N-(4-tert-butylphenyl)-N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]dibenzothiophen-4-amine

C44H41NS — CID 170295830

IUPACN-(4-tert-butylphenyl)-N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]dibenzothiophen-4-amine
SMILESCC(C)(C)c1ccc(N(c2ccccc2-c2cccc3cccc(C4CCCCC4)c23)c2cccc3c2sc2ccccc23)cc1
InChIInChI=1S/C44H41NS/c1-44(2,3)32-26-28-33(29-27-32)45(40-24-13-22-38-36-19-8-10-25-41(36)46-43(38)40)39-23-9-7-18-35(39)37-21-12-17-31-16-11-20-34(42(31)37)30-14-5-4-6-15-30/h7-13,16-30H,4-6,14-15H2,1-3H3
InChIKeyKWMALTUALDKVLL-UHFFFAOYSA-N
MW615.89 g/mol
LogP13.69
Rot. Bonds5

About N-(4-tert-butylphenyl)-N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]dibenzothiophen-4-amine

N-(4-tert-butylphenyl)-N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]dibenzothiophen-4-amine (PubChem CID 170295830) has the molecular formula C44H41NS and a molecular weight of 615.89 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]dibenzothiophen-4-amine.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]dibenzothiophen-4-amine
PubChem CID170295830
Molecular FormulaC44H41NS
Molecular Weight615.89 g/mol
Exact Mass615.30
IUPAC NameN-(4-tert-butylphenyl)-N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]dibenzothiophen-4-amine
SMILESCC(C)(C)c1ccc(N(c2ccccc2-c2cccc3cccc(C4CCCCC4)c23)c2cccc3c2sc2ccccc23)cc1
InChIInChI=1S/C44H41NS/c1-44(2,3)32-26-28-33(29-27-32)45(40-24-13-22-38-36-19-8-10-25-41(36)46-43(38)40)39-23-9-7-18-35(39)37-21-12-17-31-16-11-20-34(42(31)37)30-14-5-4-6-15-30/h7-13,16-30H,4-6,14-15H2,1-3H3
InChIKeyKWMALTUALDKVLL-UHFFFAOYSA-N
XLogP13.69
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.89
LogP ≤ 513.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-tert-butylphenyl)-N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-(4-dibenzothiophen-4-ylphenyl)aniline
CID 170295842
N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-naphthalen-1-yldibenzothiophen-4-amine
CID 170300950
N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-(4-dibenzothiophen-4-ylphenyl)-2-phenylaniline
CID 170296118
N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-[4-(9-phenylfluoren-9-yl)phenyl]dibenzothiophen-4-amine
CID 170304636
N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-(4-cyclopropa[a]inden-3-ylphenyl)dibenzothiophen-4-amine
CID 170300953
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-(4-dibenzofuran-4-ylphenyl)dibenzothiophen-4-amine
CID 170300693
N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-(2-dibenzothiophen-4-ylphenyl)dibenzofuran-3-amine
CID 170300822
2-(4-tert-butylphenyl)-N-[2-(4-tert-butylphenyl)phenyl]-N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]aniline
CID 170289729
N-(4-tert-butylphenyl)-N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-9-phenylcarbazol-4-amine
CID 170297990
2-(4-tert-butylphenyl)-N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-(3-naphthalen-1-ylphenyl)aniline
CID 170290633
N-(4-tert-butylphenyl)-N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-2-dibenzofuran-2-ylaniline
CID 170295801

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]dibenzothiophen-4-amine?
The IUPAC name of N-(4-tert-butylphenyl)-N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]dibenzothiophen-4-amine (CID 170295830) is N-(4-tert-butylphenyl)-N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]dibenzothiophen-4-amine.
What is the SMILES notation for N-(4-tert-butylphenyl)-N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]dibenzothiophen-4-amine?
The canonical SMILES for N-(4-tert-butylphenyl)-N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]dibenzothiophen-4-amine is CC(C)(C)c1ccc(N(c2ccccc2-c2cccc3cccc(C4CCCCC4)c23)c2cccc3c2sc2ccccc23)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)-N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]dibenzothiophen-4-amine?
The InChIKey is KWMALTUALDKVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H41NS/c1-44(2,3)32-26-28-33(29-27-32)45(40-24-13-22-38-36-19-8-10-25-41(36)46-43(38)40)39-23-9-7-18-35(39)37-21-12-17-31-16-11-20-34(42(31)37)30-14-5-4-6-15-30/h7-13,16-30H,4-6,14-15H2,1-3H3.
What are the key properties of N-(4-tert-butylphenyl)-N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]dibenzothiophen-4-amine?
N-(4-tert-butylphenyl)-N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]dibenzothiophen-4-amine has a molecular weight of 615.89 g/mol, XLogP of 13.69, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]dibenzothiophen-4-amine is sourced from PubChem (CID 170295830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).