2-(8-cyclohexylnaphthalen-1-yl)-N-(4-naphthalen-2-ylphenyl)-N-(3-phenanthren-1-ylphenyl)aniline

C58H45N — CID 170303011

IUPAC2-(8-cyclohexylnaphthalen-1-yl)-N-(4-naphthalen-2-ylphenyl)-N-(3-phenanthren-1-ylphenyl)aniline
SMILESc1cc(-c2cccc3c2ccc2ccccc23)cc(N(c2ccc(-c3ccc4ccccc4c3)cc2)c2ccccc2-c2cccc3cccc(C4CCCCC4)c23)c1
InChIInChI=1S/C58H45N/c1-2-15-42(16-3-1)52-26-11-19-44-20-12-28-56(58(44)52)55-24-8-9-29-57(55)59(48-35-32-41(33-36-48)46-31-30-40-14-4-5-18-45(40)38-46)49-22-10-21-47(39-49)51-25-13-27-53-50-23-7-6-17-43(50)34-37-54(51)53/h4-14,17-39,42H,1-3,15-16H2
InChIKeyCMKPFQKBPGJIHL-UHFFFAOYSA-N
MW756.01 g/mol
LogP16.82
Rot. Bonds7

About 2-(8-cyclohexylnaphthalen-1-yl)-N-(4-naphthalen-2-ylphenyl)-N-(3-phenanthren-1-ylphenyl)aniline

2-(8-cyclohexylnaphthalen-1-yl)-N-(4-naphthalen-2-ylphenyl)-N-(3-phenanthren-1-ylphenyl)aniline (PubChem CID 170303011) has the molecular formula C58H45N and a molecular weight of 756.01 g/mol. Its IUPAC name is 2-(8-cyclohexylnaphthalen-1-yl)-N-(4-naphthalen-2-ylphenyl)-N-(3-phenanthren-1-ylphenyl)aniline.

Molecular Properties

Compound Name2-(8-cyclohexylnaphthalen-1-yl)-N-(4-naphthalen-2-ylphenyl)-N-(3-phenanthren-1-ylphenyl)aniline
PubChem CID170303011
Molecular FormulaC58H45N
Molecular Weight756.01 g/mol
Exact Mass755.36
IUPAC Name2-(8-cyclohexylnaphthalen-1-yl)-N-(4-naphthalen-2-ylphenyl)-N-(3-phenanthren-1-ylphenyl)aniline
SMILESc1cc(-c2cccc3c2ccc2ccccc23)cc(N(c2ccc(-c3ccc4ccccc4c3)cc2)c2ccccc2-c2cccc3cccc(C4CCCCC4)c23)c1
InChIInChI=1S/C58H45N/c1-2-15-42(16-3-1)52-26-11-19-44-20-12-28-56(58(44)52)55-24-8-9-29-57(55)59(48-35-32-41(33-36-48)46-31-30-40-14-4-5-18-45(40)38-46)49-22-10-21-47(39-49)51-25-13-27-53-50-23-7-6-17-43(50)34-37-54(51)53/h4-14,17-39,42H,1-3,15-16H2
InChIKeyCMKPFQKBPGJIHL-UHFFFAOYSA-N
XLogP16.82
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.01
LogP ≤ 516.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(8-cyclohexylnaphthalen-1-yl)-N-(3-naphthalen-1-ylphenyl)-N-(4-naphthalen-2-ylphenyl)aniline
CID 170303009
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-2-yl-N-(3-phenanthren-1-ylphenyl)aniline
CID 170300878
2-(8-cyclohexylnaphthalen-1-yl)-N-(3-dibenzofuran-1-ylphenyl)-N-(4-naphthalen-1-ylphenyl)aniline
CID 170300908
2-(4-tert-butylphenyl)-N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-(3-naphthalen-1-ylphenyl)aniline
CID 170290633
2-(8-cyclohexylnaphthalen-1-yl)-N-[4-(3,4-diphenylphenyl)phenyl]-N-phenylaniline
CID 170289431
N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-2-dibenzofuran-1-yl-N-(3-naphthalen-1-ylphenyl)aniline
CID 170300936
2-(8-cyclohexylnaphthalen-1-yl)-N-[4-(9-methyl-9-phenylfluoren-2-yl)phenyl]-N-(3-naphthalen-1-ylphenyl)aniline
CID 170303669
N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-(4-phenanthren-1-ylphenyl)-9-phenylcarbazol-2-amine
CID 170303263
2-(8-cyclohexylnaphthalen-1-yl)-N-(3-phenanthren-1-ylphenyl)-N-[2-(9-phenylcarbazol-1-yl)phenyl]aniline
CID 170303281
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-(3-phenanthren-1-ylphenyl)spiro[fluorene-9,2'-tetracyclo[3.3.1.03,9.07,9]nonane]-2-amine
CID 170303707

Frequently Asked Questions

What is the IUPAC name of 2-(8-cyclohexylnaphthalen-1-yl)-N-(4-naphthalen-2-ylphenyl)-N-(3-phenanthren-1-ylphenyl)aniline?
The IUPAC name of 2-(8-cyclohexylnaphthalen-1-yl)-N-(4-naphthalen-2-ylphenyl)-N-(3-phenanthren-1-ylphenyl)aniline (CID 170303011) is 2-(8-cyclohexylnaphthalen-1-yl)-N-(4-naphthalen-2-ylphenyl)-N-(3-phenanthren-1-ylphenyl)aniline.
What is the SMILES notation for 2-(8-cyclohexylnaphthalen-1-yl)-N-(4-naphthalen-2-ylphenyl)-N-(3-phenanthren-1-ylphenyl)aniline?
The canonical SMILES for 2-(8-cyclohexylnaphthalen-1-yl)-N-(4-naphthalen-2-ylphenyl)-N-(3-phenanthren-1-ylphenyl)aniline is c1cc(-c2cccc3c2ccc2ccccc23)cc(N(c2ccc(-c3ccc4ccccc4c3)cc2)c2ccccc2-c2cccc3cccc(C4CCCCC4)c23)c1.
What is the InChIKey of 2-(8-cyclohexylnaphthalen-1-yl)-N-(4-naphthalen-2-ylphenyl)-N-(3-phenanthren-1-ylphenyl)aniline?
The InChIKey is CMKPFQKBPGJIHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H45N/c1-2-15-42(16-3-1)52-26-11-19-44-20-12-28-56(58(44)52)55-24-8-9-29-57(55)59(48-35-32-41(33-36-48)46-31-30-40-14-4-5-18-45(40)38-46)49-22-10-21-47(39-49)51-25-13-27-53-50-23-7-6-17-43(50)34-37-54(51)53/h4-14,17-39,42H,1-3,15-16H2.
What are the key properties of 2-(8-cyclohexylnaphthalen-1-yl)-N-(4-naphthalen-2-ylphenyl)-N-(3-phenanthren-1-ylphenyl)aniline?
2-(8-cyclohexylnaphthalen-1-yl)-N-(4-naphthalen-2-ylphenyl)-N-(3-phenanthren-1-ylphenyl)aniline has a molecular weight of 756.01 g/mol, XLogP of 16.82, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-cyclohexylnaphthalen-1-yl)-N-(4-naphthalen-2-ylphenyl)-N-(3-phenanthren-1-ylphenyl)aniline is sourced from PubChem (CID 170303011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).