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

C138H161B3BrN5O6 — CID 157305999

IUPAC4-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
SMILESBrc1ccc(N(c2ccccc2)c2ccccc2)cc1.CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1.CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CCCCCCc1ccc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)cc1
InChIInChI=1S/C44H42N2.C32H40BNO2.C32H41N.C18H14BrN.C12H24B2O4/c1-43(2,3)33-21-27-41-39(29-33)40-30-34(44(4,5)6)22-28-42(40)46(41)38-25-19-32(20-26-38)31-17-23-37(24-18-31)45(35-13-9-7-10-14-35)36-15-11-8-12-16-36;1-29(2,3)21-11-17-27-25(19-21)26-20-22(30(4,5)6)12-18-28(26)34(27)24-15-13-23(14-16-24)33-35-31(7,8)32(9,10)36-33;1-8-9-10-11-12-23-13-17-26(18-14-23)33-29-19-15-24(31(2,3)4)21-27(29)28-22-25(32(5,6)7)16-20-30(28)33;19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h7-30H,1-6H3;11-20H,1-10H3;13-22H,8-12H2,1-7H3;1-14H;1-8H3
InChIKeyBCMBHNPUUVZFFS-UHFFFAOYSA-N
MW2098.17 g/mol
LogP37.86
Rot. Bonds17

About 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

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 (PubChem CID 157305999) has the molecular formula C138H161B3BrN5O6 and a molecular weight of 2098.17 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID157305999
Molecular FormulaC138H161B3BrN5O6
Molecular Weight2098.17 g/mol
Exact Mass2096.19
IUPAC Name4-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
SMILESBrc1ccc(N(c2ccccc2)c2ccccc2)cc1.CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1.CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CCCCCCc1ccc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)cc1
InChIInChI=1S/C44H42N2.C32H40BNO2.C32H41N.C18H14BrN.C12H24B2O4/c1-43(2,3)33-21-27-41-39(29-33)40-30-34(44(4,5)6)22-28-42(40)46(41)38-25-19-32(20-26-38)31-17-23-37(24-18-31)45(35-13-9-7-10-14-35)36-15-11-8-12-16-36;1-29(2,3)21-11-17-27-25(19-21)26-20-22(30(4,5)6)12-18-28(26)34(27)24-15-13-23(14-16-24)33-35-31(7,8)32(9,10)36-33;1-8-9-10-11-12-23-13-17-26(18-14-23)33-29-19-15-24(31(2,3)4)21-27(29)28-22-25(32(5,6)7)16-20-30(28)33;19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h7-30H,1-6H3;11-20H,1-10H3;13-22H,8-12H2,1-7H3;1-14H;1-8H3
InChIKeyBCMBHNPUUVZFFS-UHFFFAOYSA-N
XLogP37.86
TPSA76.65 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms153
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002098.17
LogP ≤ 537.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

N-[4-[4-(3,6-dihexylcarbazol-9-yl)phenyl]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 170936081
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
N,N-bis(4-chlorophenyl)-4-(9H-fluoren-2-yl)aniline;N,N-bis(4-chlorophenyl)-4-[9-(4-hexylphenyl)carbazol-2-yl]aniline;N,N-bis(4-chlorophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;2-bromo-9H-carbazole;1-bromo-4-hexylbenzene;N-[4-[9-(4-hexylphenyl)carbazol-2-yl]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;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 160904288
6-bromo-9-(4-hexylphenyl)-N-(4-methylphenyl)-N-phenylcarbazol-3-amine
CID 135167848
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
18-tert-butyl-N,N,14-tris(4-tert-butylphenyl)-11-(3,5-dibromophenyl)-8-(4-hexylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine;18-tert-butyl-N,N,14-tris(4-tert-butylphenyl)-8-(4-hexylphenyl)-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine
CID 159189304
4-N-[6-tert-butyl-9-(4-phenylphenyl)carbazol-3-yl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine
CID 59844233
1-N,3-N-bis[4-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]phenyl]-1-N,3-N-diphenylbenzene-1,3-diamine
CID 59816003
4-(4-carbazol-9-ylphenyl)-N-[4-[4-(N-[4-(4-carbazol-9-ylphenyl)phenyl]anilino)phenyl]phenyl]-N-phenylaniline;N-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-4-[4-(N-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]anilino)phenyl]-N-phenylaniline;N-[4-(3,6-diethylcarbazol-9-yl)phenyl]-4-[4-(N-[4-(3,6-diethylcarbazol-9-yl)phenyl]anilino)phenyl]-N-phenylaniline
CID 160593676
CID 158956097
CID 158956097
N,N-bis(4-bromophenyl)-4-(9-phenylcarbazol-3-yl)aniline;2-[2,5-bis(hex-5-enyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 167642117
4,10-bis(9-phenylcarbazol-3-yl)-7-[4-(9-phenylcarbazol-3-yl)phenyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene;4,10-dibromo-7-[4-(9-phenylcarbazol-3-yl)phenyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene;N,N-diphenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 159609708

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Brc1ccc(N(c2ccccc2)c2ccccc2)cc1.CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1.CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CCCCCCc1ccc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)cc1.
What is the InChIKey of 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?
The InChIKey is BCMBHNPUUVZFFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H42N2.C32H40BNO2.C32H41N.C18H14BrN.C12H24B2O4/c1-43(2,3)33-21-27-41-39(29-33)40-30-34(44(4,5)6)22-28-42(40)46(41)38-25-19-32(20-26-38)31-17-23-37(24-18-31)45(35-13-9-7-10-14-35)36-15-11-8-12-16-36;1-29(2,3)21-11-17-27-25(19-21)26-20-22(30(4,5)6)12-18-28(26)34(27)24-15-13-23(14-16-24)33-35-31(7,8)32(9,10)36-33;1-8-9-10-11-12-23-13-17-26(18-14-23)33-29-19-15-24(31(2,3)4)21-27(29)28-22-25(32(5,6)7)16-20-30(28)33;19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h7-30H,1-6H3;11-20H,1-10H3;13-22H,8-12H2,1-7H3;1-14H;1-8H3.
What are the key properties of 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?
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 has a molecular weight of 2098.17 g/mol, XLogP of 37.86, 17 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157305999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).