4-[3-phenyl-5-(7-phenylnaphthalen-2-yl)phenyl]naphtho[1,2-b][1]benzothiole

C44H28S — CID 170411136

IUPAC4-[3-phenyl-5-(7-phenylnaphthalen-2-yl)phenyl]naphtho[1,2-b][1]benzothiole
SMILESc1ccc(-c2cc(-c3ccc4ccc(-c5ccccc5)cc4c3)cc(-c3cccc4c3ccc3c5ccccc5sc43)c2)cc1
InChIInChI=1S/C44H28S/c1-3-10-29(11-4-1)32-20-18-31-19-21-33(25-34(31)24-32)36-26-35(30-12-5-2-6-13-30)27-37(28-36)38-15-9-16-41-39(38)22-23-42-40-14-7-8-17-43(40)45-44(41)42/h1-28H
InChIKeyNIOVXURWDHEHLC-UHFFFAOYSA-N
MW588.78 g/mol
LogP13.03
Rot. Bonds4

About 4-[3-phenyl-5-(7-phenylnaphthalen-2-yl)phenyl]naphtho[1,2-b][1]benzothiole

4-[3-phenyl-5-(7-phenylnaphthalen-2-yl)phenyl]naphtho[1,2-b][1]benzothiole (PubChem CID 170411136) has the molecular formula C44H28S and a molecular weight of 588.78 g/mol. Its IUPAC name is 4-[3-phenyl-5-(7-phenylnaphthalen-2-yl)phenyl]naphtho[1,2-b][1]benzothiole.

Molecular Properties

Compound Name4-[3-phenyl-5-(7-phenylnaphthalen-2-yl)phenyl]naphtho[1,2-b][1]benzothiole
PubChem CID170411136
Molecular FormulaC44H28S
Molecular Weight588.78 g/mol
Exact Mass588.19
IUPAC Name4-[3-phenyl-5-(7-phenylnaphthalen-2-yl)phenyl]naphtho[1,2-b][1]benzothiole
SMILESc1ccc(-c2cc(-c3ccc4ccc(-c5ccccc5)cc4c3)cc(-c3cccc4c3ccc3c5ccccc5sc43)c2)cc1
InChIInChI=1S/C44H28S/c1-3-10-29(11-4-1)32-20-18-31-19-21-33(25-34(31)24-32)36-26-35(30-12-5-2-6-13-30)27-37(28-36)38-15-9-16-41-39(38)22-23-42-40-14-7-8-17-43(40)45-44(41)42/h1-28H
InChIKeyNIOVXURWDHEHLC-UHFFFAOYSA-N
XLogP13.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.78
LogP ≤ 513.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-dibenzothiophen-4-yl-4-[4-(7-phenylnaphthalen-2-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 139441660
4-[4-(3,5-diphenylphenyl)naphthalen-1-yl]dibenzothiophene
CID 59133620
4-dibenzothiophen-4-yl-N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(3-naphthalen-2-yl-5-phenylphenyl)phenyl]aniline
CID 70808692
4-(3-dibenzothiophen-4-yl-5-naphthalen-2-ylphenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 171584973
10-(3-phenanthren-2-yl-5-phenylphenyl)naphtho[2,3-b][1]benzothiole
CID 171747412
2-dibenzothiophen-4-yl-4-naphthalen-2-yl-6-(3-phenylphenyl)-1,3,5-triazine
CID 177119517
2-dibenzothiophen-4-yl-4-(4-naphthalen-2-ylphenyl)-6-[4-(7-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine
CID 139441659
2-dibenzothiophen-4-yl-4-(3-phenylphenyl)-6-[6-(4-phenylphenyl)naphthalen-2-yl]-1,3,5-triazine
CID 139442031
4-(3-bromo-5-phenylphenyl)dibenzothiophene
CID 142380549
2-dibenzothiophen-4-yl-4-(3-naphthalen-2-ylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 139441895
4-(3-dibenzothiophen-4-yl-5-naphthalen-2-ylphenyl)-2-naphthalen-2-yl-6-phenylpyrimidine
CID 171582844
2-(3-dibenzothiophen-4-yl-5-naphthalen-2-ylphenyl)-4,6-bis(2-phenylphenyl)-1,3,5-triazine
CID 164942411

Frequently Asked Questions

What is the IUPAC name of 4-[3-phenyl-5-(7-phenylnaphthalen-2-yl)phenyl]naphtho[1,2-b][1]benzothiole?
The IUPAC name of 4-[3-phenyl-5-(7-phenylnaphthalen-2-yl)phenyl]naphtho[1,2-b][1]benzothiole (CID 170411136) is 4-[3-phenyl-5-(7-phenylnaphthalen-2-yl)phenyl]naphtho[1,2-b][1]benzothiole.
What is the SMILES notation for 4-[3-phenyl-5-(7-phenylnaphthalen-2-yl)phenyl]naphtho[1,2-b][1]benzothiole?
The canonical SMILES for 4-[3-phenyl-5-(7-phenylnaphthalen-2-yl)phenyl]naphtho[1,2-b][1]benzothiole is c1ccc(-c2cc(-c3ccc4ccc(-c5ccccc5)cc4c3)cc(-c3cccc4c3ccc3c5ccccc5sc43)c2)cc1.
What is the InChIKey of 4-[3-phenyl-5-(7-phenylnaphthalen-2-yl)phenyl]naphtho[1,2-b][1]benzothiole?
The InChIKey is NIOVXURWDHEHLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28S/c1-3-10-29(11-4-1)32-20-18-31-19-21-33(25-34(31)24-32)36-26-35(30-12-5-2-6-13-30)27-37(28-36)38-15-9-16-41-39(38)22-23-42-40-14-7-8-17-43(40)45-44(41)42/h1-28H.
What are the key properties of 4-[3-phenyl-5-(7-phenylnaphthalen-2-yl)phenyl]naphtho[1,2-b][1]benzothiole?
4-[3-phenyl-5-(7-phenylnaphthalen-2-yl)phenyl]naphtho[1,2-b][1]benzothiole has a molecular weight of 588.78 g/mol, XLogP of 13.03, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-phenyl-5-(7-phenylnaphthalen-2-yl)phenyl]naphtho[1,2-b][1]benzothiole is sourced from PubChem (CID 170411136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).