N,N-bis(4-bromophenyl)bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine;N,N-bis(4-bromophenyl)-4-butan-2-ylaniline;bromobenzene;N-[4-[7-[4-[N-(4-butan-2-ylphenyl)-4-(9,9-dihexyl-7-phenylfluoren-2-yl)anilino]phenyl]-9,9-dihexylfluoren-2-yl]phenyl]-N-(4-phenylphenyl)bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine;2-[7-(1,3,2-dioxaborinan-2-yl)-9,9-dihexylfluoren-2-yl]-1,3,2-dioxaborinane;phenylboronic acid

C189H202B3Br5N4O6 — CID 161208759

IUPACN,N-bis(4-bromophenyl)bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine;N,N-bis(4-bromophenyl)-4-butan-2-ylaniline;bromobenzene;N-[4-[7-[4-[N-(4-butan-2-ylphenyl)-4-(9,9-dihexyl-7-phenylfluoren-2-yl)anilino]phenyl]-9,9-dihexylfluoren-2-yl]phenyl]-N-(4-phenylphenyl)bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine;2-[7-(1,3,2-dioxaborinan-2-yl)-9,9-dihexylfluoren-2-yl]-1,3,2-dioxaborinane;phenylboronic acid
SMILESBrc1ccc(N(c2ccc(Br)cc2)c2ccc3c(c2)CC3)cc1.Brc1ccccc1.CCC(C)c1ccc(N(c2ccc(Br)cc2)c2ccc(Br)cc2)cc1.CCCCCCC1(CCCCCC)c2cc(-c3ccccc3)ccc2-c2ccc(-c3ccc(N(c4ccc(-c5ccc6c(c5)C(CCCCCC)(CCCCCC)c5cc(-c7ccc(N(c8ccc(-c9ccccc9)cc8)c8ccc9c(c8)CC9)cc7)ccc5-6)cc4)c4ccc(C(C)CC)cc4)cc3)cc21.CCCCCCC1(CCCCCC)c2cc(B3OCCCO3)ccc2-c2ccc(B3OCCCO3)cc21.OB(O)c1ccccc1
InChIInChI=1S/C104H110N2.C31H44B2O4.C22H21Br2N.C20H15Br2N.C6H7BO2.C6H5Br/c1-7-12-16-26-66-103(67-27-17-13-8-2)99-71-85(78-32-24-21-25-33-78)47-62-95(99)96-63-48-86(72-100(96)103)81-40-55-90(56-41-81)105(89-51-36-76(37-52-89)75(6)11-5)91-57-42-82(43-58-91)87-49-64-97-98-65-50-88(74-102(98)104(101(97)73-87,68-28-18-14-9-3)69-29-19-15-10-4)83-44-59-93(60-45-83)106(94-61-46-80-34-35-84(80)70-94)92-53-38-79(39-54-92)77-30-22-20-23-31-77;1-3-5-7-9-17-31(18-10-8-6-4-2)29-23-25(32-34-19-11-20-35-32)13-15-27(29)28-16-14-26(24-30(28)31)33-36-21-12-22-37-33;1-3-16(2)17-4-10-20(11-5-17)25(21-12-6-18(23)7-13-21)22-14-8-19(24)9-15-22;21-16-4-9-18(10-5-16)23(19-11-6-17(22)7-12-19)20-8-3-14-1-2-15(14)13-20;8-7(9)6-4-2-1-3-5-6;7-6-4-2-1-3-5-6/h20-25,30-33,36-65,70-75H,7-19,26-29,34-35,66-69H2,1-6H3;13-16,23-24H,3-12,17-22H2,1-2H3;4-16H,3H2,1-2H3;3-13H,1-2H2;1-5,8-9H;1-5H
InChIKeyUVYLVAOHOLAIEJ-UHFFFAOYSA-N
MW3057.67 g/mol
LogP53.94
Rot. Bonds54

About N,N-bis(4-bromophenyl)bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine;N,N-bis(4-bromophenyl)-4-butan-2-ylaniline;bromobenzene;N-[4-[7-[4-[N-(4-butan-2-ylphenyl)-4-(9,9-dihexyl-7-phenylfluoren-2-yl)anilino]phenyl]-9,9-dihexylfluoren-2-yl]phenyl]-N-(4-phenylphenyl)bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine;2-[7-(1,3,2-dioxaborinan-2-yl)-9,9-dihexylfluoren-2-yl]-1,3,2-dioxaborinane;phenylboronic acid

N,N-bis(4-bromophenyl)bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine;N,N-bis(4-bromophenyl)-4-butan-2-ylaniline;bromobenzene;N-[4-[7-[4-[N-(4-butan-2-ylphenyl)-4-(9,9-dihexyl-7-phenylfluoren-2-yl)anilino]phenyl]-9,9-dihexylfluoren-2-yl]phenyl]-N-(4-phenylphenyl)bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine;2-[7-(1,3,2-dioxaborinan-2-yl)-9,9-dihexylfluoren-2-yl]-1,3,2-dioxaborinane;phenylboronic acid (PubChem CID 161208759) has the molecular formula C189H202B3Br5N4O6 and a molecular weight of 3057.67 g/mol. Its IUPAC name is N,N-bis(4-bromophenyl)bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine;N,N-bis(4-bromophenyl)-4-butan-2-ylaniline;bromobenzene;N-[4-[7-[4-[N-(4-butan-2-ylphenyl)-4-(9,9-dihexyl-7-phenylfluoren-2-yl)anilino]phenyl]-9,9-dihexylfluoren-2-yl]phenyl]-N-(4-phenylphenyl)bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine;2-[7-(1,3,2-dioxaborinan-2-yl)-9,9-dihexylfluoren-2-yl]-1,3,2-dioxaborinane;phenylboronic acid.

Molecular Properties

Compound NameN,N-bis(4-bromophenyl)bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine;N,N-bis(4-bromophenyl)-4-butan-2-ylaniline;bromobenzene;N-[4-[7-[4-[N-(4-butan-2-ylphenyl)-4-(9,9-dihexyl-7-phenylfluoren-2-yl)anilino]phenyl]-9,9-dihexylfluoren-2-yl]phenyl]-N-(4-phenylphenyl)bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine;2-[7-(1,3,2-dioxaborinan-2-yl)-9,9-dihexylfluoren-2-yl]-1,3,2-dioxaborinane;phenylboronic acid
PubChem CID161208759
Molecular FormulaC189H202B3Br5N4O6
Molecular Weight3057.67 g/mol
Exact Mass3051.18
IUPAC NameN,N-bis(4-bromophenyl)bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine;N,N-bis(4-bromophenyl)-4-butan-2-ylaniline;bromobenzene;N-[4-[7-[4-[N-(4-butan-2-ylphenyl)-4-(9,9-dihexyl-7-phenylfluoren-2-yl)anilino]phenyl]-9,9-dihexylfluoren-2-yl]phenyl]-N-(4-phenylphenyl)bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine;2-[7-(1,3,2-dioxaborinan-2-yl)-9,9-dihexylfluoren-2-yl]-1,3,2-dioxaborinane;phenylboronic acid
SMILESBrc1ccc(N(c2ccc(Br)cc2)c2ccc3c(c2)CC3)cc1.Brc1ccccc1.CCC(C)c1ccc(N(c2ccc(Br)cc2)c2ccc(Br)cc2)cc1.CCCCCCC1(CCCCCC)c2cc(-c3ccccc3)ccc2-c2ccc(-c3ccc(N(c4ccc(-c5ccc6c(c5)C(CCCCCC)(CCCCCC)c5cc(-c7ccc(N(c8ccc(-c9ccccc9)cc8)c8ccc9c(c8)CC9)cc7)ccc5-6)cc4)c4ccc(C(C)CC)cc4)cc3)cc21.CCCCCCC1(CCCCCC)c2cc(B3OCCCO3)ccc2-c2ccc(B3OCCCO3)cc21.OB(O)c1ccccc1
InChIInChI=1S/C104H110N2.C31H44B2O4.C22H21Br2N.C20H15Br2N.C6H7BO2.C6H5Br/c1-7-12-16-26-66-103(67-27-17-13-8-2)99-71-85(78-32-24-21-25-33-78)47-62-95(99)96-63-48-86(72-100(96)103)81-40-55-90(56-41-81)105(89-51-36-76(37-52-89)75(6)11-5)91-57-42-82(43-58-91)87-49-64-97-98-65-50-88(74-102(98)104(101(97)73-87,68-28-18-14-9-3)69-29-19-15-10-4)83-44-59-93(60-45-83)106(94-61-46-80-34-35-84(80)70-94)92-53-38-79(39-54-92)77-30-22-20-23-31-77;1-3-5-7-9-17-31(18-10-8-6-4-2)29-23-25(32-34-19-11-20-35-32)13-15-27(29)28-16-14-26(24-30(28)31)33-36-21-12-22-37-33;1-3-16(2)17-4-10-20(11-5-17)25(21-12-6-18(23)7-13-21)22-14-8-19(24)9-15-22;21-16-4-9-18(10-5-16)23(19-11-6-17(22)7-12-19)20-8-3-14-1-2-15(14)13-20;8-7(9)6-4-2-1-3-5-6;7-6-4-2-1-3-5-6/h20-25,30-33,36-65,70-75H,7-19,26-29,34-35,66-69H2,1-6H3;13-16,23-24H,3-12,17-22H2,1-2H3;4-16H,3H2,1-2H3;3-13H,1-2H2;1-5,8-9H;1-5H
InChIKeyUVYLVAOHOLAIEJ-UHFFFAOYSA-N
XLogP53.94
TPSA90.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds54
Heavy Atoms207
Complexity

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5003057.67
LogP ≤ 553.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N,N-bis(4-bromophenyl)bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine;N,N-bis(4-bromophenyl)-4-butan-2-ylaniline;bromobenzene;N-[4-[7-[4-[N-(4-butan-2-ylphenyl)-4-(9,9-dihexyl-7-phenylfluoren-2-yl)anilino]phenyl]-9,9-dihexylfluoren-2-yl]phenyl]-N-(4-phenylphenyl)bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine;2-[7-(1,3,2-dioxaborinan-2-yl)-9,9-dihexylfluoren-2-yl]-1,3,2-dioxaborinane;phenylboronic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N-bis(4-bromophenyl)bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine;N,N-bis(4-bromophenyl)-4-butan-2-ylaniline;bromobenzene;N-[4-[7-[4-[N-(4-butan-2-ylphenyl)-4-(9,9-dihexyl-7-phenylfluoren-2-yl)anilino]phenyl]-9,9-dihexylfluoren-2-yl]phenyl]-N-(4-phenylphenyl)bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine;2-[7-(1,3,2-dioxaborinan-2-yl)-9,9-dihexylfluoren-2-yl]-1,3,2-dioxaborinane;phenylboronic acid?
The IUPAC name of N,N-bis(4-bromophenyl)bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine;N,N-bis(4-bromophenyl)-4-butan-2-ylaniline;bromobenzene;N-[4-[7-[4-[N-(4-butan-2-ylphenyl)-4-(9,9-dihexyl-7-phenylfluoren-2-yl)anilino]phenyl]-9,9-dihexylfluoren-2-yl]phenyl]-N-(4-phenylphenyl)bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine;2-[7-(1,3,2-dioxaborinan-2-yl)-9,9-dihexylfluoren-2-yl]-1,3,2-dioxaborinane;phenylboronic acid (CID 161208759) is N,N-bis(4-bromophenyl)bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine;N,N-bis(4-bromophenyl)-4-butan-2-ylaniline;bromobenzene;N-[4-[7-[4-[N-(4-butan-2-ylphenyl)-4-(9,9-dihexyl-7-phenylfluoren-2-yl)anilino]phenyl]-9,9-dihexylfluoren-2-yl]phenyl]-N-(4-phenylphenyl)bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine;2-[7-(1,3,2-dioxaborinan-2-yl)-9,9-dihexylfluoren-2-yl]-1,3,2-dioxaborinane;phenylboronic acid.
What is the SMILES notation for N,N-bis(4-bromophenyl)bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine;N,N-bis(4-bromophenyl)-4-butan-2-ylaniline;bromobenzene;N-[4-[7-[4-[N-(4-butan-2-ylphenyl)-4-(9,9-dihexyl-7-phenylfluoren-2-yl)anilino]phenyl]-9,9-dihexylfluoren-2-yl]phenyl]-N-(4-phenylphenyl)bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine;2-[7-(1,3,2-dioxaborinan-2-yl)-9,9-dihexylfluoren-2-yl]-1,3,2-dioxaborinane;phenylboronic acid?
The canonical SMILES for N,N-bis(4-bromophenyl)bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine;N,N-bis(4-bromophenyl)-4-butan-2-ylaniline;bromobenzene;N-[4-[7-[4-[N-(4-butan-2-ylphenyl)-4-(9,9-dihexyl-7-phenylfluoren-2-yl)anilino]phenyl]-9,9-dihexylfluoren-2-yl]phenyl]-N-(4-phenylphenyl)bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine;2-[7-(1,3,2-dioxaborinan-2-yl)-9,9-dihexylfluoren-2-yl]-1,3,2-dioxaborinane;phenylboronic acid is Brc1ccc(N(c2ccc(Br)cc2)c2ccc3c(c2)CC3)cc1.Brc1ccccc1.CCC(C)c1ccc(N(c2ccc(Br)cc2)c2ccc(Br)cc2)cc1.CCCCCCC1(CCCCCC)c2cc(-c3ccccc3)ccc2-c2ccc(-c3ccc(N(c4ccc(-c5ccc6c(c5)C(CCCCCC)(CCCCCC)c5cc(-c7ccc(N(c8ccc(-c9ccccc9)cc8)c8ccc9c(c8)CC9)cc7)ccc5-6)cc4)c4ccc(C(C)CC)cc4)cc3)cc21.CCCCCCC1(CCCCCC)c2cc(B3OCCCO3)ccc2-c2ccc(B3OCCCO3)cc21.OB(O)c1ccccc1.
What is the InChIKey of N,N-bis(4-bromophenyl)bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine;N,N-bis(4-bromophenyl)-4-butan-2-ylaniline;bromobenzene;N-[4-[7-[4-[N-(4-butan-2-ylphenyl)-4-(9,9-dihexyl-7-phenylfluoren-2-yl)anilino]phenyl]-9,9-dihexylfluoren-2-yl]phenyl]-N-(4-phenylphenyl)bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine;2-[7-(1,3,2-dioxaborinan-2-yl)-9,9-dihexylfluoren-2-yl]-1,3,2-dioxaborinane;phenylboronic acid?
The InChIKey is UVYLVAOHOLAIEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C104H110N2.C31H44B2O4.C22H21Br2N.C20H15Br2N.C6H7BO2.C6H5Br/c1-7-12-16-26-66-103(67-27-17-13-8-2)99-71-85(78-32-24-21-25-33-78)47-62-95(99)96-63-48-86(72-100(96)103)81-40-55-90(56-41-81)105(89-51-36-76(37-52-89)75(6)11-5)91-57-42-82(43-58-91)87-49-64-97-98-65-50-88(74-102(98)104(101(97)73-87,68-28-18-14-9-3)69-29-19-15-10-4)83-44-59-93(60-45-83)106(94-61-46-80-34-35-84(80)70-94)92-53-38-79(39-54-92)77-30-22-20-23-31-77;1-3-5-7-9-17-31(18-10-8-6-4-2)29-23-25(32-34-19-11-20-35-32)13-15-27(29)28-16-14-26(24-30(28)31)33-36-21-12-22-37-33;1-3-16(2)17-4-10-20(11-5-17)25(21-12-6-18(23)7-13-21)22-14-8-19(24)9-15-22;21-16-4-9-18(10-5-16)23(19-11-6-17(22)7-12-19)20-8-3-14-1-2-15(14)13-20;8-7(9)6-4-2-1-3-5-6;7-6-4-2-1-3-5-6/h20-25,30-33,36-65,70-75H,7-19,26-29,34-35,66-69H2,1-6H3;13-16,23-24H,3-12,17-22H2,1-2H3;4-16H,3H2,1-2H3;3-13H,1-2H2;1-5,8-9H;1-5H.
What are the key properties of N,N-bis(4-bromophenyl)bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine;N,N-bis(4-bromophenyl)-4-butan-2-ylaniline;bromobenzene;N-[4-[7-[4-[N-(4-butan-2-ylphenyl)-4-(9,9-dihexyl-7-phenylfluoren-2-yl)anilino]phenyl]-9,9-dihexylfluoren-2-yl]phenyl]-N-(4-phenylphenyl)bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine;2-[7-(1,3,2-dioxaborinan-2-yl)-9,9-dihexylfluoren-2-yl]-1,3,2-dioxaborinane;phenylboronic acid?
N,N-bis(4-bromophenyl)bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine;N,N-bis(4-bromophenyl)-4-butan-2-ylaniline;bromobenzene;N-[4-[7-[4-[N-(4-butan-2-ylphenyl)-4-(9,9-dihexyl-7-phenylfluoren-2-yl)anilino]phenyl]-9,9-dihexylfluoren-2-yl]phenyl]-N-(4-phenylphenyl)bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine;2-[7-(1,3,2-dioxaborinan-2-yl)-9,9-dihexylfluoren-2-yl]-1,3,2-dioxaborinane;phenylboronic acid has a molecular weight of 3057.67 g/mol, XLogP of 53.94, 54 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(4-bromophenyl)bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine;N,N-bis(4-bromophenyl)-4-butan-2-ylaniline;bromobenzene;N-[4-[7-[4-[N-(4-butan-2-ylphenyl)-4-(9,9-dihexyl-7-phenylfluoren-2-yl)anilino]phenyl]-9,9-dihexylfluoren-2-yl]phenyl]-N-(4-phenylphenyl)bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine;2-[7-(1,3,2-dioxaborinan-2-yl)-9,9-dihexylfluoren-2-yl]-1,3,2-dioxaborinane;phenylboronic acid is sourced from PubChem (CID 161208759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).