4-(10-phenylanthracen-9-yl)-[1]benzothiolo[3,2-f][1]benzothiole

C34H20S2 — CID 176743888

IUPAC4-(10-phenylanthracen-9-yl)-[1]benzothiolo[3,2-f][1]benzothiole
SMILESc1ccc(-c2c3ccccc3c(-c3c4ccsc4cc4sc5ccccc5c34)c3ccccc23)cc1
InChIInChI=1S/C34H20S2/c1-2-10-21(11-3-1)31-22-12-4-6-14-24(22)32(25-15-7-5-13-23(25)31)34-27-18-19-35-29(27)20-30-33(34)26-16-8-9-17-28(26)36-30/h1-20H
InChIKeyORZHASFINGZTBP-UHFFFAOYSA-N
MW492.67 g/mol
LogP10.91
Rot. Bonds2

About 4-(10-phenylanthracen-9-yl)-[1]benzothiolo[3,2-f][1]benzothiole

4-(10-phenylanthracen-9-yl)-[1]benzothiolo[3,2-f][1]benzothiole (PubChem CID 176743888) has the molecular formula C34H20S2 and a molecular weight of 492.67 g/mol. Its IUPAC name is 4-(10-phenylanthracen-9-yl)-[1]benzothiolo[3,2-f][1]benzothiole.

Molecular Properties

Compound Name4-(10-phenylanthracen-9-yl)-[1]benzothiolo[3,2-f][1]benzothiole
PubChem CID176743888
Molecular FormulaC34H20S2
Molecular Weight492.67 g/mol
Exact Mass492.10
IUPAC Name4-(10-phenylanthracen-9-yl)-[1]benzothiolo[3,2-f][1]benzothiole
SMILESc1ccc(-c2c3ccccc3c(-c3c4ccsc4cc4sc5ccccc5c34)c3ccccc23)cc1
InChIInChI=1S/C34H20S2/c1-2-10-21(11-3-1)31-22-12-4-6-14-24(22)32(25-15-7-5-13-23(25)31)34-27-18-19-35-29(27)20-30-33(34)26-16-8-9-17-28(26)36-30/h1-20H
InChIKeyORZHASFINGZTBP-UHFFFAOYSA-N
XLogP10.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.67
LogP ≤ 510.91
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

3,14-diphenyl-7,11,18,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,5,8,13(21),14,16,19-nonaene
CID 155784524
5-[10-(4-phenylphenyl)anthracen-9-yl]naphtho[2,1-b][1]benzothiole
CID 122426465
4-(10-naphthalen-1-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[3,2-f][1]benzothiole
CID 174255511
1-phenyl-2-[10-(4-phenylphenyl)anthracen-9-yl]dibenzothiophene
CID 174292374
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
7-(10-phenylanthracen-9-yl)-[1]benzothiolo[6,5-b][1]benzothiole
CID 176744739
6-[3-(10-phenylanthracen-9-yl)phenyl]-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 122426392
2-(7-dibenzothiophen-2-yl-9,10-diphenylanthracen-2-yl)dibenzothiophene
CID 59745938
6-(10-phenylanthracen-9-yl)-9,17-dithiahexacyclo[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 130212924
3-[10-(10-dibenzothiophen-3-ylanthracen-9-yl)anthracen-9-yl]dibenzothiophene
CID 89273646
5-(10-phenylanthracen-9-yl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene
CID 122426117
1-(10-phenylanthracen-9-yl)-[1]benzothiolo[2,3-b][1]benzothiole
CID 166872383

Frequently Asked Questions

What is the IUPAC name of 4-(10-phenylanthracen-9-yl)-[1]benzothiolo[3,2-f][1]benzothiole?
The IUPAC name of 4-(10-phenylanthracen-9-yl)-[1]benzothiolo[3,2-f][1]benzothiole (CID 176743888) is 4-(10-phenylanthracen-9-yl)-[1]benzothiolo[3,2-f][1]benzothiole.
What is the SMILES notation for 4-(10-phenylanthracen-9-yl)-[1]benzothiolo[3,2-f][1]benzothiole?
The canonical SMILES for 4-(10-phenylanthracen-9-yl)-[1]benzothiolo[3,2-f][1]benzothiole is c1ccc(-c2c3ccccc3c(-c3c4ccsc4cc4sc5ccccc5c34)c3ccccc23)cc1.
What is the InChIKey of 4-(10-phenylanthracen-9-yl)-[1]benzothiolo[3,2-f][1]benzothiole?
The InChIKey is ORZHASFINGZTBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H20S2/c1-2-10-21(11-3-1)31-22-12-4-6-14-24(22)32(25-15-7-5-13-23(25)31)34-27-18-19-35-29(27)20-30-33(34)26-16-8-9-17-28(26)36-30/h1-20H.
What are the key properties of 4-(10-phenylanthracen-9-yl)-[1]benzothiolo[3,2-f][1]benzothiole?
4-(10-phenylanthracen-9-yl)-[1]benzothiolo[3,2-f][1]benzothiole has a molecular weight of 492.67 g/mol, XLogP of 10.91, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(10-phenylanthracen-9-yl)-[1]benzothiolo[3,2-f][1]benzothiole is sourced from PubChem (CID 176743888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).