4-[7-[(2,6-difluorophenyl)methyl]-8-[4-(N-phenylanilino)phenyl]-6H-triazolo[4,5-f][2,1,3]benzothiadiazole-2,7-diium-3-id-4-yl]-N,N-diphenylaniline

C49H34F2N7S+ — CID 140903480

IUPAC4-[7-[(2,6-difluorophenyl)methyl]-8-[4-(N-phenylanilino)phenyl]-6H-triazolo[4,5-f][2,1,3]benzothiadiazole-2,7-diium-3-id-4-yl]-N,N-diphenylaniline
SMILESFc1cccc(F)c1C[n+]1[nH]nc2c(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)c3[n-][s+]nc3c(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)c21
InChIInChI=1S/C49H33F2N7S/c50-42-22-13-23-43(51)41(42)32-56-49-45(34-26-30-40(31-27-34)58(37-18-9-3-10-19-37)38-20-11-4-12-21-38)47-46(53-59-54-47)44(48(49)52-55-56)33-24-28-39(29-25-33)57(35-14-5-1-6-15-35)36-16-7-2-8-17-36/h1-31H,32H2/p+1
InChIKeyMHMILNHUTXTJAN-UHFFFAOYSA-O
MW790.92 g/mol
LogP12.30
Rot. Bonds10

About 4-[7-[(2,6-difluorophenyl)methyl]-8-[4-(N-phenylanilino)phenyl]-6H-triazolo[4,5-f][2,1,3]benzothiadiazole-2,7-diium-3-id-4-yl]-N,N-diphenylaniline

4-[7-[(2,6-difluorophenyl)methyl]-8-[4-(N-phenylanilino)phenyl]-6H-triazolo[4,5-f][2,1,3]benzothiadiazole-2,7-diium-3-id-4-yl]-N,N-diphenylaniline (PubChem CID 140903480) has the molecular formula C49H34F2N7S+ and a molecular weight of 790.92 g/mol. Its IUPAC name is 4-[7-[(2,6-difluorophenyl)methyl]-8-[4-(N-phenylanilino)phenyl]-6H-triazolo[4,5-f][2,1,3]benzothiadiazole-2,7-diium-3-id-4-yl]-N,N-diphenylaniline.

Molecular Properties

Compound Name4-[7-[(2,6-difluorophenyl)methyl]-8-[4-(N-phenylanilino)phenyl]-6H-triazolo[4,5-f][2,1,3]benzothiadiazole-2,7-diium-3-id-4-yl]-N,N-diphenylaniline
PubChem CID140903480
Molecular FormulaC49H34F2N7S+
Molecular Weight790.92 g/mol
Exact Mass790.26
IUPAC Name4-[7-[(2,6-difluorophenyl)methyl]-8-[4-(N-phenylanilino)phenyl]-6H-triazolo[4,5-f][2,1,3]benzothiadiazole-2,7-diium-3-id-4-yl]-N,N-diphenylaniline
SMILESFc1cccc(F)c1C[n+]1[nH]nc2c(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)c3[n-][s+]nc3c(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)c21
InChIInChI=1S/C49H33F2N7S/c50-42-22-13-23-43(51)41(42)32-56-49-45(34-26-30-40(31-27-34)58(37-18-9-3-10-19-37)38-20-11-4-12-21-38)47-46(53-59-54-47)44(48(49)52-55-56)33-24-28-39(29-25-33)57(35-14-5-1-6-15-35)36-16-7-2-8-17-36/h1-31H,32H2/p+1
InChIKeyMHMILNHUTXTJAN-UHFFFAOYSA-O
XLogP12.30
TPSA66.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.92
LogP ≤ 512.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[7-[(2,6-difluorophenyl)methyl]-8-[4-(N-phenylanilino)phenyl]-6H-triazolo[4,5-f][2,1,3]benzothiadiazole-2,7-diium-3-id-4-yl]-N,N-diphenylaniline?
The IUPAC name of 4-[7-[(2,6-difluorophenyl)methyl]-8-[4-(N-phenylanilino)phenyl]-6H-triazolo[4,5-f][2,1,3]benzothiadiazole-2,7-diium-3-id-4-yl]-N,N-diphenylaniline (CID 140903480) is 4-[7-[(2,6-difluorophenyl)methyl]-8-[4-(N-phenylanilino)phenyl]-6H-triazolo[4,5-f][2,1,3]benzothiadiazole-2,7-diium-3-id-4-yl]-N,N-diphenylaniline.
What is the SMILES notation for 4-[7-[(2,6-difluorophenyl)methyl]-8-[4-(N-phenylanilino)phenyl]-6H-triazolo[4,5-f][2,1,3]benzothiadiazole-2,7-diium-3-id-4-yl]-N,N-diphenylaniline?
The canonical SMILES for 4-[7-[(2,6-difluorophenyl)methyl]-8-[4-(N-phenylanilino)phenyl]-6H-triazolo[4,5-f][2,1,3]benzothiadiazole-2,7-diium-3-id-4-yl]-N,N-diphenylaniline is Fc1cccc(F)c1C[n+]1[nH]nc2c(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)c3[n-][s+]nc3c(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)c21.
What is the InChIKey of 4-[7-[(2,6-difluorophenyl)methyl]-8-[4-(N-phenylanilino)phenyl]-6H-triazolo[4,5-f][2,1,3]benzothiadiazole-2,7-diium-3-id-4-yl]-N,N-diphenylaniline?
The InChIKey is MHMILNHUTXTJAN-UHFFFAOYSA-O. The full InChI is InChI=1S/C49H33F2N7S/c50-42-22-13-23-43(51)41(42)32-56-49-45(34-26-30-40(31-27-34)58(37-18-9-3-10-19-37)38-20-11-4-12-21-38)47-46(53-59-54-47)44(48(49)52-55-56)33-24-28-39(29-25-33)57(35-14-5-1-6-15-35)36-16-7-2-8-17-36/h1-31H,32H2/p+1.
What are the key properties of 4-[7-[(2,6-difluorophenyl)methyl]-8-[4-(N-phenylanilino)phenyl]-6H-triazolo[4,5-f][2,1,3]benzothiadiazole-2,7-diium-3-id-4-yl]-N,N-diphenylaniline?
4-[7-[(2,6-difluorophenyl)methyl]-8-[4-(N-phenylanilino)phenyl]-6H-triazolo[4,5-f][2,1,3]benzothiadiazole-2,7-diium-3-id-4-yl]-N,N-diphenylaniline has a molecular weight of 790.92 g/mol, XLogP of 12.30, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[(2,6-difluorophenyl)methyl]-8-[4-(N-phenylanilino)phenyl]-6H-triazolo[4,5-f][2,1,3]benzothiadiazole-2,7-diium-3-id-4-yl]-N,N-diphenylaniline is sourced from PubChem (CID 140903480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).