N-(4-cyclohexylphenyl)-N-[4-[2-[4-(N-phenylanilino)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]dibenzothiophen-2-amine

C55H50N2S — CID 168810457

IUPACN-(4-cyclohexylphenyl)-N-[4-[2-[4-(N-phenylanilino)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]dibenzothiophen-2-amine
SMILESc1ccc(N(c2ccccc2)c2ccc(C3(c4ccc(N(c5ccc(C6CCCCC6)cc5)c5ccc6sc7ccccc7c6c5)cc4)CC4CCC3C4)cc2)cc1
InChIInChI=1S/C55H50N2S/c1-4-12-40(13-5-1)41-21-28-47(29-22-41)57(50-34-35-54-52(37-50)51-18-10-11-19-53(51)58-54)49-32-26-43(27-33-49)55(38-39-20-23-44(55)36-39)42-24-30-48(31-25-42)56(45-14-6-2-7-15-45)46-16-8-3-9-17-46/h2-3,6-11,14-19,21-22,24-35,37,39-40,44H,1,4-5,12-13,20,23,36,38H2
InChIKeyBYMXKDGEZFCGPZ-UHFFFAOYSA-N
MW771.09 g/mol
LogP16.15
Rot. Bonds9

About N-(4-cyclohexylphenyl)-N-[4-[2-[4-(N-phenylanilino)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]dibenzothiophen-2-amine

N-(4-cyclohexylphenyl)-N-[4-[2-[4-(N-phenylanilino)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]dibenzothiophen-2-amine (PubChem CID 168810457) has the molecular formula C55H50N2S and a molecular weight of 771.09 g/mol. Its IUPAC name is N-(4-cyclohexylphenyl)-N-[4-[2-[4-(N-phenylanilino)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]dibenzothiophen-2-amine.

Molecular Properties

Compound NameN-(4-cyclohexylphenyl)-N-[4-[2-[4-(N-phenylanilino)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]dibenzothiophen-2-amine
PubChem CID168810457
Molecular FormulaC55H50N2S
Molecular Weight771.09 g/mol
Exact Mass770.37
IUPAC NameN-(4-cyclohexylphenyl)-N-[4-[2-[4-(N-phenylanilino)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]dibenzothiophen-2-amine
SMILESc1ccc(N(c2ccccc2)c2ccc(C3(c4ccc(N(c5ccc(C6CCCCC6)cc5)c5ccc6sc7ccccc7c6c5)cc4)CC4CCC3C4)cc2)cc1
InChIInChI=1S/C55H50N2S/c1-4-12-40(13-5-1)41-21-28-47(29-22-41)57(50-34-35-54-52(37-50)51-18-10-11-19-53(51)58-54)49-32-26-43(27-33-49)55(38-39-20-23-44(55)36-39)42-24-30-48(31-25-42)56(45-14-6-2-7-15-45)46-16-8-3-9-17-46/h2-3,6-11,14-19,21-22,24-35,37,39-40,44H,1,4-5,12-13,20,23,36,38H2
InChIKeyBYMXKDGEZFCGPZ-UHFFFAOYSA-N
XLogP16.15
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.09
LogP ≤ 516.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-cyclohexylphenyl)-N-[4-[2-[4-(N-phenylanilino)phenyl]-2-adamantyl]phenyl]dibenzothiophen-2-amine
CID 168810264
N-phenyl-N-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-yldibenzothiophen-2-amine
CID 166508773
N-(4-cyclohexylphenyl)-N-[4-[2-[4-(N-phenylanilino)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]dibenzofuran-1-amine
CID 168810513
N-[4-[1-[4-(N-(4-cyclohexylphenyl)anilino)phenyl]cyclohexyl]phenyl]-N-phenyldibenzothiophen-3-amine
CID 168810346
N-(4-cyclohexylphenyl)-N-[4-[1-[4-(N-phenylanilino)phenyl]cyclohexyl]phenyl]dibenzothiophen-3-amine
CID 168810336
N-(4-dibenzothiophen-2-ylphenyl)-N-(4-phenylphenyl)spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-amine
CID 166508657
N-(2-phenylphenyl)-N-(4-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-4'-ylphenyl)dibenzothiophen-2-amine
CID 166508757
6-N,18-N-bis(4-cyclohexylphenyl)-6-N,18-N-diphenyl-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-6,18-diamine
CID 90263647
N-(4-cyclohexylphenyl)-9-phenyl-N-[4-(1-phenylcycloheptyl)phenyl]dibenzothiophen-2-amine
CID 174255059
N-(4-cyclohexylphenyl)-N-[4-(2,6-diphenylphenyl)phenyl]dibenzothiophen-3-amine
CID 168771794
2-N,7-N-diphenyl-7-N-(4-phenylphenyl)-2-N-[4-(5-tetracyclo[5.2.1.03,8.05,8]decanyl)phenyl]dibenzothiophene-2,7-diamine
CID 155421994
N-(4-cyclohexylphenyl)-N-[4-(2,3-diphenylphenyl)phenyl]dibenzothiophen-3-amine
CID 168771801

Frequently Asked Questions

What is the IUPAC name of N-(4-cyclohexylphenyl)-N-[4-[2-[4-(N-phenylanilino)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]dibenzothiophen-2-amine?
The IUPAC name of N-(4-cyclohexylphenyl)-N-[4-[2-[4-(N-phenylanilino)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]dibenzothiophen-2-amine (CID 168810457) is N-(4-cyclohexylphenyl)-N-[4-[2-[4-(N-phenylanilino)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]dibenzothiophen-2-amine.
What is the SMILES notation for N-(4-cyclohexylphenyl)-N-[4-[2-[4-(N-phenylanilino)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]dibenzothiophen-2-amine?
The canonical SMILES for N-(4-cyclohexylphenyl)-N-[4-[2-[4-(N-phenylanilino)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]dibenzothiophen-2-amine is c1ccc(N(c2ccccc2)c2ccc(C3(c4ccc(N(c5ccc(C6CCCCC6)cc5)c5ccc6sc7ccccc7c6c5)cc4)CC4CCC3C4)cc2)cc1.
What is the InChIKey of N-(4-cyclohexylphenyl)-N-[4-[2-[4-(N-phenylanilino)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]dibenzothiophen-2-amine?
The InChIKey is BYMXKDGEZFCGPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H50N2S/c1-4-12-40(13-5-1)41-21-28-47(29-22-41)57(50-34-35-54-52(37-50)51-18-10-11-19-53(51)58-54)49-32-26-43(27-33-49)55(38-39-20-23-44(55)36-39)42-24-30-48(31-25-42)56(45-14-6-2-7-15-45)46-16-8-3-9-17-46/h2-3,6-11,14-19,21-22,24-35,37,39-40,44H,1,4-5,12-13,20,23,36,38H2.
What are the key properties of N-(4-cyclohexylphenyl)-N-[4-[2-[4-(N-phenylanilino)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]dibenzothiophen-2-amine?
N-(4-cyclohexylphenyl)-N-[4-[2-[4-(N-phenylanilino)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]dibenzothiophen-2-amine has a molecular weight of 771.09 g/mol, XLogP of 16.15, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyclohexylphenyl)-N-[4-[2-[4-(N-phenylanilino)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]dibenzothiophen-2-amine is sourced from PubChem (CID 168810457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).