular formula C40H24OS and a molecular weight of 552.70 g/mol. Its IUPAC name is 1-phenyl-2-(10-phenylanthracen-9-yl)-[1]benzothiolo[4,5-b][1]benzofuran.

Molecular Properties

Compound Name1-phenyl-2-(10-phenylanthracen-9-yl)-[1]benzothiolo[4,5-b][1]benzofuran
PubChem CID176743096
Molecular FormulaC40H24OS
Molecular Weight552.70 g/mol
Exact Mass552.15
IUPAC Name1-phenyl-2-(10-phenylanthracen-9-yl)-[1]benzothiolo[4,5-b][1]benzofuran
SMILESc1ccc(-c2c3ccccc3c(-c3sc4ccc5c6ccccc6oc5c4c3-c3ccccc3)c3ccccc23)cc1
InChIInChI=1S/C40H24OS/c1-3-13-25(14-4-1)35-28-18-7-9-20-30(28)37(31-21-10-8-19-29(31)35)40-36(26-15-5-2-6-16-26)38-34(42-40)24-23-32-27-17-11-12-22-33(27)41-39(32)38/h1-24H
InChIKeyKQGGNPLLTNCXKK-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

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-(4-phenylphenyl)anthracen-9-yl]-9,18-dioxahexacyclo[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 163460893
9-[4-[10-(3-phenylphenyl)anthracen-9-yl]naphthalen-1-yl]-23-oxa-12-thiahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene
CID 130185838
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
9-[4-(10-dibenzothiophen-2-ylanthracen-9-yl)phenyl]-23-oxa-12-thiahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene
CID 130185881
7-[4-(10-phenylanthracen-9-yl)phenyl]-3,15-dioxahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16,18,20,23-undecaene
CID 130212470
4-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]naphtho[1,2-b][1]benzofuran
CID 122415610
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
11-(10-phenylanthracen-9-yl)-9,15-dioxahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1,3,5,7,10,12,14(22),16,18,20,23-undecaene
CID 130212291
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
16-[4-(10-dibenzofuran-4-ylanthracen-9-yl)phenyl]-24-oxa-9-thiahexacyclo[11.11.0.02,10.03,8.014,23.017,22]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene
CID 130185868
4-[10-(2-phenylphenyl)anthracen-9-yl]-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene
CID 167187249

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-(10-phenylanthracen-9-yl)-[1]benzothiolo[4,5-b][1]benzofuran?
The IUPAC name of 1-phenyl-2-(10-phenylanthracen-9-yl)-[1]benzothiolo[4,5-b][1]benzofuran (CID 176743096) is 1-phenyl-2-(10-phenylanthracen-9-yl)-[1]benzothiolo[4,5-b][1]benzofuran.
What is the SMILES notation for 1-phenyl-2-(10-phenylanthracen-9-yl)-[1]benzothiolo[4,5-b][1]benzofuran?
The canonical SMILES for 1-phenyl-2-(10-phenylanthracen-9-yl)-[1]benzothiolo[4,5-b][1]benzofuran is c1ccc(-c2c3ccccc3c(-c3sc4ccc5c6ccccc6oc5c4c3-c3ccccc3)c3ccccc23)cc1.
What is the InChIKey of 1-phenyl-2-(10-phenylanthracen-9-yl)-[1]benzothiolo[4,5-b][1]benzofuran?
The InChIKey is KQGGNPLLTNCXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24OS/c1-3-13-25(14-4-1)35-28-18-7-9-20-30(28)37(31-21-10-8-19-29(31)35)40-36(26-15-5-2-6-16-26)38-34(42-40)24-23-32-27-17-11-12-22-33(27)41-39(32)38/h1-24H.
What are the key properties of 1-phenyl-2-(10-phenylanthracen-9-yl)-[1]benzothiolo[4,5-b][1]benzofuran?
1-phenyl-2-(10-phenylanthracen-9-yl)-[1]benzothiolo[4,5-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 1-phenyl-2-(10-phenylanthracen-9-yl)-[1]benzothiolo[4,5-b][1]benzofuran is sourced from PubChem (CID 176743096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).