4-[[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-[2,4,6-tri(propan-2-yl)phenyl]boranyl]-N,N-bis(4-methylphenyl)aniline

C55H59BN2 — CID 101493327

IUPAC4-[[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-[2,4,6-tri(propan-2-yl)phenyl]boranyl]-N,N-bis(4-methylphenyl)aniline
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc(B(c3ccc(N(c4ccc(C)cc4)c4ccc(C)cc4)cc3)c3c(C(C)C)cc(C(C)C)cc3C(C)C)cc2)cc1
InChIInChI=1S/C55H59BN2/c1-37(2)44-35-53(38(3)4)55(54(36-44)39(5)6)56(45-19-31-51(32-20-45)57(47-23-11-40(7)12-24-47)48-25-13-41(8)14-26-48)46-21-33-52(34-22-46)58(49-27-15-42(9)16-28-49)50-29-17-43(10)18-30-50/h11-39H,1-10H3
InChIKeyLIJONGJMOOZEKA-UHFFFAOYSA-N
MW758.90 g/mol
LogP13.75
Rot. Bonds12

About 4-[[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-[2,4,6-tri(propan-2-yl)phenyl]boranyl]-N,N-bis(4-methylphenyl)aniline

4-[[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-[2,4,6-tri(propan-2-yl)phenyl]boranyl]-N,N-bis(4-methylphenyl)aniline (PubChem CID 101493327) has the molecular formula C55H59BN2 and a molecular weight of 758.90 g/mol. Its IUPAC name is 4-[[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-[2,4,6-tri(propan-2-yl)phenyl]boranyl]-N,N-bis(4-methylphenyl)aniline.

Molecular Properties

Compound Name4-[[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-[2,4,6-tri(propan-2-yl)phenyl]boranyl]-N,N-bis(4-methylphenyl)aniline
PubChem CID101493327
Molecular FormulaC55H59BN2
Molecular Weight758.90 g/mol
Exact Mass758.48
IUPAC Name4-[[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-[2,4,6-tri(propan-2-yl)phenyl]boranyl]-N,N-bis(4-methylphenyl)aniline
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc(B(c3ccc(N(c4ccc(C)cc4)c4ccc(C)cc4)cc3)c3c(C(C)C)cc(C(C)C)cc3C(C)C)cc2)cc1
InChIInChI=1S/C55H59BN2/c1-37(2)44-35-53(38(3)4)55(54(36-44)39(5)6)56(45-19-31-51(32-20-45)57(47-23-11-40(7)12-24-47)48-25-13-41(8)14-26-48)46-21-33-52(34-22-46)58(49-27-15-42(9)16-28-49)50-29-17-43(10)18-30-50/h11-39H,1-10H3
InChIKeyLIJONGJMOOZEKA-UHFFFAOYSA-N
XLogP13.75
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.90
LogP ≤ 513.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 4-[[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-[2,4,6-tri(propan-2-yl)phenyl]boranyl]-N,N-bis(4-methylphenyl)aniline?
The IUPAC name of 4-[[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-[2,4,6-tri(propan-2-yl)phenyl]boranyl]-N,N-bis(4-methylphenyl)aniline (CID 101493327) is 4-[[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-[2,4,6-tri(propan-2-yl)phenyl]boranyl]-N,N-bis(4-methylphenyl)aniline.
What is the SMILES notation for 4-[[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-[2,4,6-tri(propan-2-yl)phenyl]boranyl]-N,N-bis(4-methylphenyl)aniline?
The canonical SMILES for 4-[[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-[2,4,6-tri(propan-2-yl)phenyl]boranyl]-N,N-bis(4-methylphenyl)aniline is Cc1ccc(N(c2ccc(C)cc2)c2ccc(B(c3ccc(N(c4ccc(C)cc4)c4ccc(C)cc4)cc3)c3c(C(C)C)cc(C(C)C)cc3C(C)C)cc2)cc1.
What is the InChIKey of 4-[[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-[2,4,6-tri(propan-2-yl)phenyl]boranyl]-N,N-bis(4-methylphenyl)aniline?
The InChIKey is LIJONGJMOOZEKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H59BN2/c1-37(2)44-35-53(38(3)4)55(54(36-44)39(5)6)56(45-19-31-51(32-20-45)57(47-23-11-40(7)12-24-47)48-25-13-41(8)14-26-48)46-21-33-52(34-22-46)58(49-27-15-42(9)16-28-49)50-29-17-43(10)18-30-50/h11-39H,1-10H3.
What are the key properties of 4-[[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-[2,4,6-tri(propan-2-yl)phenyl]boranyl]-N,N-bis(4-methylphenyl)aniline?
4-[[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-[2,4,6-tri(propan-2-yl)phenyl]boranyl]-N,N-bis(4-methylphenyl)aniline has a molecular weight of 758.90 g/mol, XLogP of 13.75, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-[2,4,6-tri(propan-2-yl)phenyl]boranyl]-N,N-bis(4-methylphenyl)aniline is sourced from PubChem (CID 101493327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).