bis(dichloromethane);methane;3-methoxy-5-[2-[2-[6-methyl-9-(4-pentylphenyl)carbazol-4-yl]phenyl]phenyl]-9-(4-pentylphenyl)carbazole;[5-[2-[2-[6-methyl-9-(4-pentylphenyl)carbazol-4-yl]phenyl]phenyl]-9-(4-pentylphenyl)carbazol-3-yl] trifluoromethanesulfonate;tribromoborane

C123H117BBr3Cl4F3N4O4S — CID 160851682

IUPACbis(dichloromethane);methane;3-methoxy-5-[2-[2-[6-methyl-9-(4-pentylphenyl)carbazol-4-yl]phenyl]phenyl]-9-(4-pentylphenyl)carbazole;[5-[2-[2-[6-methyl-9-(4-pentylphenyl)carbazol-4-yl]phenyl]phenyl]-9-(4-pentylphenyl)carbazol-3-yl] trifluoromethanesulfonate;tribromoborane
SMILESBrB(Br)Br.C.CCCCCc1ccc(-n2c3ccc(C)cc3c3c(-c4ccccc4-c4ccccc4-c4cccc5c4c4cc(OC)ccc4n5-c4ccc(CCCCC)cc4)cccc32)cc1.CCCCCc1ccc(-n2c3ccc(C)cc3c3c(-c4ccccc4-c4ccccc4-c4cccc5c4c4cc(OS(=O)(=O)C(F)(F)F)ccc4n5-c4ccc(CCCCC)cc4)cccc32)cc1.ClCCl.ClCCl
InChIInChI=1S/C60H53F3N2O3S.C60H56N2O.2CH2Cl2.CH4.BBr3/c1-4-6-8-16-41-27-31-43(32-28-41)64-54-36-26-40(3)38-52(54)58-50(22-14-24-56(58)64)48-20-12-10-18-46(48)47-19-11-13-21-49(47)51-23-15-25-57-59(51)53-39-45(68-69(66,67)60(61,62)63)35-37-55(53)65(57)44-33-29-42(30-34-44)17-9-7-5-2;1-5-7-9-17-42-28-32-44(33-29-42)61-55-37-27-41(3)39-53(55)59-51(23-15-25-57(59)61)49-21-13-11-19-47(49)48-20-12-14-22-50(48)52-24-16-26-58-60(52)54-40-46(63-4)36-38-56(54)62(58)45-34-30-43(31-35-45)18-10-8-6-2;2*2-1-3;;2-1(3)4/h10-15,18-39H,4-9,16-17H2,1-3H3;11-16,19-40H,5-10,17-18H2,1-4H3;2*1H2;1H4;
InChIKeySJILYNBQXOKLGP-UHFFFAOYSA-N
MW2196.71 g/mol
LogP39.18
Rot. Bonds29

About bis(dichloromethane);methane;3-methoxy-5-[2-[2-[6-methyl-9-(4-pentylphenyl)carbazol-4-yl]phenyl]phenyl]-9-(4-pentylphenyl)carbazole;[5-[2-[2-[6-methyl-9-(4-pentylphenyl)carbazol-4-yl]phenyl]phenyl]-9-(4-pentylphenyl)carbazol-3-yl] trifluoromethanesulfonate;tribromoborane

bis(dichloromethane);methane;3-methoxy-5-[2-[2-[6-methyl-9-(4-pentylphenyl)carbazol-4-yl]phenyl]phenyl]-9-(4-pentylphenyl)carbazole;[5-[2-[2-[6-methyl-9-(4-pentylphenyl)carbazol-4-yl]phenyl]phenyl]-9-(4-pentylphenyl)carbazol-3-yl] trifluoromethanesulfonate;tribromoborane (PubChem CID 160851682) has the molecular formula C123H117BBr3Cl4F3N4O4S and a molecular weight of 2196.71 g/mol. Its IUPAC name is bis(dichloromethane);methane;3-methoxy-5-[2-[2-[6-methyl-9-(4-pentylphenyl)carbazol-4-yl]phenyl]phenyl]-9-(4-pentylphenyl)carbazole;[5-[2-[2-[6-methyl-9-(4-pentylphenyl)carbazol-4-yl]phenyl]phenyl]-9-(4-pentylphenyl)carbazol-3-yl] trifluoromethanesulfonate;tribromoborane.

Molecular Properties

Compound Namebis(dichloromethane);methane;3-methoxy-5-[2-[2-[6-methyl-9-(4-pentylphenyl)carbazol-4-yl]phenyl]phenyl]-9-(4-pentylphenyl)carbazole;[5-[2-[2-[6-methyl-9-(4-pentylphenyl)carbazol-4-yl]phenyl]phenyl]-9-(4-pentylphenyl)carbazol-3-yl] trifluoromethanesulfonate;tribromoborane
PubChem CID160851682
Molecular FormulaC123H117BBr3Cl4F3N4O4S
Molecular Weight2196.71 g/mol
Exact Mass2190.51
IUPAC Namebis(dichloromethane);methane;3-methoxy-5-[2-[2-[6-methyl-9-(4-pentylphenyl)carbazol-4-yl]phenyl]phenyl]-9-(4-pentylphenyl)carbazole;[5-[2-[2-[6-methyl-9-(4-pentylphenyl)carbazol-4-yl]phenyl]phenyl]-9-(4-pentylphenyl)carbazol-3-yl] trifluoromethanesulfonate;tribromoborane
SMILESBrB(Br)Br.C.CCCCCc1ccc(-n2c3ccc(C)cc3c3c(-c4ccccc4-c4ccccc4-c4cccc5c4c4cc(OC)ccc4n5-c4ccc(CCCCC)cc4)cccc32)cc1.CCCCCc1ccc(-n2c3ccc(C)cc3c3c(-c4ccccc4-c4ccccc4-c4cccc5c4c4cc(OS(=O)(=O)C(F)(F)F)ccc4n5-c4ccc(CCCCC)cc4)cccc32)cc1.ClCCl.ClCCl
InChIInChI=1S/C60H53F3N2O3S.C60H56N2O.2CH2Cl2.CH4.BBr3/c1-4-6-8-16-41-27-31-43(32-28-41)64-54-36-26-40(3)38-52(54)58-50(22-14-24-56(58)64)48-20-12-10-18-46(48)47-19-11-13-21-49(47)51-23-15-25-57-59(51)53-39-45(68-69(66,67)60(61,62)63)35-37-55(53)65(57)44-33-29-42(30-34-44)17-9-7-5-2;1-5-7-9-17-42-28-32-44(33-29-42)61-55-37-27-41(3)39-53(55)59-51(23-15-25-57(59)61)49-21-13-11-19-47(49)48-20-12-14-22-50(48)52-24-16-26-58-60(52)54-40-46(63-4)36-38-56(54)62(58)45-34-30-43(31-35-45)18-10-8-6-2;2*2-1-3;;2-1(3)4/h10-15,18-39H,4-9,16-17H2,1-3H3;11-16,19-40H,5-10,17-18H2,1-4H3;2*1H2;1H4;
InChIKeySJILYNBQXOKLGP-UHFFFAOYSA-N
XLogP39.18
TPSA72.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds29
Heavy Atoms143
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002196.71
LogP ≤ 539.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze bis(dichloromethane);methane;3-methoxy-5-[2-[2-[6-methyl-9-(4-pentylphenyl)carbazol-4-yl]phenyl]phenyl]-9-(4-pentylphenyl)carbazole;[5-[2-[2-[6-methyl-9-(4-pentylphenyl)carbazol-4-yl]phenyl]phenyl]-9-(4-pentylphenyl)carbazol-3-yl] trifluoromethanesulfonate;tribromoborane with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(dichloromethane);methane;3-methoxy-5-[2-[2-[6-methyl-9-(4-pentylphenyl)carbazol-4-yl]phenyl]phenyl]-9-(4-pentylphenyl)carbazole;[5-[2-[2-[6-methyl-9-(4-pentylphenyl)carbazol-4-yl]phenyl]phenyl]-9-(4-pentylphenyl)carbazol-3-yl] trifluoromethanesulfonate;tribromoborane?
The IUPAC name of bis(dichloromethane);methane;3-methoxy-5-[2-[2-[6-methyl-9-(4-pentylphenyl)carbazol-4-yl]phenyl]phenyl]-9-(4-pentylphenyl)carbazole;[5-[2-[2-[6-methyl-9-(4-pentylphenyl)carbazol-4-yl]phenyl]phenyl]-9-(4-pentylphenyl)carbazol-3-yl] trifluoromethanesulfonate;tribromoborane (CID 160851682) is bis(dichloromethane);methane;3-methoxy-5-[2-[2-[6-methyl-9-(4-pentylphenyl)carbazol-4-yl]phenyl]phenyl]-9-(4-pentylphenyl)carbazole;[5-[2-[2-[6-methyl-9-(4-pentylphenyl)carbazol-4-yl]phenyl]phenyl]-9-(4-pentylphenyl)carbazol-3-yl] trifluoromethanesulfonate;tribromoborane.
What is the SMILES notation for bis(dichloromethane);methane;3-methoxy-5-[2-[2-[6-methyl-9-(4-pentylphenyl)carbazol-4-yl]phenyl]phenyl]-9-(4-pentylphenyl)carbazole;[5-[2-[2-[6-methyl-9-(4-pentylphenyl)carbazol-4-yl]phenyl]phenyl]-9-(4-pentylphenyl)carbazol-3-yl] trifluoromethanesulfonate;tribromoborane?
The canonical SMILES for bis(dichloromethane);methane;3-methoxy-5-[2-[2-[6-methyl-9-(4-pentylphenyl)carbazol-4-yl]phenyl]phenyl]-9-(4-pentylphenyl)carbazole;[5-[2-[2-[6-methyl-9-(4-pentylphenyl)carbazol-4-yl]phenyl]phenyl]-9-(4-pentylphenyl)carbazol-3-yl] trifluoromethanesulfonate;tribromoborane is BrB(Br)Br.C.CCCCCc1ccc(-n2c3ccc(C)cc3c3c(-c4ccccc4-c4ccccc4-c4cccc5c4c4cc(OC)ccc4n5-c4ccc(CCCCC)cc4)cccc32)cc1.CCCCCc1ccc(-n2c3ccc(C)cc3c3c(-c4ccccc4-c4ccccc4-c4cccc5c4c4cc(OS(=O)(=O)C(F)(F)F)ccc4n5-c4ccc(CCCCC)cc4)cccc32)cc1.ClCCl.ClCCl.
What is the InChIKey of bis(dichloromethane);methane;3-methoxy-5-[2-[2-[6-methyl-9-(4-pentylphenyl)carbazol-4-yl]phenyl]phenyl]-9-(4-pentylphenyl)carbazole;[5-[2-[2-[6-methyl-9-(4-pentylphenyl)carbazol-4-yl]phenyl]phenyl]-9-(4-pentylphenyl)carbazol-3-yl] trifluoromethanesulfonate;tribromoborane?
The InChIKey is SJILYNBQXOKLGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H53F3N2O3S.C60H56N2O.2CH2Cl2.CH4.BBr3/c1-4-6-8-16-41-27-31-43(32-28-41)64-54-36-26-40(3)38-52(54)58-50(22-14-24-56(58)64)48-20-12-10-18-46(48)47-19-11-13-21-49(47)51-23-15-25-57-59(51)53-39-45(68-69(66,67)60(61,62)63)35-37-55(53)65(57)44-33-29-42(30-34-44)17-9-7-5-2;1-5-7-9-17-42-28-32-44(33-29-42)61-55-37-27-41(3)39-53(55)59-51(23-15-25-57(59)61)49-21-13-11-19-47(49)48-20-12-14-22-50(48)52-24-16-26-58-60(52)54-40-46(63-4)36-38-56(54)62(58)45-34-30-43(31-35-45)18-10-8-6-2;2*2-1-3;;2-1(3)4/h10-15,18-39H,4-9,16-17H2,1-3H3;11-16,19-40H,5-10,17-18H2,1-4H3;2*1H2;1H4;.
What are the key properties of bis(dichloromethane);methane;3-methoxy-5-[2-[2-[6-methyl-9-(4-pentylphenyl)carbazol-4-yl]phenyl]phenyl]-9-(4-pentylphenyl)carbazole;[5-[2-[2-[6-methyl-9-(4-pentylphenyl)carbazol-4-yl]phenyl]phenyl]-9-(4-pentylphenyl)carbazol-3-yl] trifluoromethanesulfonate;tribromoborane?
bis(dichloromethane);methane;3-methoxy-5-[2-[2-[6-methyl-9-(4-pentylphenyl)carbazol-4-yl]phenyl]phenyl]-9-(4-pentylphenyl)carbazole;[5-[2-[2-[6-methyl-9-(4-pentylphenyl)carbazol-4-yl]phenyl]phenyl]-9-(4-pentylphenyl)carbazol-3-yl] trifluoromethanesulfonate;tribromoborane has a molecular weight of 2196.71 g/mol, XLogP of 39.18, 29 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(dichloromethane);methane;3-methoxy-5-[2-[2-[6-methyl-9-(4-pentylphenyl)carbazol-4-yl]phenyl]phenyl]-9-(4-pentylphenyl)carbazole;[5-[2-[2-[6-methyl-9-(4-pentylphenyl)carbazol-4-yl]phenyl]phenyl]-9-(4-pentylphenyl)carbazol-3-yl] trifluoromethanesulfonate;tribromoborane is sourced from PubChem (CID 160851682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).