10-(3-phenanthren-2-yl-5-phenylphenyl)naphtho[2,3-b][1]benzothiole

C42H26S — CID 171747412

IUPAC10-(3-phenanthren-2-yl-5-phenylphenyl)naphtho[2,3-b][1]benzothiole
SMILESc1ccc(-c2cc(-c3ccc4c(ccc5ccccc54)c3)cc(-c3cccc4cc5sc6ccccc6c5cc34)c2)cc1
InChIInChI=1S/C42H26S/c1-2-9-27(10-3-1)32-22-33(29-19-20-37-31(21-29)18-17-28-11-4-5-13-35(28)37)24-34(23-32)36-15-8-12-30-25-42-40(26-39(30)36)38-14-6-7-16-41(38)43-42/h1-26H
InChIKeyUPDSRLCSRYSIJN-UHFFFAOYSA-N
MW562.74 g/mol
LogP12.52
Rot. Bonds3

About 10-(3-phenanthren-2-yl-5-phenylphenyl)naphtho[2,3-b][1]benzothiole

10-(3-phenanthren-2-yl-5-phenylphenyl)naphtho[2,3-b][1]benzothiole (PubChem CID 171747412) has the molecular formula C42H26S and a molecular weight of 562.74 g/mol. Its IUPAC name is 10-(3-phenanthren-2-yl-5-phenylphenyl)naphtho[2,3-b][1]benzothiole.

Molecular Properties

Compound Name10-(3-phenanthren-2-yl-5-phenylphenyl)naphtho[2,3-b][1]benzothiole
PubChem CID171747412
Molecular FormulaC42H26S
Molecular Weight562.74 g/mol
Exact Mass562.18
IUPAC Name10-(3-phenanthren-2-yl-5-phenylphenyl)naphtho[2,3-b][1]benzothiole
SMILESc1ccc(-c2cc(-c3ccc4c(ccc5ccccc54)c3)cc(-c3cccc4cc5sc6ccccc6c5cc34)c2)cc1
InChIInChI=1S/C42H26S/c1-2-9-27(10-3-1)32-22-33(29-19-20-37-31(21-29)18-17-28-11-4-5-13-35(28)37)24-34(23-32)36-15-8-12-30-25-42-40(26-39(30)36)38-14-6-7-16-41(38)43-42/h1-26H
InChIKeyUPDSRLCSRYSIJN-UHFFFAOYSA-N
XLogP12.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.74
LogP ≤ 512.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 10-(3-phenanthren-2-yl-5-phenylphenyl)naphtho[2,3-b][1]benzothiole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[3-phenyl-5-(7-phenylnaphthalen-2-yl)phenyl]naphtho[1,2-b][1]benzothiole
CID 170411136
2-dibenzothiophen-3-yl-4-[3-(8-naphthalen-2-ylnaphthalen-2-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 168845077
N-(4-dibenzothiophen-3-ylphenyl)-2-(3-naphthalen-1-ylphenyl)-N-(4-phenanthren-2-ylphenyl)aniline
CID 168846088
2-(4-dibenzothiophen-3-ylnaphthalen-1-yl)-4-[3-(2-phenanthren-1-ylphenyl)phenyl]-6-(6-phenylnaphthalen-1-yl)-1,3,5-triazine
CID 172509502
3-(10-naphthalen-2-ylanthracen-9-yl)dibenzothiophene;3-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]dibenzothiophene;2-(10-phenanthren-9-ylanthracen-9-yl)dibenzothiophene;3-(10-phenylanthracen-9-yl)dibenzothiophene;2-[10-(3-phenylphenyl)anthracen-9-yl]dibenzothiophene;3-[10-(2-phenylphenyl)anthracen-9-yl]dibenzothiophene
CID 158994497
18-anthracen-9-yl-9,22-dithiahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16(21),17,19-undecaene;6-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]-10,22-dithiahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1(24),2,4(9),5,7,11,13,15(23),16,18,20-undecaene;6-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]-10,16-dithiahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(24),2,4(9),5,7,11,13,15(23),17,19,21-undecaene;20-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]-9,16-dithiahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17(22),18,20-undecaene;2-phenylnaphthalene
CID 158974587
N-(4-naphthalen-1-ylphenyl)-N-[4-(6-phenylnaphthalen-1-yl)phenyl]dibenzothiophen-3-amine
CID 139355163
3-(6-phenanthren-1-yl-8-phenylnaphthalen-2-yl)-15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene
CID 171057124
2-naphthalen-1-yl-7-(4-phenylphenyl)phenanthrene
CID 59638748
2-naphthalen-1-yl-4-naphtho[3,2-b][1]benzothiol-8-yl-6-phenyl-1,3,5-triazine;2-naphthalen-1-yl-4-naphtho[7,6-b][1]benzothiol-7-yl-6-phenyl-1,3,5-triazine;2-naphthalen-2-yl-4-naphtho[2,3-b][1]benzothiol-9-yl-6-phenyl-1,3,5-triazine;2-naphthalen-2-yl-4-naphtho[6,7-b][1]benzothiol-10-yl-6-phenyl-1,3,5-triazine;2-naphtho[7,6-b][1]benzothiol-7-yl-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 159558563
9-(3-fluoranthen-2-ylphenyl)naphtho[2,3-b][1]benzothiole
CID 130295327
4-(3-dibenzothiophen-2-yl-5-naphthalen-1-ylphenyl)-6-(3,5-diphenylphenyl)-2-phenylpyrimidine
CID 171584318

Frequently Asked Questions

What is the IUPAC name of 10-(3-phenanthren-2-yl-5-phenylphenyl)naphtho[2,3-b][1]benzothiole?
The IUPAC name of 10-(3-phenanthren-2-yl-5-phenylphenyl)naphtho[2,3-b][1]benzothiole (CID 171747412) is 10-(3-phenanthren-2-yl-5-phenylphenyl)naphtho[2,3-b][1]benzothiole.
What is the SMILES notation for 10-(3-phenanthren-2-yl-5-phenylphenyl)naphtho[2,3-b][1]benzothiole?
The canonical SMILES for 10-(3-phenanthren-2-yl-5-phenylphenyl)naphtho[2,3-b][1]benzothiole is c1ccc(-c2cc(-c3ccc4c(ccc5ccccc54)c3)cc(-c3cccc4cc5sc6ccccc6c5cc34)c2)cc1.
What is the InChIKey of 10-(3-phenanthren-2-yl-5-phenylphenyl)naphtho[2,3-b][1]benzothiole?
The InChIKey is UPDSRLCSRYSIJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26S/c1-2-9-27(10-3-1)32-22-33(29-19-20-37-31(21-29)18-17-28-11-4-5-13-35(28)37)24-34(23-32)36-15-8-12-30-25-42-40(26-39(30)36)38-14-6-7-16-41(38)43-42/h1-26H.
What are the key properties of 10-(3-phenanthren-2-yl-5-phenylphenyl)naphtho[2,3-b][1]benzothiole?
10-(3-phenanthren-2-yl-5-phenylphenyl)naphtho[2,3-b][1]benzothiole has a molecular weight of 562.74 g/mol, XLogP of 12.52, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(3-phenanthren-2-yl-5-phenylphenyl)naphtho[2,3-b][1]benzothiole is sourced from PubChem (CID 171747412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).