N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-2-dibenzofuran-1-yl-N-(3-dibenzothiophen-1-ylphenyl)aniline

C58H43NOS — CID 170300686

IUPACN-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-2-dibenzofuran-1-yl-N-(3-dibenzothiophen-1-ylphenyl)aniline
SMILESc1cc(-c2cccc3sc4ccccc4c23)cc(N(c2ccccc2-c2cccc3cccc(C4CCCCC4)c23)c2ccccc2-c2cccc3oc4ccccc4c23)c1
InChIInChI=1S/C58H43NOS/c1-2-17-38(18-3-1)42-27-13-19-39-20-14-29-46(56(39)42)44-23-4-8-31-50(44)59(41-22-12-21-40(37-41)43-28-16-36-55-58(43)49-26-7-11-35-54(49)61-55)51-32-9-5-24-45(51)47-30-15-34-53-57(47)48-25-6-10-33-52(48)60-53/h4-16,19-38H,1-3,17-18H2
InChIKeyPMTFVANOXHNZNE-UHFFFAOYSA-N
MW802.06 g/mol
LogP17.63
Rot. Bonds7

About N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-2-dibenzofuran-1-yl-N-(3-dibenzothiophen-1-ylphenyl)aniline

N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-2-dibenzofuran-1-yl-N-(3-dibenzothiophen-1-ylphenyl)aniline (PubChem CID 170300686) has the molecular formula C58H43NOS and a molecular weight of 802.06 g/mol. Its IUPAC name is N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-2-dibenzofuran-1-yl-N-(3-dibenzothiophen-1-ylphenyl)aniline.

Molecular Properties

Compound NameN-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-2-dibenzofuran-1-yl-N-(3-dibenzothiophen-1-ylphenyl)aniline
PubChem CID170300686
Molecular FormulaC58H43NOS
Molecular Weight802.06 g/mol
Exact Mass801.31
IUPAC NameN-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-2-dibenzofuran-1-yl-N-(3-dibenzothiophen-1-ylphenyl)aniline
SMILESc1cc(-c2cccc3sc4ccccc4c23)cc(N(c2ccccc2-c2cccc3cccc(C4CCCCC4)c23)c2ccccc2-c2cccc3oc4ccccc4c23)c1
InChIInChI=1S/C58H43NOS/c1-2-17-38(18-3-1)42-27-13-19-39-20-14-29-46(56(39)42)44-23-4-8-31-50(44)59(41-22-12-21-40(37-41)43-28-16-36-55-58(43)49-26-7-11-35-54(49)61-55)51-32-9-5-24-45(51)47-30-15-34-53-57(47)48-25-6-10-33-52(48)60-53/h4-16,19-38H,1-3,17-18H2
InChIKeyPMTFVANOXHNZNE-UHFFFAOYSA-N
XLogP17.63
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.06
LogP ≤ 517.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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
2-(8-cyclohexylnaphthalen-1-yl)-N-(3-dibenzofuran-3-ylphenyl)-N-(3-dibenzothiophen-1-ylphenyl)aniline
CID 170300542
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-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-2-dibenzofuran-1-yl-N-(3-naphthalen-1-ylphenyl)aniline
CID 170300936
N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-2-dibenzofuran-2-yl-N-(2-dibenzothiophen-1-ylphenyl)aniline
CID 170300578
N-(4-tert-butylphenyl)-2-(8-cyclohexylnaphthalen-1-yl)-N-(3-dibenzothiophen-1-ylphenyl)aniline
CID 170295795
2-(8-cyclohexylnaphthalen-1-yl)-N-(3-dibenzofuran-1-ylphenyl)-N-(4-naphthalen-1-ylphenyl)aniline
CID 170300908
2-(8-cyclohexylnaphthalen-1-yl)-N-(3-dibenzofuran-2-ylphenyl)-N-(2-dibenzothiophen-4-ylphenyl)aniline
CID 170300719
N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]dibenzofuran-3-amine
CID 170304662
N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-2-dibenzothiophen-1-yl-N-[3-(9-phenylcarbazol-1-yl)phenyl]aniline
CID 170299372

Frequently Asked Questions

What is the IUPAC name of N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-2-dibenzofuran-1-yl-N-(3-dibenzothiophen-1-ylphenyl)aniline?
The IUPAC name of N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-2-dibenzofuran-1-yl-N-(3-dibenzothiophen-1-ylphenyl)aniline (CID 170300686) is N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-2-dibenzofuran-1-yl-N-(3-dibenzothiophen-1-ylphenyl)aniline.
What is the SMILES notation for N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-2-dibenzofuran-1-yl-N-(3-dibenzothiophen-1-ylphenyl)aniline?
The canonical SMILES for N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-2-dibenzofuran-1-yl-N-(3-dibenzothiophen-1-ylphenyl)aniline is c1cc(-c2cccc3sc4ccccc4c23)cc(N(c2ccccc2-c2cccc3cccc(C4CCCCC4)c23)c2ccccc2-c2cccc3oc4ccccc4c23)c1.
What is the InChIKey of N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-2-dibenzofuran-1-yl-N-(3-dibenzothiophen-1-ylphenyl)aniline?
The InChIKey is PMTFVANOXHNZNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H43NOS/c1-2-17-38(18-3-1)42-27-13-19-39-20-14-29-46(56(39)42)44-23-4-8-31-50(44)59(41-22-12-21-40(37-41)43-28-16-36-55-58(43)49-26-7-11-35-54(49)61-55)51-32-9-5-24-45(51)47-30-15-34-53-57(47)48-25-6-10-33-52(48)60-53/h4-16,19-38H,1-3,17-18H2.
What are the key properties of N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-2-dibenzofuran-1-yl-N-(3-dibenzothiophen-1-ylphenyl)aniline?
N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-2-dibenzofuran-1-yl-N-(3-dibenzothiophen-1-ylphenyl)aniline has a molecular weight of 802.06 g/mol, XLogP of 17.63, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-2-dibenzofuran-1-yl-N-(3-dibenzothiophen-1-ylphenyl)aniline is sourced from PubChem (CID 170300686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).