N,N-bis[4-(4-tert-butylphenyl)phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;N-(4-bromophenyl)-4-(4-tert-butylphenyl)-N-[4-(4-tert-butylphenyl)phenyl]aniline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C94H112B3BrN2O6 — CID 160905957

IUPACN,N-bis[4-(4-tert-butylphenyl)phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;N-(4-bromophenyl)-4-(4-tert-butylphenyl)-N-[4-(4-tert-butylphenyl)phenyl]aniline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESCC(C)(C)c1ccc(-c2ccc(N(c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)c3ccc(-c4ccc(C(C)(C)C)cc4)cc3)cc2)cc1.CC(C)(C)c1ccc(-c2ccc(N(c3ccc(Br)cc3)c3ccc(-c4ccc(C(C)(C)C)cc4)cc3)cc2)cc1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C
InChIInChI=1S/C44H50BNO2.C38H38BrN.C12H24B2O4/c1-41(2,3)35-19-11-31(12-20-35)33-15-25-38(26-16-33)46(40-29-23-37(24-30-40)45-47-43(7,8)44(9,10)48-45)39-27-17-34(18-28-39)32-13-21-36(22-14-32)42(4,5)6;1-37(2,3)31-15-7-27(8-16-31)29-11-21-34(22-12-29)40(36-25-19-33(39)20-26-36)35-23-13-30(14-24-35)28-9-17-32(18-10-28)38(4,5)6;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h11-30H,1-10H3;7-26H,1-6H3;1-8H3
InChIKeySQDHXVCIZGULKC-UHFFFAOYSA-N
MW1478.28 g/mol
LogP25.48
Rot. Bonds12

About N,N-bis[4-(4-tert-butylphenyl)phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;N-(4-bromophenyl)-4-(4-tert-butylphenyl)-N-[4-(4-tert-butylphenyl)phenyl]aniline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

N,N-bis[4-(4-tert-butylphenyl)phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;N-(4-bromophenyl)-4-(4-tert-butylphenyl)-N-[4-(4-tert-butylphenyl)phenyl]aniline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 160905957) has the molecular formula C94H112B3BrN2O6 and a molecular weight of 1478.28 g/mol. Its IUPAC name is N,N-bis[4-(4-tert-butylphenyl)phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;N-(4-bromophenyl)-4-(4-tert-butylphenyl)-N-[4-(4-tert-butylphenyl)phenyl]aniline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

Compound NameN,N-bis[4-(4-tert-butylphenyl)phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;N-(4-bromophenyl)-4-(4-tert-butylphenyl)-N-[4-(4-tert-butylphenyl)phenyl]aniline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
PubChem CID160905957
Molecular FormulaC94H112B3BrN2O6
Molecular Weight1478.28 g/mol
Exact Mass1476.80
IUPAC NameN,N-bis[4-(4-tert-butylphenyl)phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;N-(4-bromophenyl)-4-(4-tert-butylphenyl)-N-[4-(4-tert-butylphenyl)phenyl]aniline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESCC(C)(C)c1ccc(-c2ccc(N(c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)c3ccc(-c4ccc(C(C)(C)C)cc4)cc3)cc2)cc1.CC(C)(C)c1ccc(-c2ccc(N(c3ccc(Br)cc3)c3ccc(-c4ccc(C(C)(C)C)cc4)cc3)cc2)cc1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C
InChIInChI=1S/C44H50BNO2.C38H38BrN.C12H24B2O4/c1-41(2,3)35-19-11-31(12-20-35)33-15-25-38(26-16-33)46(40-29-23-37(24-30-40)45-47-43(7,8)44(9,10)48-45)39-27-17-34(18-28-39)32-13-21-36(22-14-32)42(4,5)6;1-37(2,3)31-15-7-27(8-16-31)29-11-21-34(22-12-29)40(36-25-19-33(39)20-26-36)35-23-13-30(14-24-35)28-9-17-32(18-10-28)38(4,5)6;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h11-30H,1-10H3;7-26H,1-6H3;1-8H3
InChIKeySQDHXVCIZGULKC-UHFFFAOYSA-N
XLogP25.48
TPSA61.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms106
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001478.28
LogP ≤ 525.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N,N-bis[4-(4-tert-butylphenyl)phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;N-(4-bromophenyl)-4-(4-tert-butylphenyl)-N-[4-(4-tert-butylphenyl)phenyl]aniline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane with MolForge

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Related Compounds

CID 158956097
CID 158956097
1-bromo-4-phenylbenzene;methane;4,4,5,5-tetramethyl-2-(4-phenylphenyl)-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;iodide
CID 158116304
N-(4-bromophenyl)-2-methyl-N-(2-methylphenyl)aniline;2-methyl-N-(2-methylphenyl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 159150809
4-bromo-N,N-diphenylaniline;4-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-N,N-diphenylaniline;3,6-ditert-butyl-9-(4-hexylphenyl)carbazole;3,6-ditert-butyl-9-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 157305999
N-(4-methylphenyl)-N-(4-phenylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 140957040
4-[4-(4-aminophenyl)phenyl]aniline;1,4-dibromobenzene;sulfane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 161154538
N,N-bis(4-methylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;N-(4-bromophenyl)-4-methyl-N-(4-methylphenyl)aniline;N-[4-(3-bromophenyl)phenyl]-4-methyl-N-(4-methylphenyl)aniline;4-methyl-N-[4-[3-[[3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]-diphenylsilyl]phenyl]phenyl]-N-(4-methylphenyl)aniline;4-methyl-N-(4-methylphenyl)-N-phenylaniline
CID 161419120
N-[4-(4-butylphenyl)phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline
CID 153472793
N,N-bis(4-phenylphenyl)-3-[3-phenyl-5-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline;N,N-bis(4-phenylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;N,N-bis(4-phenylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;1,3-dibromo-5-phenylbenzene
CID 159713741
N,N-dimethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-amine
CID 68736833
N,N-bis(4-phenylphenyl)-4-(4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolan-2-yl)aniline
CID 174115756
N-(4-phenylphenyl)-N-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]naphthalen-2-amine
CID 90305757

Frequently Asked Questions

What is the IUPAC name of N,N-bis[4-(4-tert-butylphenyl)phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;N-(4-bromophenyl)-4-(4-tert-butylphenyl)-N-[4-(4-tert-butylphenyl)phenyl]aniline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The IUPAC name of N,N-bis[4-(4-tert-butylphenyl)phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;N-(4-bromophenyl)-4-(4-tert-butylphenyl)-N-[4-(4-tert-butylphenyl)phenyl]aniline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 160905957) is N,N-bis[4-(4-tert-butylphenyl)phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;N-(4-bromophenyl)-4-(4-tert-butylphenyl)-N-[4-(4-tert-butylphenyl)phenyl]aniline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.
What is the SMILES notation for N,N-bis[4-(4-tert-butylphenyl)phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;N-(4-bromophenyl)-4-(4-tert-butylphenyl)-N-[4-(4-tert-butylphenyl)phenyl]aniline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The canonical SMILES for N,N-bis[4-(4-tert-butylphenyl)phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;N-(4-bromophenyl)-4-(4-tert-butylphenyl)-N-[4-(4-tert-butylphenyl)phenyl]aniline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is CC(C)(C)c1ccc(-c2ccc(N(c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)c3ccc(-c4ccc(C(C)(C)C)cc4)cc3)cc2)cc1.CC(C)(C)c1ccc(-c2ccc(N(c3ccc(Br)cc3)c3ccc(-c4ccc(C(C)(C)C)cc4)cc3)cc2)cc1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.
What is the InChIKey of N,N-bis[4-(4-tert-butylphenyl)phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;N-(4-bromophenyl)-4-(4-tert-butylphenyl)-N-[4-(4-tert-butylphenyl)phenyl]aniline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The InChIKey is SQDHXVCIZGULKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H50BNO2.C38H38BrN.C12H24B2O4/c1-41(2,3)35-19-11-31(12-20-35)33-15-25-38(26-16-33)46(40-29-23-37(24-30-40)45-47-43(7,8)44(9,10)48-45)39-27-17-34(18-28-39)32-13-21-36(22-14-32)42(4,5)6;1-37(2,3)31-15-7-27(8-16-31)29-11-21-34(22-12-29)40(36-25-19-33(39)20-26-36)35-23-13-30(14-24-35)28-9-17-32(18-10-28)38(4,5)6;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h11-30H,1-10H3;7-26H,1-6H3;1-8H3.
What are the key properties of N,N-bis[4-(4-tert-butylphenyl)phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;N-(4-bromophenyl)-4-(4-tert-butylphenyl)-N-[4-(4-tert-butylphenyl)phenyl]aniline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
N,N-bis[4-(4-tert-butylphenyl)phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;N-(4-bromophenyl)-4-(4-tert-butylphenyl)-N-[4-(4-tert-butylphenyl)phenyl]aniline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 1478.28 g/mol, XLogP of 25.48, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis[4-(4-tert-butylphenyl)phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;N-(4-bromophenyl)-4-(4-tert-butylphenyl)-N-[4-(4-tert-butylphenyl)phenyl]aniline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 160905957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).