1-(2-phenylanthracen-1-yl)naphtho[1,2-g][1]benzothiole

C36H22S — CID 166544905

IUPAC1-(2-phenylanthracen-1-yl)naphtho[1,2-g][1]benzothiole
SMILESc1ccc(-c2ccc3cc4ccccc4cc3c2-c2csc3c2ccc2c4ccccc4ccc23)cc1
InChIInChI=1S/C36H22S/c1-2-8-23(9-3-1)29-16-15-27-20-25-11-4-5-12-26(25)21-33(27)35(29)34-22-37-36-31-17-14-24-10-6-7-13-28(24)30(31)18-19-32(34)36/h1-22H
InChIKeyAKPLAGAQGLAVIC-UHFFFAOYSA-N
MW486.64 g/mol
LogP10.85
Rot. Bonds2

About 1-(2-phenylanthracen-1-yl)naphtho[1,2-g][1]benzothiole

1-(2-phenylanthracen-1-yl)naphtho[1,2-g][1]benzothiole (PubChem CID 166544905) has the molecular formula C36H22S and a molecular weight of 486.64 g/mol. Its IUPAC name is 1-(2-phenylanthracen-1-yl)naphtho[1,2-g][1]benzothiole.

Molecular Properties

Compound Name1-(2-phenylanthracen-1-yl)naphtho[1,2-g][1]benzothiole
PubChem CID166544905
Molecular FormulaC36H22S
Molecular Weight486.64 g/mol
Exact Mass486.14
IUPAC Name1-(2-phenylanthracen-1-yl)naphtho[1,2-g][1]benzothiole
SMILESc1ccc(-c2ccc3cc4ccccc4cc3c2-c2csc3c2ccc2c4ccccc4ccc23)cc1
InChIInChI=1S/C36H22S/c1-2-8-23(9-3-1)29-16-15-27-20-25-11-4-5-12-26(25)21-33(27)35(29)34-22-37-36-31-17-14-24-10-6-7-13-28(24)30(31)18-19-32(34)36/h1-22H
InChIKeyAKPLAGAQGLAVIC-UHFFFAOYSA-N
XLogP10.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.64
LogP ≤ 510.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

12-(2-phenylanthracen-1-yl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene
CID 166544888
1-(2-phenylanthracen-1-yl)triphenylene
CID 166545008
1,2-diphenylpentacene
CID 22247158
1,2-diphenylbenzene;bis(1,2-diphenylnaphthalene);2,3-diphenylnaphthalene;1,2-diphenylphenanthrene;9,10-diphenylphenanthrene
CID 157199364
2-(2-naphthalen-1-ylphenyl)-1-(2-phenylnaphthalen-1-yl)chrysene
CID 166134021
2-phenylanthracen-1-ol
CID 54315343
9-(6,7-diphenylnaphthalen-2-yl)-10-phenanthren-2-ylanthracene
CID 91535853
1,2-diphenylnaphthalene
CID 11208267
2-phenyl-1-(2-phenylphenanthren-1-yl)sulfanylphenanthrene
CID 152627855
9-phenanthren-1-yl-10-(4-phenylnaphthalen-1-yl)anthracene
CID 58194514
4-benzo[a]anthracen-11-yl-11-(11-benzo[a]anthracen-11-ylbenzo[a]anthracen-4-yl)benzo[a]anthracene;4-naphthalen-1-yl-11-[4-[4-(4-naphthalen-1-ylbenzo[a]anthracen-11-yl)benzo[a]anthracen-11-yl]benzo[a]anthracen-11-yl]benzo[a]anthracene;4-phenyl-11-[4-[4-(4-phenylbenzo[a]anthracen-11-yl)benzo[a]anthracen-11-yl]benzo[a]anthracen-11-yl]benzo[a]anthracene
CID 159785765
4-(10-phenylanthracen-9-yl)benzo[a]anthracene
CID 59412708

Frequently Asked Questions

What is the IUPAC name of 1-(2-phenylanthracen-1-yl)naphtho[1,2-g][1]benzothiole?
The IUPAC name of 1-(2-phenylanthracen-1-yl)naphtho[1,2-g][1]benzothiole (CID 166544905) is 1-(2-phenylanthracen-1-yl)naphtho[1,2-g][1]benzothiole.
What is the SMILES notation for 1-(2-phenylanthracen-1-yl)naphtho[1,2-g][1]benzothiole?
The canonical SMILES for 1-(2-phenylanthracen-1-yl)naphtho[1,2-g][1]benzothiole is c1ccc(-c2ccc3cc4ccccc4cc3c2-c2csc3c2ccc2c4ccccc4ccc23)cc1.
What is the InChIKey of 1-(2-phenylanthracen-1-yl)naphtho[1,2-g][1]benzothiole?
The InChIKey is AKPLAGAQGLAVIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22S/c1-2-8-23(9-3-1)29-16-15-27-20-25-11-4-5-12-26(25)21-33(27)35(29)34-22-37-36-31-17-14-24-10-6-7-13-28(24)30(31)18-19-32(34)36/h1-22H.
What are the key properties of 1-(2-phenylanthracen-1-yl)naphtho[1,2-g][1]benzothiole?
1-(2-phenylanthracen-1-yl)naphtho[1,2-g][1]benzothiole has a molecular weight of 486.64 g/mol, XLogP of 10.85, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenylanthracen-1-yl)naphtho[1,2-g][1]benzothiole is sourced from PubChem (CID 166544905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).