1-bromo-4-methylbenzene;methane;4-methyl-N,N-bis[4-(9-phenylcarbazol-3-yl)phenyl]aniline;4-(9-phenylcarbazol-3-yl)-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline;4-[4-(9-phenylcarbazol-3-yl)-N-[4-(9-phenylcarbazol-3-yl)phenyl]anilino]phenol;tribromoborane;trifluoromethylsulfonylperoxy trifluoromethanesulfonate

C167H120BBr4F6N9O8S2 — CID 161012089

IUPAC1-bromo-4-methylbenzene;methane;4-methyl-N,N-bis[4-(9-phenylcarbazol-3-yl)phenyl]aniline;4-(9-phenylcarbazol-3-yl)-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline;4-[4-(9-phenylcarbazol-3-yl)-N-[4-(9-phenylcarbazol-3-yl)phenyl]anilino]phenol;tribromoborane;trifluoromethylsulfonylperoxy trifluoromethanesulfonate
SMILESBrB(Br)Br.C.Cc1ccc(Br)cc1.Cc1ccc(N(c2ccc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc2)c2ccc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc2)cc1.O=S(=O)(OOOS(=O)(=O)C(F)(F)F)C(F)(F)F.Oc1ccc(N(c2ccc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc2)c2ccc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc2)cc1.c1ccc(-n2c3ccccc3c3cc(-c4ccc(Nc5ccc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)cc5)cc4)ccc32)cc1
InChIInChI=1S/C55H39N3.C54H37N3O.C48H33N3.C7H7Br.C2F6O7S2.CH4.BBr3/c1-38-20-28-45(29-21-38)56(46-30-22-39(23-31-46)41-26-34-54-50(36-41)48-16-8-10-18-52(48)57(54)43-12-4-2-5-13-43)47-32-24-40(25-33-47)42-27-35-55-51(37-42)49-17-9-11-19-53(49)58(55)44-14-6-3-7-15-44;58-46-31-29-45(30-32-46)55(43-25-19-37(20-26-43)39-23-33-53-49(35-39)47-15-7-9-17-51(47)56(53)41-11-3-1-4-12-41)44-27-21-38(22-28-44)40-24-34-54-50(36-40)48-16-8-10-18-52(48)57(54)42-13-5-2-6-14-42;1-3-11-39(12-4-1)50-45-17-9-7-15-41(45)43-31-35(23-29-47(43)50)33-19-25-37(26-20-33)49-38-27-21-34(22-28-38)36-24-30-48-44(32-36)42-16-8-10-18-46(42)51(48)40-13-5-2-6-14-40;1-6-2-4-7(8)5-3-6;3-1(4,5)16(9,10)14-13-15-17(11,12)2(6,7)8;;2-1(3)4/h2-37H,1H3;1-36,58H;1-32,49H;2-5H,1H3;;1H4;
InChIKeyTXGGEEVEBHVWSS-UHFFFAOYSA-N
MW2889.40 g/mol
LogP48.46
Rot. Bonds24

About 1-bromo-4-methylbenzene;methane;4-methyl-N,N-bis[4-(9-phenylcarbazol-3-yl)phenyl]aniline;4-(9-phenylcarbazol-3-yl)-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline;4-[4-(9-phenylcarbazol-3-yl)-N-[4-(9-phenylcarbazol-3-yl)phenyl]anilino]phenol;tribromoborane;trifluoromethylsulfonylperoxy trifluoromethanesulfonate

1-bromo-4-methylbenzene;methane;4-methyl-N,N-bis[4-(9-phenylcarbazol-3-yl)phenyl]aniline;4-(9-phenylcarbazol-3-yl)-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline;4-[4-(9-phenylcarbazol-3-yl)-N-[4-(9-phenylcarbazol-3-yl)phenyl]anilino]phenol;tribromoborane;trifluoromethylsulfonylperoxy trifluoromethanesulfonate (PubChem CID 161012089) has the molecular formula C167H120BBr4F6N9O8S2 and a molecular weight of 2889.40 g/mol. Its IUPAC name is 1-bromo-4-methylbenzene;methane;4-methyl-N,N-bis[4-(9-phenylcarbazol-3-yl)phenyl]aniline;4-(9-phenylcarbazol-3-yl)-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline;4-[4-(9-phenylcarbazol-3-yl)-N-[4-(9-phenylcarbazol-3-yl)phenyl]anilino]phenol;tribromoborane;trifluoromethylsulfonylperoxy trifluoromethanesulfonate.

Molecular Properties

Compound Name1-bromo-4-methylbenzene;methane;4-methyl-N,N-bis[4-(9-phenylcarbazol-3-yl)phenyl]aniline;4-(9-phenylcarbazol-3-yl)-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline;4-[4-(9-phenylcarbazol-3-yl)-N-[4-(9-phenylcarbazol-3-yl)phenyl]anilino]phenol;tribromoborane;trifluoromethylsulfonylperoxy trifluoromethanesulfonate
PubChem CID161012089
Molecular FormulaC167H120BBr4F6N9O8S2
Molecular Weight2889.40 g/mol
Exact Mass2883.54
IUPAC Name1-bromo-4-methylbenzene;methane;4-methyl-N,N-bis[4-(9-phenylcarbazol-3-yl)phenyl]aniline;4-(9-phenylcarbazol-3-yl)-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline;4-[4-(9-phenylcarbazol-3-yl)-N-[4-(9-phenylcarbazol-3-yl)phenyl]anilino]phenol;tribromoborane;trifluoromethylsulfonylperoxy trifluoromethanesulfonate
SMILESBrB(Br)Br.C.Cc1ccc(Br)cc1.Cc1ccc(N(c2ccc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc2)c2ccc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc2)cc1.O=S(=O)(OOOS(=O)(=O)C(F)(F)F)C(F)(F)F.Oc1ccc(N(c2ccc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc2)c2ccc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc2)cc1.c1ccc(-n2c3ccccc3c3cc(-c4ccc(Nc5ccc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)cc5)cc4)ccc32)cc1
InChIInChI=1S/C55H39N3.C54H37N3O.C48H33N3.C7H7Br.C2F6O7S2.CH4.BBr3/c1-38-20-28-45(29-21-38)56(46-30-22-39(23-31-46)41-26-34-54-50(36-41)48-16-8-10-18-52(48)57(54)43-12-4-2-5-13-43)47-32-24-40(25-33-47)42-27-35-55-51(37-42)49-17-9-11-19-53(49)58(55)44-14-6-3-7-15-44;58-46-31-29-45(30-32-46)55(43-25-19-37(20-26-43)39-23-33-53-49(35-39)47-15-7-9-17-51(47)56(53)41-11-3-1-4-12-41)44-27-21-38(22-28-44)40-24-34-54-50(36-40)48-16-8-10-18-52(48)57(54)42-13-5-2-6-14-42;1-3-11-39(12-4-1)50-45-17-9-7-15-41(45)43-31-35(23-29-47(43)50)33-19-25-37(26-20-33)49-38-27-21-34(22-28-38)36-24-30-48-44(32-36)42-16-8-10-18-46(42)51(48)40-13-5-2-6-14-40;1-6-2-4-7(8)5-3-6;3-1(4,5)16(9,10)14-13-15-17(11,12)2(6,7)8;;2-1(3)4/h2-37H,1H3;1-36,58H;1-32,49H;2-5H,1H3;;1H4;
InChIKeyTXGGEEVEBHVWSS-UHFFFAOYSA-N
XLogP48.46
TPSA164.29 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds24
Heavy Atoms197
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002889.40
LogP ≤ 548.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze 1-bromo-4-methylbenzene;methane;4-methyl-N,N-bis[4-(9-phenylcarbazol-3-yl)phenyl]aniline;4-(9-phenylcarbazol-3-yl)-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline;4-[4-(9-phenylcarbazol-3-yl)-N-[4-(9-phenylcarbazol-3-yl)phenyl]anilino]phenol;tribromoborane;trifluoromethylsulfonylperoxy trifluoromethanesulfonate with MolForge

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Related Compounds

9-[4-(4-bromophenyl)phenyl]-10-phenylanthracene;N-phenyl-4-[4-(10-phenylanthracen-9-yl)phenyl]-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline;N-phenyl-4-(9-phenylcarbazol-3-yl)aniline
CID 159237953
N-(4-bromophenyl)-N-phenyl-4-(9-phenylcarbazol-3-yl)aniline
CID 66584191
2-(4-bromophenyl)-9-phenylcarbazole;9-phenyl-N-[4-(9-phenylcarbazol-2-yl)phenyl]-N-(4-phenylphenyl)carbazol-3-amine;9-phenyl-N-(4-phenylphenyl)carbazol-3-amine
CID 160525115
[4-(4-bromophenyl)phenyl]-(4-fluorophenyl)-diphenylsilane;deuterium monohydride;N-[4-[4-[(4-fluorophenyl)-diphenylsilyl]phenyl]phenyl]-4-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline;4-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline
CID 159310083
2-(4-bromophenyl)-9,10-diphenylanthracene;4-carbazol-9-yl-N-phenylaniline;N-(4-carbazol-9-ylphenyl)-4-(9,10-diphenylanthracen-2-yl)-N-phenylaniline;methane
CID 159608625
2-(4-bromophenyl)naphthalene;N-(4-carbazol-9-ylphenyl)-N-(4-naphthalen-2-ylphenyl)-4-(4-phenylphenyl)aniline;N-(4-carbazol-9-ylphenyl)-4-(4-phenylphenyl)aniline
CID 159016137
N-[4-[4-(4-bromophenyl)phenyl]phenyl]-N,9-diphenylcarbazol-3-amine
CID 121328111
N-[4-(9-phenylcarbazol-3-yl)phenyl]-4-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline
CID 59469837
N-[4-[3-carbazol-9-yl-6-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]carbazol-9-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline
CID 156545359
N,N-bis[4-(4-carbazol-9-ylphenyl)phenyl]-4-phenylaniline;3,6-bis[4-(3,6-dimethylcarbazol-9-yl)phenyl]-9-(4-phenylphenyl)carbazole
CID 159617132
N-(4-fluorophenyl)-4-[9-(4-methylphenyl)carbazol-3-yl]-N-phenylaniline
CID 90194000
3-bromo-N-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline
CID 149383852

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-methylbenzene;methane;4-methyl-N,N-bis[4-(9-phenylcarbazol-3-yl)phenyl]aniline;4-(9-phenylcarbazol-3-yl)-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline;4-[4-(9-phenylcarbazol-3-yl)-N-[4-(9-phenylcarbazol-3-yl)phenyl]anilino]phenol;tribromoborane;trifluoromethylsulfonylperoxy trifluoromethanesulfonate?
The IUPAC name of 1-bromo-4-methylbenzene;methane;4-methyl-N,N-bis[4-(9-phenylcarbazol-3-yl)phenyl]aniline;4-(9-phenylcarbazol-3-yl)-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline;4-[4-(9-phenylcarbazol-3-yl)-N-[4-(9-phenylcarbazol-3-yl)phenyl]anilino]phenol;tribromoborane;trifluoromethylsulfonylperoxy trifluoromethanesulfonate (CID 161012089) is 1-bromo-4-methylbenzene;methane;4-methyl-N,N-bis[4-(9-phenylcarbazol-3-yl)phenyl]aniline;4-(9-phenylcarbazol-3-yl)-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline;4-[4-(9-phenylcarbazol-3-yl)-N-[4-(9-phenylcarbazol-3-yl)phenyl]anilino]phenol;tribromoborane;trifluoromethylsulfonylperoxy trifluoromethanesulfonate.
What is the SMILES notation for 1-bromo-4-methylbenzene;methane;4-methyl-N,N-bis[4-(9-phenylcarbazol-3-yl)phenyl]aniline;4-(9-phenylcarbazol-3-yl)-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline;4-[4-(9-phenylcarbazol-3-yl)-N-[4-(9-phenylcarbazol-3-yl)phenyl]anilino]phenol;tribromoborane;trifluoromethylsulfonylperoxy trifluoromethanesulfonate?
The canonical SMILES for 1-bromo-4-methylbenzene;methane;4-methyl-N,N-bis[4-(9-phenylcarbazol-3-yl)phenyl]aniline;4-(9-phenylcarbazol-3-yl)-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline;4-[4-(9-phenylcarbazol-3-yl)-N-[4-(9-phenylcarbazol-3-yl)phenyl]anilino]phenol;tribromoborane;trifluoromethylsulfonylperoxy trifluoromethanesulfonate is BrB(Br)Br.C.Cc1ccc(Br)cc1.Cc1ccc(N(c2ccc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc2)c2ccc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc2)cc1.O=S(=O)(OOOS(=O)(=O)C(F)(F)F)C(F)(F)F.Oc1ccc(N(c2ccc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc2)c2ccc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc2)cc1.c1ccc(-n2c3ccccc3c3cc(-c4ccc(Nc5ccc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)cc5)cc4)ccc32)cc1.
What is the InChIKey of 1-bromo-4-methylbenzene;methane;4-methyl-N,N-bis[4-(9-phenylcarbazol-3-yl)phenyl]aniline;4-(9-phenylcarbazol-3-yl)-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline;4-[4-(9-phenylcarbazol-3-yl)-N-[4-(9-phenylcarbazol-3-yl)phenyl]anilino]phenol;tribromoborane;trifluoromethylsulfonylperoxy trifluoromethanesulfonate?
The InChIKey is TXGGEEVEBHVWSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H39N3.C54H37N3O.C48H33N3.C7H7Br.C2F6O7S2.CH4.BBr3/c1-38-20-28-45(29-21-38)56(46-30-22-39(23-31-46)41-26-34-54-50(36-41)48-16-8-10-18-52(48)57(54)43-12-4-2-5-13-43)47-32-24-40(25-33-47)42-27-35-55-51(37-42)49-17-9-11-19-53(49)58(55)44-14-6-3-7-15-44;58-46-31-29-45(30-32-46)55(43-25-19-37(20-26-43)39-23-33-53-49(35-39)47-15-7-9-17-51(47)56(53)41-11-3-1-4-12-41)44-27-21-38(22-28-44)40-24-34-54-50(36-40)48-16-8-10-18-52(48)57(54)42-13-5-2-6-14-42;1-3-11-39(12-4-1)50-45-17-9-7-15-41(45)43-31-35(23-29-47(43)50)33-19-25-37(26-20-33)49-38-27-21-34(22-28-38)36-24-30-48-44(32-36)42-16-8-10-18-46(42)51(48)40-13-5-2-6-14-40;1-6-2-4-7(8)5-3-6;3-1(4,5)16(9,10)14-13-15-17(11,12)2(6,7)8;;2-1(3)4/h2-37H,1H3;1-36,58H;1-32,49H;2-5H,1H3;;1H4;.
What are the key properties of 1-bromo-4-methylbenzene;methane;4-methyl-N,N-bis[4-(9-phenylcarbazol-3-yl)phenyl]aniline;4-(9-phenylcarbazol-3-yl)-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline;4-[4-(9-phenylcarbazol-3-yl)-N-[4-(9-phenylcarbazol-3-yl)phenyl]anilino]phenol;tribromoborane;trifluoromethylsulfonylperoxy trifluoromethanesulfonate?
1-bromo-4-methylbenzene;methane;4-methyl-N,N-bis[4-(9-phenylcarbazol-3-yl)phenyl]aniline;4-(9-phenylcarbazol-3-yl)-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline;4-[4-(9-phenylcarbazol-3-yl)-N-[4-(9-phenylcarbazol-3-yl)phenyl]anilino]phenol;tribromoborane;trifluoromethylsulfonylperoxy trifluoromethanesulfonate has a molecular weight of 2889.40 g/mol, XLogP of 48.46, 24 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-methylbenzene;methane;4-methyl-N,N-bis[4-(9-phenylcarbazol-3-yl)phenyl]aniline;4-(9-phenylcarbazol-3-yl)-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline;4-[4-(9-phenylcarbazol-3-yl)-N-[4-(9-phenylcarbazol-3-yl)phenyl]anilino]phenol;tribromoborane;trifluoromethylsulfonylperoxy trifluoromethanesulfonate is sourced from PubChem (CID 161012089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).