N-(4-dibenzothiophen-2-ylphenyl)-5-naphthalen-1-yl-N-(4-phenanthren-9-ylphenyl)-2-phenylaniline

C60H39NS — CID 167235077

IUPACN-(4-dibenzothiophen-2-ylphenyl)-5-naphthalen-1-yl-N-(4-phenanthren-9-ylphenyl)-2-phenylaniline
SMILESc1ccc(-c2ccc(-c3cccc4ccccc34)cc2N(c2ccc(-c3ccc4sc5ccccc5c4c3)cc2)c2ccc(-c3cc4ccccc4c4ccccc34)cc2)cc1
InChIInChI=1S/C60H39NS/c1-2-13-42(14-3-1)52-35-29-46(50-23-12-17-41-15-4-6-18-49(41)50)39-58(52)61(47-31-25-40(26-32-47)44-30-36-60-57(37-44)55-22-10-11-24-59(55)62-60)48-33-27-43(28-34-48)56-38-45-16-5-7-19-51(45)53-20-8-9-21-54(53)56/h1-39H
InChIKeyZMLLGFSIFOUVGG-UHFFFAOYSA-N
MW806.05 g/mol
LogP17.65
Rot. Bonds7

About N-(4-dibenzothiophen-2-ylphenyl)-5-naphthalen-1-yl-N-(4-phenanthren-9-ylphenyl)-2-phenylaniline

N-(4-dibenzothiophen-2-ylphenyl)-5-naphthalen-1-yl-N-(4-phenanthren-9-ylphenyl)-2-phenylaniline (PubChem CID 167235077) has the molecular formula C60H39NS and a molecular weight of 806.05 g/mol. Its IUPAC name is N-(4-dibenzothiophen-2-ylphenyl)-5-naphthalen-1-yl-N-(4-phenanthren-9-ylphenyl)-2-phenylaniline.

Molecular Properties

Compound NameN-(4-dibenzothiophen-2-ylphenyl)-5-naphthalen-1-yl-N-(4-phenanthren-9-ylphenyl)-2-phenylaniline
PubChem CID167235077
Molecular FormulaC60H39NS
Molecular Weight806.05 g/mol
Exact Mass805.28
IUPAC NameN-(4-dibenzothiophen-2-ylphenyl)-5-naphthalen-1-yl-N-(4-phenanthren-9-ylphenyl)-2-phenylaniline
SMILESc1ccc(-c2ccc(-c3cccc4ccccc34)cc2N(c2ccc(-c3ccc4sc5ccccc5c4c3)cc2)c2ccc(-c3cc4ccccc4c4ccccc34)cc2)cc1
InChIInChI=1S/C60H39NS/c1-2-13-42(14-3-1)52-35-29-46(50-23-12-17-41-15-4-6-18-49(41)50)39-58(52)61(47-31-25-40(26-32-47)44-30-36-60-57(37-44)55-22-10-11-24-59(55)62-60)48-33-27-43(28-34-48)56-38-45-16-5-7-19-51(45)53-20-8-9-21-54(53)56/h1-39H
InChIKeyZMLLGFSIFOUVGG-UHFFFAOYSA-N
XLogP17.65
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.05
LogP ≤ 517.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(4-dibenzothiophen-2-ylphenyl)-5-naphthalen-1-yl-2-phenyl-N-(4-phenylphenyl)aniline
CID 167236356
N-(3-dibenzothiophen-2-ylphenyl)-5-naphthalen-1-yl-N-(4-phenanthren-2-ylphenyl)-2-phenylaniline
CID 167234295
N-(4-dibenzothiophen-2-ylphenyl)-5-naphthalen-2-yl-N-[4-(4-naphthalen-1-ylphenyl)phenyl]-2-phenylaniline
CID 167235358
N-(4-dibenzothiophen-2-ylphenyl)-5-naphthalen-2-yl-N-(4-phenanthren-9-ylphenyl)-2-phenylaniline
CID 167233880
N-(4-naphthalen-1-ylphenyl)-5-phenanthren-9-yl-N-(4-phenanthren-9-ylphenyl)-2-phenylaniline
CID 167234610
N-(4-phenanthren-2-ylphenyl)-N-(5-phenanthren-9-yl-2-phenylphenyl)dibenzothiophen-3-amine
CID 167234946
N-(2-dibenzothiophen-2-ylphenyl)-N-[4-(3-naphthalen-1-ylphenyl)phenyl]-2-phenylaniline
CID 167324520
2-dibenzothiophen-2-yl-N-[4-(3-naphthalen-1-ylphenyl)phenyl]-N-phenylaniline
CID 167324864
3-N-dibenzothiophen-2-yl-1-N-naphthalen-1-yl-1-N-(4-naphthalen-1-ylphenyl)-3-N-[8-(9-phenylphenanthren-2-yl)dibenzothiophen-2-yl]benzene-1,3-diamine
CID 153243030
N-(2-dibenzothiophen-2-ylphenyl)-N-(4-naphthalen-1-ylphenyl)-2-(4-phenylphenyl)aniline
CID 167326162
N-(3-dibenzothiophen-2-ylphenyl)-5-naphthalen-2-yl-N-(4-naphthalen-1-ylphenyl)-2-phenylaniline
CID 167234029
N-dibenzothiophen-2-yl-N-(5-naphthalen-1-yl-2-phenylphenyl)dibenzothiophen-3-amine
CID 167235674

Frequently Asked Questions

What is the IUPAC name of N-(4-dibenzothiophen-2-ylphenyl)-5-naphthalen-1-yl-N-(4-phenanthren-9-ylphenyl)-2-phenylaniline?
The IUPAC name of N-(4-dibenzothiophen-2-ylphenyl)-5-naphthalen-1-yl-N-(4-phenanthren-9-ylphenyl)-2-phenylaniline (CID 167235077) is N-(4-dibenzothiophen-2-ylphenyl)-5-naphthalen-1-yl-N-(4-phenanthren-9-ylphenyl)-2-phenylaniline.
What is the SMILES notation for N-(4-dibenzothiophen-2-ylphenyl)-5-naphthalen-1-yl-N-(4-phenanthren-9-ylphenyl)-2-phenylaniline?
The canonical SMILES for N-(4-dibenzothiophen-2-ylphenyl)-5-naphthalen-1-yl-N-(4-phenanthren-9-ylphenyl)-2-phenylaniline is c1ccc(-c2ccc(-c3cccc4ccccc34)cc2N(c2ccc(-c3ccc4sc5ccccc5c4c3)cc2)c2ccc(-c3cc4ccccc4c4ccccc34)cc2)cc1.
What is the InChIKey of N-(4-dibenzothiophen-2-ylphenyl)-5-naphthalen-1-yl-N-(4-phenanthren-9-ylphenyl)-2-phenylaniline?
The InChIKey is ZMLLGFSIFOUVGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H39NS/c1-2-13-42(14-3-1)52-35-29-46(50-23-12-17-41-15-4-6-18-49(41)50)39-58(52)61(47-31-25-40(26-32-47)44-30-36-60-57(37-44)55-22-10-11-24-59(55)62-60)48-33-27-43(28-34-48)56-38-45-16-5-7-19-51(45)53-20-8-9-21-54(53)56/h1-39H.
What are the key properties of N-(4-dibenzothiophen-2-ylphenyl)-5-naphthalen-1-yl-N-(4-phenanthren-9-ylphenyl)-2-phenylaniline?
N-(4-dibenzothiophen-2-ylphenyl)-5-naphthalen-1-yl-N-(4-phenanthren-9-ylphenyl)-2-phenylaniline has a molecular weight of 806.05 g/mol, XLogP of 17.65, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-dibenzothiophen-2-ylphenyl)-5-naphthalen-1-yl-N-(4-phenanthren-9-ylphenyl)-2-phenylaniline is sourced from PubChem (CID 167235077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).