2-[5-[2-(N-dibenzothiophen-2-yl-3-phenylanilino)naphthalen-1-yl]-2-methylphenyl]benzenethiol

C47H33NS2 — CID 156522814

IUPAC2-[5-[2-(N-dibenzothiophen-2-yl-3-phenylanilino)naphthalen-1-yl]-2-methylphenyl]benzenethiol
SMILESCc1ccc(-c2c(N(c3cccc(-c4ccccc4)c3)c3ccc4sc5ccccc5c4c3)ccc3ccccc23)cc1-c1ccccc1S
InChIInChI=1S/C47H33NS2/c1-31-22-23-35(29-41(31)39-18-7-9-20-44(39)49)47-38-17-6-5-14-33(38)24-26-43(47)48(36-16-11-15-34(28-36)32-12-3-2-4-13-32)37-25-27-46-42(30-37)40-19-8-10-21-45(40)50-46/h2-30,49H,1H3
InChIKeyNRAWRHRGJKTHOU-UHFFFAOYSA-N
MW675.92 g/mol
LogP14.28
Rot. Bonds6

About 2-[5-[2-(N-dibenzothiophen-2-yl-3-phenylanilino)naphthalen-1-yl]-2-methylphenyl]benzenethiol

2-[5-[2-(N-dibenzothiophen-2-yl-3-phenylanilino)naphthalen-1-yl]-2-methylphenyl]benzenethiol (PubChem CID 156522814) has the molecular formula C47H33NS2 and a molecular weight of 675.92 g/mol. Its IUPAC name is 2-[5-[2-(N-dibenzothiophen-2-yl-3-phenylanilino)naphthalen-1-yl]-2-methylphenyl]benzenethiol.

Molecular Properties

Compound Name2-[5-[2-(N-dibenzothiophen-2-yl-3-phenylanilino)naphthalen-1-yl]-2-methylphenyl]benzenethiol
PubChem CID156522814
Molecular FormulaC47H33NS2
Molecular Weight675.92 g/mol
Exact Mass675.21
IUPAC Name2-[5-[2-(N-dibenzothiophen-2-yl-3-phenylanilino)naphthalen-1-yl]-2-methylphenyl]benzenethiol
SMILESCc1ccc(-c2c(N(c3cccc(-c4ccccc4)c3)c3ccc4sc5ccccc5c4c3)ccc3ccccc23)cc1-c1ccccc1S
InChIInChI=1S/C47H33NS2/c1-31-22-23-35(29-41(31)39-18-7-9-20-44(39)49)47-38-17-6-5-14-33(38)24-26-43(47)48(36-16-11-15-34(28-36)32-12-3-2-4-13-32)37-25-27-46-42(30-37)40-19-8-10-21-45(40)50-46/h2-30,49H,1H3
InChIKeyNRAWRHRGJKTHOU-UHFFFAOYSA-N
XLogP14.28
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.92
LogP ≤ 514.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-dibenzothiophen-2-yl-N-naphthalen-1-yl-N-(4-phenylphenyl)naphthalen-2-amine
CID 156522856
N-(1-dibenzothiophen-2-ylnaphthalen-2-yl)-9,9-dimethyl-N-(4-phenylphenyl)fluoren-3-amine
CID 156522503
N-(1-dibenzothiophen-2-ylnaphthalen-2-yl)-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 156522863
N-(1-dibenzothiophen-2-ylnaphthalen-2-yl)-N-[4-(9,9-dimethylfluoren-2-yl)phenyl]dibenzothiophen-2-amine
CID 156522425
N-[4-[4-[4-[4-(N-phenylanilino)phenyl]phenyl]phenyl]phenyl]-N-(1-phenylnaphthalen-2-yl)dibenzothiophen-3-amine
CID 177098573
N-(3-dibenzothiophen-2-ylphenyl)-N-(2-naphthalen-1-ylphenyl)dibenzothiophen-2-amine
CID 168767052
N-(4-dibenzothiophen-2-ylphenyl)-N-(3-naphthalen-2-ylphenyl)-2-[2-(2-phenylphenyl)phenyl]aniline
CID 172501643
4-N-(9-methyldibenzothiophen-3-yl)-1-N-phenyl-4-N-(1-phenylnaphthalen-2-yl)-1-N-(4-phenylphenyl)benzene-1,4-diamine
CID 177098553
N-(4-dibenzothiophen-2-ylphenyl)-N-phenylnaphthalen-1-amine
CID 118405930
N-(4-dibenzothiophen-2-ylphenyl)-N-[3-(3-naphthalen-1-ylphenyl)phenyl]-3-phenylaniline
CID 168846083
N-(4-benzo[c]phenanthren-2-ylphenyl)-N-(3-phenylphenyl)dibenzothiophen-2-amine
CID 167182893
N-[3-(5-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 177100484

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(N-dibenzothiophen-2-yl-3-phenylanilino)naphthalen-1-yl]-2-methylphenyl]benzenethiol?
The IUPAC name of 2-[5-[2-(N-dibenzothiophen-2-yl-3-phenylanilino)naphthalen-1-yl]-2-methylphenyl]benzenethiol (CID 156522814) is 2-[5-[2-(N-dibenzothiophen-2-yl-3-phenylanilino)naphthalen-1-yl]-2-methylphenyl]benzenethiol.
What is the SMILES notation for 2-[5-[2-(N-dibenzothiophen-2-yl-3-phenylanilino)naphthalen-1-yl]-2-methylphenyl]benzenethiol?
The canonical SMILES for 2-[5-[2-(N-dibenzothiophen-2-yl-3-phenylanilino)naphthalen-1-yl]-2-methylphenyl]benzenethiol is Cc1ccc(-c2c(N(c3cccc(-c4ccccc4)c3)c3ccc4sc5ccccc5c4c3)ccc3ccccc23)cc1-c1ccccc1S.
What is the InChIKey of 2-[5-[2-(N-dibenzothiophen-2-yl-3-phenylanilino)naphthalen-1-yl]-2-methylphenyl]benzenethiol?
The InChIKey is NRAWRHRGJKTHOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H33NS2/c1-31-22-23-35(29-41(31)39-18-7-9-20-44(39)49)47-38-17-6-5-14-33(38)24-26-43(47)48(36-16-11-15-34(28-36)32-12-3-2-4-13-32)37-25-27-46-42(30-37)40-19-8-10-21-45(40)50-46/h2-30,49H,1H3.
What are the key properties of 2-[5-[2-(N-dibenzothiophen-2-yl-3-phenylanilino)naphthalen-1-yl]-2-methylphenyl]benzenethiol?
2-[5-[2-(N-dibenzothiophen-2-yl-3-phenylanilino)naphthalen-1-yl]-2-methylphenyl]benzenethiol has a molecular weight of 675.92 g/mol, XLogP of 14.28, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(N-dibenzothiophen-2-yl-3-phenylanilino)naphthalen-1-yl]-2-methylphenyl]benzenethiol is sourced from PubChem (CID 156522814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).