N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-4-dibenzothiophen-1-yl-2-methyl-N-(4-phenanthren-1-ylphenyl)aniline

C61H47NS — CID 170301018

IUPACN-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-4-dibenzothiophen-1-yl-2-methyl-N-(4-phenanthren-1-ylphenyl)aniline
SMILESCc1cc(-c2cccc3sc4ccccc4c23)ccc1N(c1ccc(-c2cccc3c2ccc2ccccc23)cc1)c1ccccc1-c1cccc2cccc(C3CCCCC3)c12
InChIInChI=1S/C61H47NS/c1-40-39-45(50-25-14-30-59-61(50)55-22-8-10-29-58(55)63-59)34-38-56(40)62(46-35-31-43(32-36-46)48-23-13-26-51-47-20-6-5-17-42(47)33-37-52(48)51)57-28-9-7-21-53(57)54-27-12-19-44-18-11-24-49(60(44)54)41-15-3-2-4-16-41/h5-14,17-39,41H,2-4,15-16H2,1H3
InChIKeyKJTZDAUZVMYTKI-UHFFFAOYSA-N
MW826.12 g/mol
LogP18.34
Rot. Bonds7

About N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-4-dibenzothiophen-1-yl-2-methyl-N-(4-phenanthren-1-ylphenyl)aniline

N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-4-dibenzothiophen-1-yl-2-methyl-N-(4-phenanthren-1-ylphenyl)aniline (PubChem CID 170301018) has the molecular formula C61H47NS and a molecular weight of 826.12 g/mol. Its IUPAC name is N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-4-dibenzothiophen-1-yl-2-methyl-N-(4-phenanthren-1-ylphenyl)aniline.

Molecular Properties

Compound NameN-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-4-dibenzothiophen-1-yl-2-methyl-N-(4-phenanthren-1-ylphenyl)aniline
PubChem CID170301018
Molecular FormulaC61H47NS
Molecular Weight826.12 g/mol
Exact Mass825.34
IUPAC NameN-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-4-dibenzothiophen-1-yl-2-methyl-N-(4-phenanthren-1-ylphenyl)aniline
SMILESCc1cc(-c2cccc3sc4ccccc4c23)ccc1N(c1ccc(-c2cccc3c2ccc2ccccc23)cc1)c1ccccc1-c1cccc2cccc(C3CCCCC3)c12
InChIInChI=1S/C61H47NS/c1-40-39-45(50-25-14-30-59-61(50)55-22-8-10-29-58(55)63-59)34-38-56(40)62(46-35-31-43(32-36-46)48-23-13-26-51-47-20-6-5-17-42(47)33-37-52(48)51)57-28-9-7-21-53(57)54-27-12-19-44-18-11-24-49(60(44)54)41-15-3-2-4-16-41/h5-14,17-39,41H,2-4,15-16H2,1H3
InChIKeyKJTZDAUZVMYTKI-UHFFFAOYSA-N
XLogP18.34
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.12
LogP ≤ 518.34
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-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-(3-dibenzothiophen-1-ylphenyl)-2-(4-phenylphenyl)aniline
CID 170296068
N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-(4-dibenzothiophen-1-ylphenyl)dibenzofuran-1-amine
CID 170300855
N-(4-tert-butylphenyl)-2-(8-cyclohexylnaphthalen-1-yl)-N-(3-dibenzothiophen-1-ylphenyl)aniline
CID 170295795
N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-[2-(4-phenylphenyl)phenyl]dibenzothiophen-1-amine
CID 170296073
N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-2-phenanthren-1-yl-N-(3-phenanthren-1-ylphenyl)aniline
CID 170303020
N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-2-dibenzofuran-1-yl-N-(3-dibenzothiophen-1-ylphenyl)aniline
CID 170300686
N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-(4-dibenzothiophen-4-ylphenyl)-2-phenylaniline
CID 170296118
N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-2-dibenzofuran-2-yl-N-(4-phenanthren-1-ylphenyl)aniline
CID 170300881
N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-naphthalen-1-yldibenzothiophen-1-amine
CID 170300901
2-(8-cyclohexylnaphthalen-1-yl)-N-(3-dibenzofuran-3-ylphenyl)-N-(3-dibenzothiophen-1-ylphenyl)aniline
CID 170300542
2-(8-cyclohexylnaphthalen-1-yl)-N-(3-dibenzofuran-1-ylphenyl)-N-(3-dibenzothiophen-1-ylphenyl)aniline
CID 170300650
N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-(3-dibenzothiophen-1-ylphenyl)dibenzofuran-3-amine
CID 170300824

Frequently Asked Questions

What is the IUPAC name of N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-4-dibenzothiophen-1-yl-2-methyl-N-(4-phenanthren-1-ylphenyl)aniline?
The IUPAC name of N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-4-dibenzothiophen-1-yl-2-methyl-N-(4-phenanthren-1-ylphenyl)aniline (CID 170301018) is N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-4-dibenzothiophen-1-yl-2-methyl-N-(4-phenanthren-1-ylphenyl)aniline.
What is the SMILES notation for N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-4-dibenzothiophen-1-yl-2-methyl-N-(4-phenanthren-1-ylphenyl)aniline?
The canonical SMILES for N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-4-dibenzothiophen-1-yl-2-methyl-N-(4-phenanthren-1-ylphenyl)aniline is Cc1cc(-c2cccc3sc4ccccc4c23)ccc1N(c1ccc(-c2cccc3c2ccc2ccccc23)cc1)c1ccccc1-c1cccc2cccc(C3CCCCC3)c12.
What is the InChIKey of N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-4-dibenzothiophen-1-yl-2-methyl-N-(4-phenanthren-1-ylphenyl)aniline?
The InChIKey is KJTZDAUZVMYTKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H47NS/c1-40-39-45(50-25-14-30-59-61(50)55-22-8-10-29-58(55)63-59)34-38-56(40)62(46-35-31-43(32-36-46)48-23-13-26-51-47-20-6-5-17-42(47)33-37-52(48)51)57-28-9-7-21-53(57)54-27-12-19-44-18-11-24-49(60(44)54)41-15-3-2-4-16-41/h5-14,17-39,41H,2-4,15-16H2,1H3.
What are the key properties of N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-4-dibenzothiophen-1-yl-2-methyl-N-(4-phenanthren-1-ylphenyl)aniline?
N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-4-dibenzothiophen-1-yl-2-methyl-N-(4-phenanthren-1-ylphenyl)aniline has a molecular weight of 826.12 g/mol, XLogP of 18.34, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-4-dibenzothiophen-1-yl-2-methyl-N-(4-phenanthren-1-ylphenyl)aniline is sourced from PubChem (CID 170301018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).