N,N-bis(4-bromophenyl)-4-[3-[9-[4-(2-methylpropyl)phenyl]fluoren-9-yl]phenyl]aniline;1-bromo-4-butylbenzene;(4-butylphenyl)boronic acid;4-(4-butylphenyl)-N-[4-[4-[9-[4-(4-butylphenyl)phenyl]fluoren-9-yl]phenyl]phenyl]-N-[4-[3-[9-[4-(2-methylpropyl)phenyl]fluoren-9-yl]phenyl]phenyl]aniline;4,4,5,5-tetramethyl-2-[4-[9-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]fluoren-9-yl]phenyl]-1,3,2-dioxaborolane

C196H184B3Br3N2O6 — CID 162126079

IUPACN,N-bis(4-bromophenyl)-4-[3-[9-[4-(2-methylpropyl)phenyl]fluoren-9-yl]phenyl]aniline;1-bromo-4-butylbenzene;(4-butylphenyl)boronic acid;4-(4-butylphenyl)-N-[4-[4-[9-[4-(4-butylphenyl)phenyl]fluoren-9-yl]phenyl]phenyl]-N-[4-[3-[9-[4-(2-methylpropyl)phenyl]fluoren-9-yl]phenyl]phenyl]aniline;4,4,5,5-tetramethyl-2-[4-[9-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]fluoren-9-yl]phenyl]-1,3,2-dioxaborolane
SMILESCC(C)Cc1ccc(C2(c3cccc(-c4ccc(N(c5ccc(Br)cc5)c5ccc(Br)cc5)cc4)c3)c3ccccc3-c3ccccc32)cc1.CC1(C)OB(c2ccc(C3(c4ccc(B5OC(C)(C)C(C)(C)O5)cc4)c4ccccc4-c4ccccc43)cc2)OC1(C)C.CCCCc1ccc(-c2ccc(N(c3ccc(-c4ccc(C5(c6ccc(-c7ccc(CCCC)cc7)cc6)c6ccccc6-c6ccccc65)cc4)cc3)c3ccc(-c4cccc(C5(c6ccc(CC(C)C)cc6)c6ccccc6-c6ccccc65)c4)cc3)cc2)cc1.CCCCc1ccc(B(O)O)cc1.CCCCc1ccc(Br)cc1
InChIInChI=1S/C92H79N.C47H37Br2N.C37H40B2O4.C10H15BO2.C10H13Br/c1-5-7-18-65-30-36-68(37-31-65)70-40-52-77(53-41-70)91(87-26-13-9-22-83(87)84-23-10-14-27-88(84)91)78-54-42-71(43-55-78)73-46-58-81(59-47-73)93(80-56-44-72(45-57-80)69-38-32-66(33-39-69)19-8-6-2)82-60-48-74(49-61-82)75-20-17-21-79(63-75)92(76-50-34-67(35-51-76)62-64(3)4)89-28-15-11-24-85(89)86-25-12-16-29-90(86)92;1-32(2)30-33-14-18-36(19-15-33)47(45-12-5-3-10-43(45)44-11-4-6-13-46(44)47)37-9-7-8-35(31-37)34-16-24-40(25-17-34)50(41-26-20-38(48)21-27-41)42-28-22-39(49)23-29-42;1-33(2)34(3,4)41-38(40-33)27-21-17-25(18-22-27)37(31-15-11-9-13-29(31)30-14-10-12-16-32(30)37)26-19-23-28(24-20-26)39-42-35(5,6)36(7,8)43-39;1-2-3-4-9-5-7-10(8-6-9)11(12)13;1-2-3-4-9-5-7-10(11)8-6-9/h9-17,20-61,63-64H,5-8,18-19,62H2,1-4H3;3-29,31-32H,30H2,1-2H3;9-24H,1-8H3;5-8,12-13H,2-4H2,1H3;5-8H,2-4H2,1H3
InChIKeyZIAVTSMTAMIGFC-UHFFFAOYSA-N
MW2935.78 g/mol
LogP49.49
Rot. Bonds38

About N,N-bis(4-bromophenyl)-4-[3-[9-[4-(2-methylpropyl)phenyl]fluoren-9-yl]phenyl]aniline;1-bromo-4-butylbenzene;(4-butylphenyl)boronic acid;4-(4-butylphenyl)-N-[4-[4-[9-[4-(4-butylphenyl)phenyl]fluoren-9-yl]phenyl]phenyl]-N-[4-[3-[9-[4-(2-methylpropyl)phenyl]fluoren-9-yl]phenyl]phenyl]aniline;4,4,5,5-tetramethyl-2-[4-[9-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]fluoren-9-yl]phenyl]-1,3,2-dioxaborolane

N,N-bis(4-bromophenyl)-4-[3-[9-[4-(2-methylpropyl)phenyl]fluoren-9-yl]phenyl]aniline;1-bromo-4-butylbenzene;(4-butylphenyl)boronic acid;4-(4-butylphenyl)-N-[4-[4-[9-[4-(4-butylphenyl)phenyl]fluoren-9-yl]phenyl]phenyl]-N-[4-[3-[9-[4-(2-methylpropyl)phenyl]fluoren-9-yl]phenyl]phenyl]aniline;4,4,5,5-tetramethyl-2-[4-[9-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]fluoren-9-yl]phenyl]-1,3,2-dioxaborolane (PubChem CID 162126079) has the molecular formula C196H184B3Br3N2O6 and a molecular weight of 2935.78 g/mol. Its IUPAC name is N,N-bis(4-bromophenyl)-4-[3-[9-[4-(2-methylpropyl)phenyl]fluoren-9-yl]phenyl]aniline;1-bromo-4-butylbenzene;(4-butylphenyl)boronic acid;4-(4-butylphenyl)-N-[4-[4-[9-[4-(4-butylphenyl)phenyl]fluoren-9-yl]phenyl]phenyl]-N-[4-[3-[9-[4-(2-methylpropyl)phenyl]fluoren-9-yl]phenyl]phenyl]aniline;4,4,5,5-tetramethyl-2-[4-[9-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]fluoren-9-yl]phenyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound NameN,N-bis(4-bromophenyl)-4-[3-[9-[4-(2-methylpropyl)phenyl]fluoren-9-yl]phenyl]aniline;1-bromo-4-butylbenzene;(4-butylphenyl)boronic acid;4-(4-butylphenyl)-N-[4-[4-[9-[4-(4-butylphenyl)phenyl]fluoren-9-yl]phenyl]phenyl]-N-[4-[3-[9-[4-(2-methylpropyl)phenyl]fluoren-9-yl]phenyl]phenyl]aniline;4,4,5,5-tetramethyl-2-[4-[9-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]fluoren-9-yl]phenyl]-1,3,2-dioxaborolane
PubChem CID162126079
Molecular FormulaC196H184B3Br3N2O6
Molecular Weight2935.78 g/mol
Exact Mass2931.20
IUPAC NameN,N-bis(4-bromophenyl)-4-[3-[9-[4-(2-methylpropyl)phenyl]fluoren-9-yl]phenyl]aniline;1-bromo-4-butylbenzene;(4-butylphenyl)boronic acid;4-(4-butylphenyl)-N-[4-[4-[9-[4-(4-butylphenyl)phenyl]fluoren-9-yl]phenyl]phenyl]-N-[4-[3-[9-[4-(2-methylpropyl)phenyl]fluoren-9-yl]phenyl]phenyl]aniline;4,4,5,5-tetramethyl-2-[4-[9-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]fluoren-9-yl]phenyl]-1,3,2-dioxaborolane
SMILESCC(C)Cc1ccc(C2(c3cccc(-c4ccc(N(c5ccc(Br)cc5)c5ccc(Br)cc5)cc4)c3)c3ccccc3-c3ccccc32)cc1.CC1(C)OB(c2ccc(C3(c4ccc(B5OC(C)(C)C(C)(C)O5)cc4)c4ccccc4-c4ccccc43)cc2)OC1(C)C.CCCCc1ccc(-c2ccc(N(c3ccc(-c4ccc(C5(c6ccc(-c7ccc(CCCC)cc7)cc6)c6ccccc6-c6ccccc65)cc4)cc3)c3ccc(-c4cccc(C5(c6ccc(CC(C)C)cc6)c6ccccc6-c6ccccc65)c4)cc3)cc2)cc1.CCCCc1ccc(B(O)O)cc1.CCCCc1ccc(Br)cc1
InChIInChI=1S/C92H79N.C47H37Br2N.C37H40B2O4.C10H15BO2.C10H13Br/c1-5-7-18-65-30-36-68(37-31-65)70-40-52-77(53-41-70)91(87-26-13-9-22-83(87)84-23-10-14-27-88(84)91)78-54-42-71(43-55-78)73-46-58-81(59-47-73)93(80-56-44-72(45-57-80)69-38-32-66(33-39-69)19-8-6-2)82-60-48-74(49-61-82)75-20-17-21-79(63-75)92(76-50-34-67(35-51-76)62-64(3)4)89-28-15-11-24-85(89)86-25-12-16-29-90(86)92;1-32(2)30-33-14-18-36(19-15-33)47(45-12-5-3-10-43(45)44-11-4-6-13-46(44)47)37-9-7-8-35(31-37)34-16-24-40(25-17-34)50(41-26-20-38(48)21-27-41)42-28-22-39(49)23-29-42;1-33(2)34(3,4)41-38(40-33)27-21-17-25(18-22-27)37(31-15-11-9-13-29(31)30-14-10-12-16-32(30)37)26-19-23-28(24-20-26)39-42-35(5,6)36(7,8)43-39;1-2-3-4-9-5-7-10(8-6-9)11(12)13;1-2-3-4-9-5-7-10(11)8-6-9/h9-17,20-61,63-64H,5-8,18-19,62H2,1-4H3;3-29,31-32H,30H2,1-2H3;9-24H,1-8H3;5-8,12-13H,2-4H2,1H3;5-8H,2-4H2,1H3
InChIKeyZIAVTSMTAMIGFC-UHFFFAOYSA-N
XLogP49.49
TPSA83.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds38
Heavy Atoms210
Complexity

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002935.78
LogP ≤ 549.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N,N-bis(4-bromophenyl)-4-[3-[9-[4-(2-methylpropyl)phenyl]fluoren-9-yl]phenyl]aniline;1-bromo-4-butylbenzene;(4-butylphenyl)boronic acid;4-(4-butylphenyl)-N-[4-[4-[9-[4-(4-butylphenyl)phenyl]fluoren-9-yl]phenyl]phenyl]-N-[4-[3-[9-[4-(2-methylpropyl)phenyl]fluoren-9-yl]phenyl]phenyl]aniline;4,4,5,5-tetramethyl-2-[4-[9-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]fluoren-9-yl]phenyl]-1,3,2-dioxaborolane with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N-bis(4-bromophenyl)-4-[3-[9-[4-(2-methylpropyl)phenyl]fluoren-9-yl]phenyl]aniline;1-bromo-4-butylbenzene;(4-butylphenyl)boronic acid;4-(4-butylphenyl)-N-[4-[4-[9-[4-(4-butylphenyl)phenyl]fluoren-9-yl]phenyl]phenyl]-N-[4-[3-[9-[4-(2-methylpropyl)phenyl]fluoren-9-yl]phenyl]phenyl]aniline;4,4,5,5-tetramethyl-2-[4-[9-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]fluoren-9-yl]phenyl]-1,3,2-dioxaborolane?
The IUPAC name of N,N-bis(4-bromophenyl)-4-[3-[9-[4-(2-methylpropyl)phenyl]fluoren-9-yl]phenyl]aniline;1-bromo-4-butylbenzene;(4-butylphenyl)boronic acid;4-(4-butylphenyl)-N-[4-[4-[9-[4-(4-butylphenyl)phenyl]fluoren-9-yl]phenyl]phenyl]-N-[4-[3-[9-[4-(2-methylpropyl)phenyl]fluoren-9-yl]phenyl]phenyl]aniline;4,4,5,5-tetramethyl-2-[4-[9-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]fluoren-9-yl]phenyl]-1,3,2-dioxaborolane (CID 162126079) is N,N-bis(4-bromophenyl)-4-[3-[9-[4-(2-methylpropyl)phenyl]fluoren-9-yl]phenyl]aniline;1-bromo-4-butylbenzene;(4-butylphenyl)boronic acid;4-(4-butylphenyl)-N-[4-[4-[9-[4-(4-butylphenyl)phenyl]fluoren-9-yl]phenyl]phenyl]-N-[4-[3-[9-[4-(2-methylpropyl)phenyl]fluoren-9-yl]phenyl]phenyl]aniline;4,4,5,5-tetramethyl-2-[4-[9-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]fluoren-9-yl]phenyl]-1,3,2-dioxaborolane.
What is the SMILES notation for N,N-bis(4-bromophenyl)-4-[3-[9-[4-(2-methylpropyl)phenyl]fluoren-9-yl]phenyl]aniline;1-bromo-4-butylbenzene;(4-butylphenyl)boronic acid;4-(4-butylphenyl)-N-[4-[4-[9-[4-(4-butylphenyl)phenyl]fluoren-9-yl]phenyl]phenyl]-N-[4-[3-[9-[4-(2-methylpropyl)phenyl]fluoren-9-yl]phenyl]phenyl]aniline;4,4,5,5-tetramethyl-2-[4-[9-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]fluoren-9-yl]phenyl]-1,3,2-dioxaborolane?
The canonical SMILES for N,N-bis(4-bromophenyl)-4-[3-[9-[4-(2-methylpropyl)phenyl]fluoren-9-yl]phenyl]aniline;1-bromo-4-butylbenzene;(4-butylphenyl)boronic acid;4-(4-butylphenyl)-N-[4-[4-[9-[4-(4-butylphenyl)phenyl]fluoren-9-yl]phenyl]phenyl]-N-[4-[3-[9-[4-(2-methylpropyl)phenyl]fluoren-9-yl]phenyl]phenyl]aniline;4,4,5,5-tetramethyl-2-[4-[9-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]fluoren-9-yl]phenyl]-1,3,2-dioxaborolane is CC(C)Cc1ccc(C2(c3cccc(-c4ccc(N(c5ccc(Br)cc5)c5ccc(Br)cc5)cc4)c3)c3ccccc3-c3ccccc32)cc1.CC1(C)OB(c2ccc(C3(c4ccc(B5OC(C)(C)C(C)(C)O5)cc4)c4ccccc4-c4ccccc43)cc2)OC1(C)C.CCCCc1ccc(-c2ccc(N(c3ccc(-c4ccc(C5(c6ccc(-c7ccc(CCCC)cc7)cc6)c6ccccc6-c6ccccc65)cc4)cc3)c3ccc(-c4cccc(C5(c6ccc(CC(C)C)cc6)c6ccccc6-c6ccccc65)c4)cc3)cc2)cc1.CCCCc1ccc(B(O)O)cc1.CCCCc1ccc(Br)cc1.
What is the InChIKey of N,N-bis(4-bromophenyl)-4-[3-[9-[4-(2-methylpropyl)phenyl]fluoren-9-yl]phenyl]aniline;1-bromo-4-butylbenzene;(4-butylphenyl)boronic acid;4-(4-butylphenyl)-N-[4-[4-[9-[4-(4-butylphenyl)phenyl]fluoren-9-yl]phenyl]phenyl]-N-[4-[3-[9-[4-(2-methylpropyl)phenyl]fluoren-9-yl]phenyl]phenyl]aniline;4,4,5,5-tetramethyl-2-[4-[9-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]fluoren-9-yl]phenyl]-1,3,2-dioxaborolane?
The InChIKey is ZIAVTSMTAMIGFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H79N.C47H37Br2N.C37H40B2O4.C10H15BO2.C10H13Br/c1-5-7-18-65-30-36-68(37-31-65)70-40-52-77(53-41-70)91(87-26-13-9-22-83(87)84-23-10-14-27-88(84)91)78-54-42-71(43-55-78)73-46-58-81(59-47-73)93(80-56-44-72(45-57-80)69-38-32-66(33-39-69)19-8-6-2)82-60-48-74(49-61-82)75-20-17-21-79(63-75)92(76-50-34-67(35-51-76)62-64(3)4)89-28-15-11-24-85(89)86-25-12-16-29-90(86)92;1-32(2)30-33-14-18-36(19-15-33)47(45-12-5-3-10-43(45)44-11-4-6-13-46(44)47)37-9-7-8-35(31-37)34-16-24-40(25-17-34)50(41-26-20-38(48)21-27-41)42-28-22-39(49)23-29-42;1-33(2)34(3,4)41-38(40-33)27-21-17-25(18-22-27)37(31-15-11-9-13-29(31)30-14-10-12-16-32(30)37)26-19-23-28(24-20-26)39-42-35(5,6)36(7,8)43-39;1-2-3-4-9-5-7-10(8-6-9)11(12)13;1-2-3-4-9-5-7-10(11)8-6-9/h9-17,20-61,63-64H,5-8,18-19,62H2,1-4H3;3-29,31-32H,30H2,1-2H3;9-24H,1-8H3;5-8,12-13H,2-4H2,1H3;5-8H,2-4H2,1H3.
What are the key properties of N,N-bis(4-bromophenyl)-4-[3-[9-[4-(2-methylpropyl)phenyl]fluoren-9-yl]phenyl]aniline;1-bromo-4-butylbenzene;(4-butylphenyl)boronic acid;4-(4-butylphenyl)-N-[4-[4-[9-[4-(4-butylphenyl)phenyl]fluoren-9-yl]phenyl]phenyl]-N-[4-[3-[9-[4-(2-methylpropyl)phenyl]fluoren-9-yl]phenyl]phenyl]aniline;4,4,5,5-tetramethyl-2-[4-[9-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]fluoren-9-yl]phenyl]-1,3,2-dioxaborolane?
N,N-bis(4-bromophenyl)-4-[3-[9-[4-(2-methylpropyl)phenyl]fluoren-9-yl]phenyl]aniline;1-bromo-4-butylbenzene;(4-butylphenyl)boronic acid;4-(4-butylphenyl)-N-[4-[4-[9-[4-(4-butylphenyl)phenyl]fluoren-9-yl]phenyl]phenyl]-N-[4-[3-[9-[4-(2-methylpropyl)phenyl]fluoren-9-yl]phenyl]phenyl]aniline;4,4,5,5-tetramethyl-2-[4-[9-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]fluoren-9-yl]phenyl]-1,3,2-dioxaborolane has a molecular weight of 2935.78 g/mol, XLogP of 49.49, 38 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(4-bromophenyl)-4-[3-[9-[4-(2-methylpropyl)phenyl]fluoren-9-yl]phenyl]aniline;1-bromo-4-butylbenzene;(4-butylphenyl)boronic acid;4-(4-butylphenyl)-N-[4-[4-[9-[4-(4-butylphenyl)phenyl]fluoren-9-yl]phenyl]phenyl]-N-[4-[3-[9-[4-(2-methylpropyl)phenyl]fluoren-9-yl]phenyl]phenyl]aniline;4,4,5,5-tetramethyl-2-[4-[9-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]fluoren-9-yl]phenyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 162126079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).