5-(10-naphthalen-2-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[2,3-e][1]benzothiole

C44H26S2 — CID 176742695

IUPAC5-(10-naphthalen-2-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[2,3-e][1]benzothiole
SMILESc1ccc(-c2cc3c(cc(-c4c5ccccc5c(-c5ccc6ccccc6c5)c5ccccc45)c4c5ccccc5sc34)s2)cc1
InChIInChI=1S/C44H26S2/c1-2-13-28(14-3-1)39-25-36-40(45-39)26-37(43-35-20-10-11-21-38(35)46-44(36)43)42-33-18-8-6-16-31(33)41(32-17-7-9-19-34(32)42)30-23-22-27-12-4-5-15-29(27)24-30/h1-26H
InChIKeyNJUXOQCJYRVWNJ-UHFFFAOYSA-N
MW618.83 g/mol
LogP13.73
Rot. Bonds3

About 5-(10-naphthalen-2-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[2,3-e][1]benzothiole

5-(10-naphthalen-2-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[2,3-e][1]benzothiole (PubChem CID 176742695) has the molecular formula C44H26S2 and a molecular weight of 618.83 g/mol. Its IUPAC name is 5-(10-naphthalen-2-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[2,3-e][1]benzothiole.

Molecular Properties

Compound Name5-(10-naphthalen-2-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[2,3-e][1]benzothiole
PubChem CID176742695
Molecular FormulaC44H26S2
Molecular Weight618.83 g/mol
Exact Mass618.15
IUPAC Name5-(10-naphthalen-2-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[2,3-e][1]benzothiole
SMILESc1ccc(-c2cc3c(cc(-c4c5ccccc5c(-c5ccc6ccccc6c5)c5ccccc45)c4c5ccccc5sc34)s2)cc1
InChIInChI=1S/C44H26S2/c1-2-13-28(14-3-1)39-25-36-40(45-39)26-37(43-35-20-10-11-21-38(35)46-44(36)43)42-33-18-8-6-16-31(33)41(32-17-7-9-19-34(32)42)30-23-22-27-12-4-5-15-29(27)24-30/h1-26H
InChIKeyNJUXOQCJYRVWNJ-UHFFFAOYSA-N
XLogP13.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.83
LogP ≤ 513.73
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-naphthalen-2-yl-5-(10-naphthalen-2-ylanthracen-9-yl)-1-phenyl-[1]benzothiolo[3,2-e][1]benzothiole
CID 176745912
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
18-[3-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]phenyl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;18-[3-(10-phenylanthracen-9-yl)phenyl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 159007418
1-[4-[10-(6-deuterionaphthalen-2-yl)anthracen-9-yl]phenyl]-4-phenyldibenzothiophene
CID 171449465
5-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzothiole
CID 122425735
18-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 118503594
12-[10-(4-phenylphenyl)anthracen-9-yl]-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene
CID 122426977
1-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzothiole
CID 176777531
1-[10-(6-deuterionaphthalen-2-yl)anthracen-9-yl]dibenzothiophene
CID 171449181
9-[10-(2-phenyl-[1]benzothiolo[4,5-b][1]benzothiol-6-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran
CID 174266074
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

Frequently Asked Questions

What is the IUPAC name of 5-(10-naphthalen-2-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[2,3-e][1]benzothiole?
The IUPAC name of 5-(10-naphthalen-2-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[2,3-e][1]benzothiole (CID 176742695) is 5-(10-naphthalen-2-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[2,3-e][1]benzothiole.
What is the SMILES notation for 5-(10-naphthalen-2-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[2,3-e][1]benzothiole?
The canonical SMILES for 5-(10-naphthalen-2-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[2,3-e][1]benzothiole is c1ccc(-c2cc3c(cc(-c4c5ccccc5c(-c5ccc6ccccc6c5)c5ccccc45)c4c5ccccc5sc34)s2)cc1.
What is the InChIKey of 5-(10-naphthalen-2-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[2,3-e][1]benzothiole?
The InChIKey is NJUXOQCJYRVWNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26S2/c1-2-13-28(14-3-1)39-25-36-40(45-39)26-37(43-35-20-10-11-21-38(35)46-44(36)43)42-33-18-8-6-16-31(33)41(32-17-7-9-19-34(32)42)30-23-22-27-12-4-5-15-29(27)24-30/h1-26H.
What are the key properties of 5-(10-naphthalen-2-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[2,3-e][1]benzothiole?
5-(10-naphthalen-2-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[2,3-e][1]benzothiole has a molecular weight of 618.83 g/mol, XLogP of 13.73, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(10-naphthalen-2-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[2,3-e][1]benzothiole is sourced from PubChem (CID 176742695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).