tris[4-(3-methoxy-N-(3-methoxyphenyl)anilino)phenyl]-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]boranuide

C80H72BN4O6- — CID 158446549

IUPACtris[4-(3-methoxy-N-(3-methoxyphenyl)anilino)phenyl]-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]boranuide
SMILESCOc1cccc(N(c2ccc([B-](c3ccc(N(c4cccc(C)c4)c4cccc(C)c4)cc3)(c3ccc(N(c4cccc(OC)c4)c4cccc(OC)c4)cc3)c3ccc(N(c4cccc(OC)c4)c4cccc(OC)c4)cc3)cc2)c2cccc(OC)c2)c1
InChIInChI=1S/C80H72BN4O6/c1-57-17-9-19-67(49-57)82(68-20-10-18-58(2)50-68)63-41-33-59(34-42-63)81(60-35-43-64(44-36-60)83(69-21-11-27-75(51-69)86-3)70-22-12-28-76(52-70)87-4,61-37-45-65(46-38-61)84(71-23-13-29-77(53-71)88-5)72-24-14-30-78(54-72)89-6)62-39-47-66(48-40-62)85(73-25-15-31-79(55-73)90-7)74-26-16-32-80(56-74)91-8/h9-56H,1-8H3/q-1
InChIKeyYCJZMIJFRRXLEU-UHFFFAOYSA-N
MW1196.29 g/mol
LogP17.61
Rot. Bonds22

About tris[4-(3-methoxy-N-(3-methoxyphenyl)anilino)phenyl]-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]boranuide

tris[4-(3-methoxy-N-(3-methoxyphenyl)anilino)phenyl]-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]boranuide (PubChem CID 158446549) has the molecular formula C80H72BN4O6- and a molecular weight of 1196.29 g/mol. Its IUPAC name is tris[4-(3-methoxy-N-(3-methoxyphenyl)anilino)phenyl]-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]boranuide.

Molecular Properties

Compound Nametris[4-(3-methoxy-N-(3-methoxyphenyl)anilino)phenyl]-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]boranuide
PubChem CID158446549
Molecular FormulaC80H72BN4O6-
Molecular Weight1196.29 g/mol
Exact Mass1195.56
IUPAC Nametris[4-(3-methoxy-N-(3-methoxyphenyl)anilino)phenyl]-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]boranuide
SMILESCOc1cccc(N(c2ccc([B-](c3ccc(N(c4cccc(C)c4)c4cccc(C)c4)cc3)(c3ccc(N(c4cccc(OC)c4)c4cccc(OC)c4)cc3)c3ccc(N(c4cccc(OC)c4)c4cccc(OC)c4)cc3)cc2)c2cccc(OC)c2)c1
InChIInChI=1S/C80H72BN4O6/c1-57-17-9-19-67(49-57)82(68-20-10-18-58(2)50-68)63-41-33-59(34-42-63)81(60-35-43-64(44-36-60)83(69-21-11-27-75(51-69)86-3)70-22-12-28-76(52-70)87-4,61-37-45-65(46-38-61)84(71-23-13-29-77(53-71)88-5)72-24-14-30-78(54-72)89-6)62-39-47-66(48-40-62)85(73-25-15-31-79(55-73)90-7)74-26-16-32-80(56-74)91-8/h9-56H,1-8H3/q-1
InChIKeyYCJZMIJFRRXLEU-UHFFFAOYSA-N
XLogP17.61
TPSA68.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms91
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001196.29
LogP ≤ 517.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tris[4-(3-methoxy-N-(3-methoxyphenyl)anilino)phenyl]-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]boranuide?
The IUPAC name of tris[4-(3-methoxy-N-(3-methoxyphenyl)anilino)phenyl]-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]boranuide (CID 158446549) is tris[4-(3-methoxy-N-(3-methoxyphenyl)anilino)phenyl]-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]boranuide.
What is the SMILES notation for tris[4-(3-methoxy-N-(3-methoxyphenyl)anilino)phenyl]-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]boranuide?
The canonical SMILES for tris[4-(3-methoxy-N-(3-methoxyphenyl)anilino)phenyl]-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]boranuide is COc1cccc(N(c2ccc([B-](c3ccc(N(c4cccc(C)c4)c4cccc(C)c4)cc3)(c3ccc(N(c4cccc(OC)c4)c4cccc(OC)c4)cc3)c3ccc(N(c4cccc(OC)c4)c4cccc(OC)c4)cc3)cc2)c2cccc(OC)c2)c1.
What is the InChIKey of tris[4-(3-methoxy-N-(3-methoxyphenyl)anilino)phenyl]-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]boranuide?
The InChIKey is YCJZMIJFRRXLEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H72BN4O6/c1-57-17-9-19-67(49-57)82(68-20-10-18-58(2)50-68)63-41-33-59(34-42-63)81(60-35-43-64(44-36-60)83(69-21-11-27-75(51-69)86-3)70-22-12-28-76(52-70)87-4,61-37-45-65(46-38-61)84(71-23-13-29-77(53-71)88-5)72-24-14-30-78(54-72)89-6)62-39-47-66(48-40-62)85(73-25-15-31-79(55-73)90-7)74-26-16-32-80(56-74)91-8/h9-56H,1-8H3/q-1.
What are the key properties of tris[4-(3-methoxy-N-(3-methoxyphenyl)anilino)phenyl]-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]boranuide?
tris[4-(3-methoxy-N-(3-methoxyphenyl)anilino)phenyl]-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]boranuide has a molecular weight of 1196.29 g/mol, XLogP of 17.61, 22 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tris[4-(3-methoxy-N-(3-methoxyphenyl)anilino)phenyl]-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]boranuide is sourced from PubChem (CID 158446549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).