4-methyl-N-[4-[6-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinolin-6-yl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinolin-4-yl]phenyl]-N-(4-methylphenyl)aniline

C82H76B2N4O4 — CID 58789455

IUPAC4-methyl-N-[4-[6-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinolin-6-yl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinolin-4-yl]phenyl]-N-(4-methylphenyl)aniline
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc(-c3cc(-c4ccc(B5OC(C)(C)C(C)(C)O5)cc4)nc4ccc(-c5ccc6nc(-c7ccc(B8OC(C)(C)C(C)(C)O8)cc7)cc(-c7ccc(N(c8ccc(C)cc8)c8ccc(C)cc8)cc7)c6c5)cc34)cc2)cc1
InChIInChI=1S/C82H76B2N4O4/c1-53-13-35-65(36-14-53)87(66-37-15-54(2)16-38-66)69-43-25-57(26-44-69)71-51-77(59-21-31-63(32-22-59)83-89-79(5,6)80(7,8)90-83)85-75-47-29-61(49-73(71)75)62-30-48-76-74(50-62)72(52-78(86-76)60-23-33-64(34-24-60)84-91-81(9,10)82(11,12)92-84)58-27-45-70(46-28-58)88(67-39-17-55(3)18-40-67)68-41-19-56(4)20-42-68/h13-52H,1-12H3
InChIKeyVOCMPQWLMAMUKS-UHFFFAOYSA-N
MW1203.16 g/mol
LogP19.89
Rot. Bonds13

About 4-methyl-N-[4-[6-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinolin-6-yl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinolin-4-yl]phenyl]-N-(4-methylphenyl)aniline

4-methyl-N-[4-[6-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinolin-6-yl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinolin-4-yl]phenyl]-N-(4-methylphenyl)aniline (PubChem CID 58789455) has the molecular formula C82H76B2N4O4 and a molecular weight of 1203.16 g/mol. Its IUPAC name is 4-methyl-N-[4-[6-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinolin-6-yl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinolin-4-yl]phenyl]-N-(4-methylphenyl)aniline.

Molecular Properties

Compound Name4-methyl-N-[4-[6-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinolin-6-yl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinolin-4-yl]phenyl]-N-(4-methylphenyl)aniline
PubChem CID58789455
Molecular FormulaC82H76B2N4O4
Molecular Weight1203.16 g/mol
Exact Mass1202.61
IUPAC Name4-methyl-N-[4-[6-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinolin-6-yl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinolin-4-yl]phenyl]-N-(4-methylphenyl)aniline
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc(-c3cc(-c4ccc(B5OC(C)(C)C(C)(C)O5)cc4)nc4ccc(-c5ccc6nc(-c7ccc(B8OC(C)(C)C(C)(C)O8)cc7)cc(-c7ccc(N(c8ccc(C)cc8)c8ccc(C)cc8)cc7)c6c5)cc34)cc2)cc1
InChIInChI=1S/C82H76B2N4O4/c1-53-13-35-65(36-14-53)87(66-37-15-54(2)16-38-66)69-43-25-57(26-44-69)71-51-77(59-21-31-63(32-22-59)83-89-79(5,6)80(7,8)90-83)85-75-47-29-61(49-73(71)75)62-30-48-76-74(50-62)72(52-78(86-76)60-23-33-64(34-24-60)84-91-81(9,10)82(11,12)92-84)58-27-45-70(46-28-58)88(67-39-17-55(3)18-40-67)68-41-19-56(4)20-42-68/h13-52H,1-12H3
InChIKeyVOCMPQWLMAMUKS-UHFFFAOYSA-N
XLogP19.89
TPSA69.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001203.16
LogP ≤ 519.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-methyl-N-[4-[6-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinolin-6-yl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinolin-4-yl]phenyl]-N-(4-methylphenyl)aniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[4-[6-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinolin-6-yl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinolin-4-yl]phenyl]-N-(4-methylphenyl)aniline?
The IUPAC name of 4-methyl-N-[4-[6-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinolin-6-yl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinolin-4-yl]phenyl]-N-(4-methylphenyl)aniline (CID 58789455) is 4-methyl-N-[4-[6-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinolin-6-yl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinolin-4-yl]phenyl]-N-(4-methylphenyl)aniline.
What is the SMILES notation for 4-methyl-N-[4-[6-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinolin-6-yl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinolin-4-yl]phenyl]-N-(4-methylphenyl)aniline?
The canonical SMILES for 4-methyl-N-[4-[6-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinolin-6-yl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinolin-4-yl]phenyl]-N-(4-methylphenyl)aniline is Cc1ccc(N(c2ccc(C)cc2)c2ccc(-c3cc(-c4ccc(B5OC(C)(C)C(C)(C)O5)cc4)nc4ccc(-c5ccc6nc(-c7ccc(B8OC(C)(C)C(C)(C)O8)cc7)cc(-c7ccc(N(c8ccc(C)cc8)c8ccc(C)cc8)cc7)c6c5)cc34)cc2)cc1.
What is the InChIKey of 4-methyl-N-[4-[6-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinolin-6-yl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinolin-4-yl]phenyl]-N-(4-methylphenyl)aniline?
The InChIKey is VOCMPQWLMAMUKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H76B2N4O4/c1-53-13-35-65(36-14-53)87(66-37-15-54(2)16-38-66)69-43-25-57(26-44-69)71-51-77(59-21-31-63(32-22-59)83-89-79(5,6)80(7,8)90-83)85-75-47-29-61(49-73(71)75)62-30-48-76-74(50-62)72(52-78(86-76)60-23-33-64(34-24-60)84-91-81(9,10)82(11,12)92-84)58-27-45-70(46-28-58)88(67-39-17-55(3)18-40-67)68-41-19-56(4)20-42-68/h13-52H,1-12H3.
What are the key properties of 4-methyl-N-[4-[6-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinolin-6-yl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinolin-4-yl]phenyl]-N-(4-methylphenyl)aniline?
4-methyl-N-[4-[6-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinolin-6-yl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinolin-4-yl]phenyl]-N-(4-methylphenyl)aniline has a molecular weight of 1203.16 g/mol, XLogP of 19.89, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[4-[6-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinolin-6-yl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinolin-4-yl]phenyl]-N-(4-methylphenyl)aniline is sourced from PubChem (CID 58789455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).