6-(10-naphthalen-1-ylanthracen-9-yl)-2,3-diphenyl-[1]benzothiolo[7,6-b][1]benzothiole

C50H30S2 — CID 176745068

IUPAC6-(10-naphthalen-1-ylanthracen-9-yl)-2,3-diphenyl-[1]benzothiolo[7,6-b][1]benzothiole
SMILESc1ccc(-c2sc3c(ccc4c3sc3cccc(-c5c6ccccc6c(-c6cccc7ccccc67)c6ccccc56)c34)c2-c2ccccc2)cc1
InChIInChI=1S/C50H30S2/c1-3-16-32(17-4-1)44-41-29-30-42-47-40(27-14-28-43(47)51-49(42)50(41)52-48(44)33-18-5-2-6-19-33)46-38-24-11-9-22-36(38)45(37-23-10-12-25-39(37)46)35-26-13-20-31-15-7-8-21-34(31)35/h1-30H
InChIKeyRHYWASZAWCMUJJ-UHFFFAOYSA-N
MW694.92 g/mol
LogP15.40
Rot. Bonds4

About 6-(10-naphthalen-1-ylanthracen-9-yl)-2,3-diphenyl-[1]benzothiolo[7,6-b][1]benzothiole

6-(10-naphthalen-1-ylanthracen-9-yl)-2,3-diphenyl-[1]benzothiolo[7,6-b][1]benzothiole (PubChem CID 176745068) has the molecular formula C50H30S2 and a molecular weight of 694.92 g/mol. Its IUPAC name is 6-(10-naphthalen-1-ylanthracen-9-yl)-2,3-diphenyl-[1]benzothiolo[7,6-b][1]benzothiole.

Molecular Properties

Compound Name6-(10-naphthalen-1-ylanthracen-9-yl)-2,3-diphenyl-[1]benzothiolo[7,6-b][1]benzothiole
PubChem CID176745068
Molecular FormulaC50H30S2
Molecular Weight694.92 g/mol
Exact Mass694.18
IUPAC Name6-(10-naphthalen-1-ylanthracen-9-yl)-2,3-diphenyl-[1]benzothiolo[7,6-b][1]benzothiole
SMILESc1ccc(-c2sc3c(ccc4c3sc3cccc(-c5c6ccccc6c(-c6cccc7ccccc67)c6ccccc56)c34)c2-c2ccccc2)cc1
InChIInChI=1S/C50H30S2/c1-3-16-32(17-4-1)44-41-29-30-42-47-40(27-14-28-43(47)51-49(42)50(41)52-48(44)33-18-5-2-6-19-33)46-38-24-11-9-22-36(38)45(37-23-10-12-25-39(37)46)35-26-13-20-31-15-7-8-21-34(31)35/h1-30H
InChIKeyRHYWASZAWCMUJJ-UHFFFAOYSA-N
XLogP15.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.92
LogP ≤ 515.40
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

8-(10-naphthalen-1-ylanthracen-9-yl)-2,3-diphenyl-[1]benzothiolo[2,3-g][1]benzothiole
CID 176744379
1-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]-6-(10-phenylanthracen-9-yl)dibenzothiophene
CID 166706115
6-(10-naphthalen-1-ylanthracen-9-yl)-[1]benzothiolo[7,6-b][1]benzothiole
CID 176744116
7-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]naphtho[1,2-b][1]benzothiole
CID 164972796
4-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzothiole
CID 122426136
1-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]naphtho[2,3-b][1]benzothiole
CID 164779526
7-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]naphtho[1,2-b][1]benzothiole
CID 164972797
1-(2-methyl-10-naphthalen-1-ylanthracen-9-yl)dibenzothiophene
CID 59195925
7-[10-[4-(2-phenanthren-9-ylphenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzothiole
CID 174273378
6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene
CID 122427284
2,5-dinaphthalen-1-yl-3,4-diphenylthiophene
CID 23626359
1-(10-naphthalen-1-ylanthracen-9-yl)dibenzothiophene;2-(10-naphthalen-1-ylanthracen-9-yl)dibenzothiophene;3-(10-naphthalen-1-ylanthracen-9-yl)dibenzothiophene;4-(10-naphthalen-1-ylanthracen-9-yl)dibenzothiophene;4-(10-naphthalen-2-ylanthracen-9-yl)dibenzothiophene;1-[10-(4-phenylphenyl)anthracen-9-yl]dibenzothiophene;2-[10-(4-phenylphenyl)anthracen-9-yl]dibenzothiophene
CID 157305682

Frequently Asked Questions

What is the IUPAC name of 6-(10-naphthalen-1-ylanthracen-9-yl)-2,3-diphenyl-[1]benzothiolo[7,6-b][1]benzothiole?
The IUPAC name of 6-(10-naphthalen-1-ylanthracen-9-yl)-2,3-diphenyl-[1]benzothiolo[7,6-b][1]benzothiole (CID 176745068) is 6-(10-naphthalen-1-ylanthracen-9-yl)-2,3-diphenyl-[1]benzothiolo[7,6-b][1]benzothiole.
What is the SMILES notation for 6-(10-naphthalen-1-ylanthracen-9-yl)-2,3-diphenyl-[1]benzothiolo[7,6-b][1]benzothiole?
The canonical SMILES for 6-(10-naphthalen-1-ylanthracen-9-yl)-2,3-diphenyl-[1]benzothiolo[7,6-b][1]benzothiole is c1ccc(-c2sc3c(ccc4c3sc3cccc(-c5c6ccccc6c(-c6cccc7ccccc67)c6ccccc56)c34)c2-c2ccccc2)cc1.
What is the InChIKey of 6-(10-naphthalen-1-ylanthracen-9-yl)-2,3-diphenyl-[1]benzothiolo[7,6-b][1]benzothiole?
The InChIKey is RHYWASZAWCMUJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30S2/c1-3-16-32(17-4-1)44-41-29-30-42-47-40(27-14-28-43(47)51-49(42)50(41)52-48(44)33-18-5-2-6-19-33)46-38-24-11-9-22-36(38)45(37-23-10-12-25-39(37)46)35-26-13-20-31-15-7-8-21-34(31)35/h1-30H.
What are the key properties of 6-(10-naphthalen-1-ylanthracen-9-yl)-2,3-diphenyl-[1]benzothiolo[7,6-b][1]benzothiole?
6-(10-naphthalen-1-ylanthracen-9-yl)-2,3-diphenyl-[1]benzothiolo[7,6-b][1]benzothiole has a molecular weight of 694.92 g/mol, XLogP of 15.40, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(10-naphthalen-1-ylanthracen-9-yl)-2,3-diphenyl-[1]benzothiolo[7,6-b][1]benzothiole is sourced from PubChem (CID 176745068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).