4-[6-(2-cyclohexylethyl)-8-[4-(N-phenylanilino)phenyl]-1,3-dihydrotriazolo[4,5-f][2,1,3]benzothiadiazol-4-yl]-N,N-diphenylaniline

C50H45N7S — CID 90278108

IUPAC4-[6-(2-cyclohexylethyl)-8-[4-(N-phenylanilino)phenyl]-1,3-dihydrotriazolo[4,5-f][2,1,3]benzothiadiazol-4-yl]-N,N-diphenylaniline
SMILESc1ccc(N(c2ccccc2)c2ccc(-c3c4c(c(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)c5nn(CCC6CCCCC6)nc35)NSN4)cc2)cc1
InChIInChI=1S/C50H45N7S/c1-6-16-36(17-7-1)34-35-55-51-47-45(37-26-30-43(31-27-37)56(39-18-8-2-9-19-39)40-20-10-3-11-21-40)49-50(54-58-53-49)46(48(47)52-55)38-28-32-44(33-29-38)57(41-22-12-4-13-23-41)42-24-14-5-15-25-42/h2-5,8-15,18-33,36,53-54H,1,6-7,16-17,34-35H2
InChIKeyGFONBNITYHKCTB-UHFFFAOYSA-N
MW776.03 g/mol
LogP14.08
Rot. Bonds11

About 4-[6-(2-cyclohexylethyl)-8-[4-(N-phenylanilino)phenyl]-1,3-dihydrotriazolo[4,5-f][2,1,3]benzothiadiazol-4-yl]-N,N-diphenylaniline

4-[6-(2-cyclohexylethyl)-8-[4-(N-phenylanilino)phenyl]-1,3-dihydrotriazolo[4,5-f][2,1,3]benzothiadiazol-4-yl]-N,N-diphenylaniline (PubChem CID 90278108) has the molecular formula C50H45N7S and a molecular weight of 776.03 g/mol. Its IUPAC name is 4-[6-(2-cyclohexylethyl)-8-[4-(N-phenylanilino)phenyl]-1,3-dihydrotriazolo[4,5-f][2,1,3]benzothiadiazol-4-yl]-N,N-diphenylaniline.

Molecular Properties

Compound Name4-[6-(2-cyclohexylethyl)-8-[4-(N-phenylanilino)phenyl]-1,3-dihydrotriazolo[4,5-f][2,1,3]benzothiadiazol-4-yl]-N,N-diphenylaniline
PubChem CID90278108
Molecular FormulaC50H45N7S
Molecular Weight776.03 g/mol
Exact Mass775.35
IUPAC Name4-[6-(2-cyclohexylethyl)-8-[4-(N-phenylanilino)phenyl]-1,3-dihydrotriazolo[4,5-f][2,1,3]benzothiadiazol-4-yl]-N,N-diphenylaniline
SMILESc1ccc(N(c2ccccc2)c2ccc(-c3c4c(c(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)c5nn(CCC6CCCCC6)nc35)NSN4)cc2)cc1
InChIInChI=1S/C50H45N7S/c1-6-16-36(17-7-1)34-35-55-51-47-45(37-26-30-43(31-27-37)56(39-18-8-2-9-19-39)40-20-10-3-11-21-40)49-50(54-58-53-49)46(48(47)52-55)38-28-32-44(33-29-38)57(41-22-12-4-13-23-41)42-24-14-5-15-25-42/h2-5,8-15,18-33,36,53-54H,1,6-7,16-17,34-35H2
InChIKeyGFONBNITYHKCTB-UHFFFAOYSA-N
XLogP14.08
TPSA61.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.03
LogP ≤ 514.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(2-cyclohexylethyl)-8-[4-(N-phenylanilino)phenyl]-1,3-dihydrotriazolo[4,5-f][2,1,3]benzothiadiazol-4-yl]-N,N-diphenylaniline?
The IUPAC name of 4-[6-(2-cyclohexylethyl)-8-[4-(N-phenylanilino)phenyl]-1,3-dihydrotriazolo[4,5-f][2,1,3]benzothiadiazol-4-yl]-N,N-diphenylaniline (CID 90278108) is 4-[6-(2-cyclohexylethyl)-8-[4-(N-phenylanilino)phenyl]-1,3-dihydrotriazolo[4,5-f][2,1,3]benzothiadiazol-4-yl]-N,N-diphenylaniline.
What is the SMILES notation for 4-[6-(2-cyclohexylethyl)-8-[4-(N-phenylanilino)phenyl]-1,3-dihydrotriazolo[4,5-f][2,1,3]benzothiadiazol-4-yl]-N,N-diphenylaniline?
The canonical SMILES for 4-[6-(2-cyclohexylethyl)-8-[4-(N-phenylanilino)phenyl]-1,3-dihydrotriazolo[4,5-f][2,1,3]benzothiadiazol-4-yl]-N,N-diphenylaniline is c1ccc(N(c2ccccc2)c2ccc(-c3c4c(c(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)c5nn(CCC6CCCCC6)nc35)NSN4)cc2)cc1.
What is the InChIKey of 4-[6-(2-cyclohexylethyl)-8-[4-(N-phenylanilino)phenyl]-1,3-dihydrotriazolo[4,5-f][2,1,3]benzothiadiazol-4-yl]-N,N-diphenylaniline?
The InChIKey is GFONBNITYHKCTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H45N7S/c1-6-16-36(17-7-1)34-35-55-51-47-45(37-26-30-43(31-27-37)56(39-18-8-2-9-19-39)40-20-10-3-11-21-40)49-50(54-58-53-49)46(48(47)52-55)38-28-32-44(33-29-38)57(41-22-12-4-13-23-41)42-24-14-5-15-25-42/h2-5,8-15,18-33,36,53-54H,1,6-7,16-17,34-35H2.
What are the key properties of 4-[6-(2-cyclohexylethyl)-8-[4-(N-phenylanilino)phenyl]-1,3-dihydrotriazolo[4,5-f][2,1,3]benzothiadiazol-4-yl]-N,N-diphenylaniline?
4-[6-(2-cyclohexylethyl)-8-[4-(N-phenylanilino)phenyl]-1,3-dihydrotriazolo[4,5-f][2,1,3]benzothiadiazol-4-yl]-N,N-diphenylaniline has a molecular weight of 776.03 g/mol, XLogP of 14.08, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(2-cyclohexylethyl)-8-[4-(N-phenylanilino)phenyl]-1,3-dihydrotriazolo[4,5-f][2,1,3]benzothiadiazol-4-yl]-N,N-diphenylaniline is sourced from PubChem (CID 90278108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).