2-N,2-N,3-N,3-N-tetraphenyl-6-[10-(N-phenylanilino)anthracen-9-yl]-1-benzofuran-2,3-diamine

C58H41N3O — CID 58836122

IUPAC2-N,2-N,3-N,3-N-tetraphenyl-6-[10-(N-phenylanilino)anthracen-9-yl]-1-benzofuran-2,3-diamine
SMILESc1ccc(N(c2ccccc2)c2oc3cc(-c4c5ccccc5c(N(c5ccccc5)c5ccccc5)c5ccccc45)ccc3c2N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C58H41N3O/c1-7-23-43(24-8-1)59(44-25-9-2-10-26-44)56-51-37-21-19-35-49(51)55(50-36-20-22-38-52(50)56)42-39-40-53-54(41-42)62-58(61(47-31-15-5-16-32-47)48-33-17-6-18-34-48)57(53)60(45-27-11-3-12-28-45)46-29-13-4-14-30-46/h1-41H
InChIKeyYJGKLHJRMCTQMI-UHFFFAOYSA-N
MW795.99 g/mol
LogP16.82
Rot. Bonds10

About 2-N,2-N,3-N,3-N-tetraphenyl-6-[10-(N-phenylanilino)anthracen-9-yl]-1-benzofuran-2,3-diamine

2-N,2-N,3-N,3-N-tetraphenyl-6-[10-(N-phenylanilino)anthracen-9-yl]-1-benzofuran-2,3-diamine (PubChem CID 58836122) has the molecular formula C58H41N3O and a molecular weight of 795.99 g/mol. Its IUPAC name is 2-N,2-N,3-N,3-N-tetraphenyl-6-[10-(N-phenylanilino)anthracen-9-yl]-1-benzofuran-2,3-diamine.

Molecular Properties

Compound Name2-N,2-N,3-N,3-N-tetraphenyl-6-[10-(N-phenylanilino)anthracen-9-yl]-1-benzofuran-2,3-diamine
PubChem CID58836122
Molecular FormulaC58H41N3O
Molecular Weight795.99 g/mol
Exact Mass795.32
IUPAC Name2-N,2-N,3-N,3-N-tetraphenyl-6-[10-(N-phenylanilino)anthracen-9-yl]-1-benzofuran-2,3-diamine
SMILESc1ccc(N(c2ccccc2)c2oc3cc(-c4c5ccccc5c(N(c5ccccc5)c5ccccc5)c5ccccc45)ccc3c2N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C58H41N3O/c1-7-23-43(24-8-1)59(44-25-9-2-10-26-44)56-51-37-21-19-35-49(51)55(50-36-20-22-38-52(50)56)42-39-40-53-54(41-42)62-58(61(47-31-15-5-16-32-47)48-33-17-6-18-34-48)57(53)60(45-27-11-3-12-28-45)46-29-13-4-14-30-46/h1-41H
InChIKeyYJGKLHJRMCTQMI-UHFFFAOYSA-N
XLogP16.82
TPSA22.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.99
LogP ≤ 516.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N,2-N,3-N,3-N-tetraphenyl-6-[10-(N-phenylanilino)anthracen-9-yl]-1-benzofuran-2,3-diamine?
The IUPAC name of 2-N,2-N,3-N,3-N-tetraphenyl-6-[10-(N-phenylanilino)anthracen-9-yl]-1-benzofuran-2,3-diamine (CID 58836122) is 2-N,2-N,3-N,3-N-tetraphenyl-6-[10-(N-phenylanilino)anthracen-9-yl]-1-benzofuran-2,3-diamine.
What is the SMILES notation for 2-N,2-N,3-N,3-N-tetraphenyl-6-[10-(N-phenylanilino)anthracen-9-yl]-1-benzofuran-2,3-diamine?
The canonical SMILES for 2-N,2-N,3-N,3-N-tetraphenyl-6-[10-(N-phenylanilino)anthracen-9-yl]-1-benzofuran-2,3-diamine is c1ccc(N(c2ccccc2)c2oc3cc(-c4c5ccccc5c(N(c5ccccc5)c5ccccc5)c5ccccc45)ccc3c2N(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-N,2-N,3-N,3-N-tetraphenyl-6-[10-(N-phenylanilino)anthracen-9-yl]-1-benzofuran-2,3-diamine?
The InChIKey is YJGKLHJRMCTQMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H41N3O/c1-7-23-43(24-8-1)59(44-25-9-2-10-26-44)56-51-37-21-19-35-49(51)55(50-36-20-22-38-52(50)56)42-39-40-53-54(41-42)62-58(61(47-31-15-5-16-32-47)48-33-17-6-18-34-48)57(53)60(45-27-11-3-12-28-45)46-29-13-4-14-30-46/h1-41H.
What are the key properties of 2-N,2-N,3-N,3-N-tetraphenyl-6-[10-(N-phenylanilino)anthracen-9-yl]-1-benzofuran-2,3-diamine?
2-N,2-N,3-N,3-N-tetraphenyl-6-[10-(N-phenylanilino)anthracen-9-yl]-1-benzofuran-2,3-diamine has a molecular weight of 795.99 g/mol, XLogP of 16.82, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,2-N,3-N,3-N-tetraphenyl-6-[10-(N-phenylanilino)anthracen-9-yl]-1-benzofuran-2,3-diamine is sourced from PubChem (CID 58836122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).