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

C44H26OS — CID 176746316

IUPAC4-(10-naphthalen-1-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[2,3-e][1]benzofuran
SMILESc1ccc(-c2cc3c(o2)c(-c2c4ccccc4c(-c4cccc5ccccc45)c4ccccc24)cc2c4ccccc4sc32)cc1
InChIInChI=1S/C44H26OS/c1-2-14-28(15-3-1)39-26-38-43(45-39)37(25-36-30-18-10-11-24-40(30)46-44(36)38)42-34-21-8-6-19-32(34)41(33-20-7-9-22-35(33)42)31-23-12-16-27-13-4-5-17-29(27)31/h1-26H
InChIKeyMYHSGZBQTVNIRF-UHFFFAOYSA-N
MW602.76 g/mol
LogP13.26
Rot. Bonds3

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

4-(10-naphthalen-1-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[2,3-e][1]benzofuran (PubChem CID 176746316) has the molecular formula C44H26OS and a molecular weight of 602.76 g/mol. Its IUPAC name is 4-(10-naphthalen-1-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[2,3-e][1]benzofuran.

Molecular Properties

Compound Name4-(10-naphthalen-1-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[2,3-e][1]benzofuran
PubChem CID176746316
Molecular FormulaC44H26OS
Molecular Weight602.76 g/mol
Exact Mass602.17
IUPAC Name4-(10-naphthalen-1-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[2,3-e][1]benzofuran
SMILESc1ccc(-c2cc3c(o2)c(-c2c4ccccc4c(-c4cccc5ccccc45)c4ccccc24)cc2c4ccccc4sc32)cc1
InChIInChI=1S/C44H26OS/c1-2-14-28(15-3-1)39-26-38-43(45-39)37(25-36-30-18-10-11-24-40(30)46-44(36)38)42-34-21-8-6-19-32(34)41(33-20-7-9-22-35(33)42)31-23-12-16-27-13-4-5-17-29(27)31/h1-26H
InChIKeyMYHSGZBQTVNIRF-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-2-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[2,3-e][1]benzofuran
CID 176744236
4-(10-dibenzothiophen-1-ylanthracen-9-yl)-2-phenyl-[1]benzofuro[4,5-b][1]benzofuran
CID 176745848
4-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzothiole
CID 122426136
5-[7-(10-naphthalen-1-ylanthracen-9-yl)dibenzothiophen-3-yl]naphtho[1,2-b][1]benzothiole
CID 122426213
8-(10-naphthalen-1-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[2,3-f][1]benzofuran
CID 176744230
3-(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-undecaen-16-yl)-7-(10-naphthalen-1-ylanthracen-9-yl)dibenzofuran
CID 130186562
16-[4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]-24-oxa-3-thiahexacyclo[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 130185744
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
2-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaene
CID 122426411
4-[10-naphthalen-1-yl-9-(3-phenylphenyl)anthracen-1-yl]dibenzothiophene
CID 58323031
2-(10-naphthalen-1-ylanthracen-9-yl)-[1]benzothiolo[2,3-g][1]benzofuran
CID 176744318
5-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzothiole
CID 122425735

Frequently Asked Questions

What is the IUPAC name of 4-(10-naphthalen-1-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[2,3-e][1]benzofuran?
The IUPAC name of 4-(10-naphthalen-1-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[2,3-e][1]benzofuran (CID 176746316) is 4-(10-naphthalen-1-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[2,3-e][1]benzofuran.
What is the SMILES notation for 4-(10-naphthalen-1-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[2,3-e][1]benzofuran?
The canonical SMILES for 4-(10-naphthalen-1-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[2,3-e][1]benzofuran is c1ccc(-c2cc3c(o2)c(-c2c4ccccc4c(-c4cccc5ccccc45)c4ccccc24)cc2c4ccccc4sc32)cc1.
What is the InChIKey of 4-(10-naphthalen-1-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[2,3-e][1]benzofuran?
The InChIKey is MYHSGZBQTVNIRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26OS/c1-2-14-28(15-3-1)39-26-38-43(45-39)37(25-36-30-18-10-11-24-40(30)46-44(36)38)42-34-21-8-6-19-32(34)41(33-20-7-9-22-35(33)42)31-23-12-16-27-13-4-5-17-29(27)31/h1-26H.
What are the key properties of 4-(10-naphthalen-1-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[2,3-e][1]benzofuran?
4-(10-naphthalen-1-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-1-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[2,3-e][1]benzofuran is sourced from PubChem (CID 176746316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).