4-(10-naphthalen-2-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[2,3-e][1]benzofuran

C44H26OS — CID 176744236

IUPAC4-(10-naphthalen-2-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[2,3-e][1]benzofuran
SMILESc1ccc(-c2cc3c(o2)c(-c2c4ccccc4c(-c4ccc5ccccc5c4)c4ccccc24)cc2c4ccccc4sc32)cc1
InChIInChI=1S/C44H26OS/c1-2-13-28(14-3-1)39-26-38-43(45-39)37(25-36-31-16-10-11-21-40(31)46-44(36)38)42-34-19-8-6-17-32(34)41(33-18-7-9-20-35(33)42)30-23-22-27-12-4-5-15-29(27)24-30/h1-26H
InChIKeyLTLPQMKZJHPFES-UHFFFAOYSA-N
MW602.76 g/mol
LogP13.26
Rot. Bonds3

About 4-(10-naphthalen-2-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[2,3-e][1]benzofuran

4-(10-naphthalen-2-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[2,3-e][1]benzofuran (PubChem CID 176744236) has the molecular formula C44H26OS and a molecular weight of 602.76 g/mol. Its IUPAC name is 4-(10-naphthalen-2-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[2,3-e][1]benzofuran.

Molecular Properties

Compound Name4-(10-naphthalen-2-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[2,3-e][1]benzofuran
PubChem CID176744236
Molecular FormulaC44H26OS
Molecular Weight602.76 g/mol
Exact Mass602.17
IUPAC Name4-(10-naphthalen-2-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[2,3-e][1]benzofuran
SMILESc1ccc(-c2cc3c(o2)c(-c2c4ccccc4c(-c4ccc5ccccc5c4)c4ccccc24)cc2c4ccccc4sc32)cc1
InChIInChI=1S/C44H26OS/c1-2-13-28(14-3-1)39-26-38-43(45-39)37(25-36-31-16-10-11-21-40(31)46-44(36)38)42-34-19-8-6-17-32(34)41(33-18-7-9-20-35(33)42)30-23-22-27-12-4-5-15-29(27)24-30/h1-26H
InChIKeyLTLPQMKZJHPFES-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

4-(10-naphthalen-1-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[2,3-e][1]benzofuran
CID 176746316
5-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzothiole
CID 122425735
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
4-[6-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-2-yl]-12,22-dithiahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene
CID 130186438
16-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-3,24-dithiahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene
CID 130186367
12-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-3,22-dithiahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1,4,6,8,10,12,14,16,18,20,23-undecaene
CID 163750680
12-(10-naphthalen-2-ylanthracen-9-yl)-3,14-dithiahexacyclo[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 130190751
14-[10-(6-phenylnaphthalen-2-yl)anthracen-9-yl]-12,23-dithiahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaene
CID 130190818
6-(10-naphthalen-2-ylanthracen-9-yl)naphtho[2,3-b][1]benzothiole
CID 122425732
5-(10-naphthalen-2-ylanthracen-9-yl)-[1]benzothiolo[2,3-g][1]benzofuran
CID 176742970
3-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-4-phenyldibenzothiophene
CID 59413088
12-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]-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 130190482

Frequently Asked Questions

What is the IUPAC name of 4-(10-naphthalen-2-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[2,3-e][1]benzofuran?
The IUPAC name of 4-(10-naphthalen-2-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[2,3-e][1]benzofuran (CID 176744236) is 4-(10-naphthalen-2-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[2,3-e][1]benzofuran.
What is the SMILES notation for 4-(10-naphthalen-2-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[2,3-e][1]benzofuran?
The canonical SMILES for 4-(10-naphthalen-2-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[2,3-e][1]benzofuran is c1ccc(-c2cc3c(o2)c(-c2c4ccccc4c(-c4ccc5ccccc5c4)c4ccccc24)cc2c4ccccc4sc32)cc1.
What is the InChIKey of 4-(10-naphthalen-2-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[2,3-e][1]benzofuran?
The InChIKey is LTLPQMKZJHPFES-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26OS/c1-2-13-28(14-3-1)39-26-38-43(45-39)37(25-36-31-16-10-11-21-40(31)46-44(36)38)42-34-19-8-6-17-32(34)41(33-18-7-9-20-35(33)42)30-23-22-27-12-4-5-15-29(27)24-30/h1-26H.
What are the key properties of 4-(10-naphthalen-2-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[2,3-e][1]benzofuran?
4-(10-naphthalen-2-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[2,3-e][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 4-(10-naphthalen-2-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[2,3-e][1]benzofuran is sourced from PubChem (CID 176744236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).