3-[(2,6-difluorophenyl)methyl]-4,7-bis[4-(N-phenylanilino)phenyl]-6-thionitrosobenzotriazol-5-amine

C49H35F2N7S — CID 134292080

IUPAC3-[(2,6-difluorophenyl)methyl]-4,7-bis[4-(N-phenylanilino)phenyl]-6-thionitrosobenzotriazol-5-amine
SMILESNc1c(N=S)c(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)c2nnn(Cc3c(F)cccc3F)c2c1-c1ccc(N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C49H35F2N7S/c50-42-22-13-23-43(51)41(42)32-56-49-44(33-24-28-39(29-25-33)57(35-14-5-1-6-15-35)36-16-7-2-8-17-36)46(52)47(54-59)45(48(49)53-55-56)34-26-30-40(31-27-34)58(37-18-9-3-10-19-37)38-20-11-4-12-21-38/h1-31H,32,52H2
InChIKeyVCMXMYSOJDZVEL-UHFFFAOYSA-N
MW791.93 g/mol
LogP12.98
Rot. Bonds11

About 3-[(2,6-difluorophenyl)methyl]-4,7-bis[4-(N-phenylanilino)phenyl]-6-thionitrosobenzotriazol-5-amine

3-[(2,6-difluorophenyl)methyl]-4,7-bis[4-(N-phenylanilino)phenyl]-6-thionitrosobenzotriazol-5-amine (PubChem CID 134292080) has the molecular formula C49H35F2N7S and a molecular weight of 791.93 g/mol. Its IUPAC name is 3-[(2,6-difluorophenyl)methyl]-4,7-bis[4-(N-phenylanilino)phenyl]-6-thionitrosobenzotriazol-5-amine.

Molecular Properties

Compound Name3-[(2,6-difluorophenyl)methyl]-4,7-bis[4-(N-phenylanilino)phenyl]-6-thionitrosobenzotriazol-5-amine
PubChem CID134292080
Molecular FormulaC49H35F2N7S
Molecular Weight791.93 g/mol
Exact Mass791.26
IUPAC Name3-[(2,6-difluorophenyl)methyl]-4,7-bis[4-(N-phenylanilino)phenyl]-6-thionitrosobenzotriazol-5-amine
SMILESNc1c(N=S)c(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)c2nnn(Cc3c(F)cccc3F)c2c1-c1ccc(N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C49H35F2N7S/c50-42-22-13-23-43(51)41(42)32-56-49-44(33-24-28-39(29-25-33)57(35-14-5-1-6-15-35)36-16-7-2-8-17-36)46(52)47(54-59)45(48(49)53-55-56)34-26-30-40(31-27-34)58(37-18-9-3-10-19-37)38-20-11-4-12-21-38/h1-31H,32,52H2
InChIKeyVCMXMYSOJDZVEL-UHFFFAOYSA-N
XLogP12.98
TPSA75.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.93
LogP ≤ 512.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-difluorophenyl)methyl]-4,7-bis[4-(N-phenylanilino)phenyl]-6-thionitrosobenzotriazol-5-amine?
The IUPAC name of 3-[(2,6-difluorophenyl)methyl]-4,7-bis[4-(N-phenylanilino)phenyl]-6-thionitrosobenzotriazol-5-amine (CID 134292080) is 3-[(2,6-difluorophenyl)methyl]-4,7-bis[4-(N-phenylanilino)phenyl]-6-thionitrosobenzotriazol-5-amine.
What is the SMILES notation for 3-[(2,6-difluorophenyl)methyl]-4,7-bis[4-(N-phenylanilino)phenyl]-6-thionitrosobenzotriazol-5-amine?
The canonical SMILES for 3-[(2,6-difluorophenyl)methyl]-4,7-bis[4-(N-phenylanilino)phenyl]-6-thionitrosobenzotriazol-5-amine is Nc1c(N=S)c(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)c2nnn(Cc3c(F)cccc3F)c2c1-c1ccc(N(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 3-[(2,6-difluorophenyl)methyl]-4,7-bis[4-(N-phenylanilino)phenyl]-6-thionitrosobenzotriazol-5-amine?
The InChIKey is VCMXMYSOJDZVEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H35F2N7S/c50-42-22-13-23-43(51)41(42)32-56-49-44(33-24-28-39(29-25-33)57(35-14-5-1-6-15-35)36-16-7-2-8-17-36)46(52)47(54-59)45(48(49)53-55-56)34-26-30-40(31-27-34)58(37-18-9-3-10-19-37)38-20-11-4-12-21-38/h1-31H,32,52H2.
What are the key properties of 3-[(2,6-difluorophenyl)methyl]-4,7-bis[4-(N-phenylanilino)phenyl]-6-thionitrosobenzotriazol-5-amine?
3-[(2,6-difluorophenyl)methyl]-4,7-bis[4-(N-phenylanilino)phenyl]-6-thionitrosobenzotriazol-5-amine has a molecular weight of 791.93 g/mol, XLogP of 12.98, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-difluorophenyl)methyl]-4,7-bis[4-(N-phenylanilino)phenyl]-6-thionitrosobenzotriazol-5-amine is sourced from PubChem (CID 134292080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).