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

C44H26OS — CID 176743747

IUPAC1-(10-naphthalen-2-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[5,4-b][1]benzofuran
SMILESc1ccc(-c2sc3ccc4oc5ccccc5c4c3c2-c2c3ccccc3c(-c3ccc4ccccc4c3)c3ccccc23)cc1
InChIInChI=1S/C44H26OS/c1-2-13-28(14-3-1)44-43(42-38(46-44)25-24-37-41(42)35-20-10-11-21-36(35)45-37)40-33-18-8-6-16-31(33)39(32-17-7-9-19-34(32)40)30-23-22-27-12-4-5-15-29(27)26-30/h1-26H
InChIKeyBFBBLVIBIJRLDU-UHFFFAOYSA-N
MW602.76 g/mol
LogP13.26
Rot. Bonds3

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

1-(10-naphthalen-2-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[5,4-b][1]benzofuran (PubChem CID 176743747) has the molecular formula C44H26OS and a molecular weight of 602.76 g/mol. Its IUPAC name is 1-(10-naphthalen-2-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[5,4-b][1]benzofuran.

Molecular Properties

Compound Name1-(10-naphthalen-2-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[5,4-b][1]benzofuran
PubChem CID176743747
Molecular FormulaC44H26OS
Molecular Weight602.76 g/mol
Exact Mass602.17
IUPAC Name1-(10-naphthalen-2-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[5,4-b][1]benzofuran
SMILESc1ccc(-c2sc3ccc4oc5ccccc5c4c3c2-c2c3ccccc3c(-c3ccc4ccccc4c3)c3ccccc23)cc1
InChIInChI=1S/C44H26OS/c1-2-13-28(14-3-1)44-43(42-38(46-44)25-24-37-41(42)35-20-10-11-21-36(35)45-37)40-33-18-8-6-16-31(33)39(32-17-7-9-19-34(32)40)30-23-22-27-12-4-5-15-29(27)26-30/h1-26H
InChIKeyBFBBLVIBIJRLDU-UHFFFAOYSA-N
XLogP13.26
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.76
LogP ≤ 513.26
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

7-(10-naphthalen-2-ylanthracen-9-yl)-1,2-diphenyl-[1]benzothiolo[5,4-b][1]benzofuran
CID 176746291
3-(10-naphthalen-2-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[6,5-b][1]benzofuran
CID 176745477
5-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 122427327
2-(10-naphthalen-2-ylanthracen-9-yl)-[1]benzothiolo[5,4-b][1]benzofuran
CID 176745251
19-(10-naphthalen-2-ylanthracen-9-yl)-9-oxa-23-thiahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17(22),18,20-undecaene
CID 163718640
4-(10-naphthalen-2-ylanthracen-9-yl)-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 167187041
6-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-9,17-dioxahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1(13),2(10),3(8),4,6,11,14,16(24),18,20,22-undecaene
CID 130213574
6-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]-14-oxa-9-thiahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3(8),4,6,11,15(24),16,18,20,22-undecaene
CID 130190458
10-[10-(10-naphthalen-2-ylanthracen-9-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran
CID 154595990
15-(10-naphthalen-2-ylanthracen-9-yl)-12,23-dioxahexacyclo[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 130190089
19-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-9-oxa-24-thiahexacyclo[11.11.0.02,10.03,8.014,23.016,21]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene
CID 130185708
9-[10-(2,3-diphenyl-[1]benzothiolo[2,3-g][1]benzothiol-8-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran
CID 174266357

Frequently Asked Questions

What is the IUPAC name of 1-(10-naphthalen-2-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[5,4-b][1]benzofuran?
The IUPAC name of 1-(10-naphthalen-2-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[5,4-b][1]benzofuran (CID 176743747) is 1-(10-naphthalen-2-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[5,4-b][1]benzofuran.
What is the SMILES notation for 1-(10-naphthalen-2-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[5,4-b][1]benzofuran?
The canonical SMILES for 1-(10-naphthalen-2-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[5,4-b][1]benzofuran is c1ccc(-c2sc3ccc4oc5ccccc5c4c3c2-c2c3ccccc3c(-c3ccc4ccccc4c3)c3ccccc23)cc1.
What is the InChIKey of 1-(10-naphthalen-2-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[5,4-b][1]benzofuran?
The InChIKey is BFBBLVIBIJRLDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26OS/c1-2-13-28(14-3-1)44-43(42-38(46-44)25-24-37-41(42)35-20-10-11-21-36(35)45-37)40-33-18-8-6-16-31(33)39(32-17-7-9-19-34(32)40)30-23-22-27-12-4-5-15-29(27)26-30/h1-26H.
What are the key properties of 1-(10-naphthalen-2-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[5,4-b][1]benzofuran?
1-(10-naphthalen-2-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[5,4-b][1]benzofuran has a molecular weight of 602.76 g/mol, XLogP of 13.26, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(10-naphthalen-2-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[5,4-b][1]benzofuran is sourced from PubChem (CID 176743747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).