bis([2-[(Z)-[3,5-bis(4-tert-butylphenyl)pyrrol-2-ylidene]-(2-methoxyphenyl)methyl]-3,5-bis(4-tert-butylphenyl)pyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane);[2-[(Z)-[3,5-bis(4-tert-butylphenyl)pyrrol-2-ylidene]-(4-methoxyphenyl)methyl]-3,5-bis(4-tert-butylphenyl)pyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane;[2-[(Z)-[3,5-bis(4-tert-butylphenyl)pyrrol-2-ylidene]-(2-methoxyphenyl)methyl]-3,5-bis(4-tert-butylphenyl)pyrrol-1-yl]-bis(2,2,2-trifluoroethoxy)borane

C246H260B4F36N8O12 — CID 158372493

IUPACbis([2-[(Z)-[3,5-bis(4-tert-butylphenyl)pyrrol-2-ylidene]-(2-methoxyphenyl)methyl]-3,5-bis(4-tert-butylphenyl)pyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane);[2-[(Z)-[3,5-bis(4-tert-butylphenyl)pyrrol-2-ylidene]-(4-methoxyphenyl)methyl]-3,5-bis(4-tert-butylphenyl)pyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane;[2-[(Z)-[3,5-bis(4-tert-butylphenyl)pyrrol-2-ylidene]-(2-methoxyphenyl)methyl]-3,5-bis(4-tert-butylphenyl)pyrrol-1-yl]-bis(2,2,2-trifluoroethoxy)borane
SMILESCOc1ccc(/C(=C2/N=C(c3ccc(C(C)(C)C)cc3)C=C2c2ccc(C(C)(C)C)cc2)c2c(-c3ccc(C(C)(C)C)cc3)cc(-c3ccc(C(C)(C)C)cc3)n2B(OCC(F)(F)C(F)(F)F)OCC(F)(F)C(F)(F)F)cc1.COc1ccccc1/C(=C1/N=C(c2ccc(C(C)(C)C)cc2)C=C1c1ccc(C(C)(C)C)cc1)c1c(-c2ccc(C(C)(C)C)cc2)cc(-c2ccc(C(C)(C)C)cc2)n1B(OCC(F)(F)C(F)(F)F)OCC(F)(F)C(F)(F)F.COc1ccccc1/C(=C1/N=C(c2ccc(C(C)(C)C)cc2)C=C1c1ccc(C(C)(C)C)cc1)c1c(-c2ccc(C(C)(C)C)cc2)cc(-c2ccc(C(C)(C)C)cc2)n1B(OCC(F)(F)C(F)(F)F)OCC(F)(F)C(F)(F)F.COc1ccccc1/C(=C1/N=C(c2ccc(C(C)(C)C)cc2)C=C1c1ccc(C(C)(C)C)cc1)c1c(-c2ccc(C(C)(C)C)cc2)cc(-c2ccc(C(C)(C)C)cc2)n1B(OCC(F)(F)F)OCC(F)(F)F
InChIInChI=1S/3C62H65BF10N2O3.C60H65BF6N2O3/c1-55(2,3)43-24-14-38(15-25-43)48-34-50(40-18-28-45(29-19-40)57(7,8)9)74-53(48)52(42-22-32-47(76-13)33-23-42)54-49(39-16-26-44(27-17-39)56(4,5)6)35-51(41-20-30-46(31-21-41)58(10,11)12)75(54)63(77-36-59(64,65)61(68,69)70)78-37-60(66,67)62(71,72)73;2*1-55(2,3)42-26-18-38(19-27-42)47-34-49(40-22-30-44(31-23-40)57(7,8)9)74-53(47)52(46-16-14-15-17-51(46)76-13)54-48(39-20-28-43(29-21-39)56(4,5)6)35-50(41-24-32-45(33-25-41)58(10,11)12)75(54)63(77-36-59(64,65)61(68,69)70)78-37-60(66,67)62(71,72)73;1-55(2,3)42-26-18-38(19-27-42)47-34-49(40-22-30-44(31-23-40)57(7,8)9)68-53(47)52(46-16-14-15-17-51(46)70-13)54-48(39-20-28-43(29-21-39)56(4,5)6)35-50(41-24-32-45(33-25-41)58(10,11)12)69(54)61(71-36-59(62,63)64)72-37-60(65,66)67/h3*14-35H,36-37H2,1-13H3;14-35H,36-37H2,1-13H3/b4*53-52-
InChIKeyGUTZXYISTQQADT-JHKFATIESA-N
MW4248.01 g/mol
LogP69.24
Rot. Bonds54

About bis([2-[(Z)-[3,5-bis(4-tert-butylphenyl)pyrrol-2-ylidene]-(2-methoxyphenyl)methyl]-3,5-bis(4-tert-butylphenyl)pyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane);[2-[(Z)-[3,5-bis(4-tert-butylphenyl)pyrrol-2-ylidene]-(4-methoxyphenyl)methyl]-3,5-bis(4-tert-butylphenyl)pyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane;[2-[(Z)-[3,5-bis(4-tert-butylphenyl)pyrrol-2-ylidene]-(2-methoxyphenyl)methyl]-3,5-bis(4-tert-butylphenyl)pyrrol-1-yl]-bis(2,2,2-trifluoroethoxy)borane

bis([2-[(Z)-[3,5-bis(4-tert-butylphenyl)pyrrol-2-ylidene]-(2-methoxyphenyl)methyl]-3,5-bis(4-tert-butylphenyl)pyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane);[2-[(Z)-[3,5-bis(4-tert-butylphenyl)pyrrol-2-ylidene]-(4-methoxyphenyl)methyl]-3,5-bis(4-tert-butylphenyl)pyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane;[2-[(Z)-[3,5-bis(4-tert-butylphenyl)pyrrol-2-ylidene]-(2-methoxyphenyl)methyl]-3,5-bis(4-tert-butylphenyl)pyrrol-1-yl]-bis(2,2,2-trifluoroethoxy)borane (PubChem CID 158372493) has the molecular formula C246H260B4F36N8O12 and a molecular weight of 4248.01 g/mol. Its IUPAC name is bis([2-[(Z)-[3,5-bis(4-tert-butylphenyl)pyrrol-2-ylidene]-(2-methoxyphenyl)methyl]-3,5-bis(4-tert-butylphenyl)pyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane);[2-[(Z)-[3,5-bis(4-tert-butylphenyl)pyrrol-2-ylidene]-(4-methoxyphenyl)methyl]-3,5-bis(4-tert-butylphenyl)pyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane;[2-[(Z)-[3,5-bis(4-tert-butylphenyl)pyrrol-2-ylidene]-(2-methoxyphenyl)methyl]-3,5-bis(4-tert-butylphenyl)pyrrol-1-yl]-bis(2,2,2-trifluoroethoxy)borane.

Molecular Properties

Compound Namebis([2-[(Z)-[3,5-bis(4-tert-butylphenyl)pyrrol-2-ylidene]-(2-methoxyphenyl)methyl]-3,5-bis(4-tert-butylphenyl)pyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane);[2-[(Z)-[3,5-bis(4-tert-butylphenyl)pyrrol-2-ylidene]-(4-methoxyphenyl)methyl]-3,5-bis(4-tert-butylphenyl)pyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane;[2-[(Z)-[3,5-bis(4-tert-butylphenyl)pyrrol-2-ylidene]-(2-methoxyphenyl)methyl]-3,5-bis(4-tert-butylphenyl)pyrrol-1-yl]-bis(2,2,2-trifluoroethoxy)borane
PubChem CID158372493
Molecular FormulaC246H260B4F36N8O12
Molecular Weight4248.01 g/mol
Exact Mass4245.98
IUPAC Namebis([2-[(Z)-[3,5-bis(4-tert-butylphenyl)pyrrol-2-ylidene]-(2-methoxyphenyl)methyl]-3,5-bis(4-tert-butylphenyl)pyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane);[2-[(Z)-[3,5-bis(4-tert-butylphenyl)pyrrol-2-ylidene]-(4-methoxyphenyl)methyl]-3,5-bis(4-tert-butylphenyl)pyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane;[2-[(Z)-[3,5-bis(4-tert-butylphenyl)pyrrol-2-ylidene]-(2-methoxyphenyl)methyl]-3,5-bis(4-tert-butylphenyl)pyrrol-1-yl]-bis(2,2,2-trifluoroethoxy)borane
SMILESCOc1ccc(/C(=C2/N=C(c3ccc(C(C)(C)C)cc3)C=C2c2ccc(C(C)(C)C)cc2)c2c(-c3ccc(C(C)(C)C)cc3)cc(-c3ccc(C(C)(C)C)cc3)n2B(OCC(F)(F)C(F)(F)F)OCC(F)(F)C(F)(F)F)cc1.COc1ccccc1/C(=C1/N=C(c2ccc(C(C)(C)C)cc2)C=C1c1ccc(C(C)(C)C)cc1)c1c(-c2ccc(C(C)(C)C)cc2)cc(-c2ccc(C(C)(C)C)cc2)n1B(OCC(F)(F)C(F)(F)F)OCC(F)(F)C(F)(F)F.COc1ccccc1/C(=C1/N=C(c2ccc(C(C)(C)C)cc2)C=C1c1ccc(C(C)(C)C)cc1)c1c(-c2ccc(C(C)(C)C)cc2)cc(-c2ccc(C(C)(C)C)cc2)n1B(OCC(F)(F)C(F)(F)F)OCC(F)(F)C(F)(F)F.COc1ccccc1/C(=C1/N=C(c2ccc(C(C)(C)C)cc2)C=C1c1ccc(C(C)(C)C)cc1)c1c(-c2ccc(C(C)(C)C)cc2)cc(-c2ccc(C(C)(C)C)cc2)n1B(OCC(F)(F)F)OCC(F)(F)F
InChIInChI=1S/3C62H65BF10N2O3.C60H65BF6N2O3/c1-55(2,3)43-24-14-38(15-25-43)48-34-50(40-18-28-45(29-19-40)57(7,8)9)74-53(48)52(42-22-32-47(76-13)33-23-42)54-49(39-16-26-44(27-17-39)56(4,5)6)35-51(41-20-30-46(31-21-41)58(10,11)12)75(54)63(77-36-59(64,65)61(68,69)70)78-37-60(66,67)62(71,72)73;2*1-55(2,3)42-26-18-38(19-27-42)47-34-49(40-22-30-44(31-23-40)57(7,8)9)74-53(47)52(46-16-14-15-17-51(46)76-13)54-48(39-20-28-43(29-21-39)56(4,5)6)35-50(41-24-32-45(33-25-41)58(10,11)12)75(54)63(77-36-59(64,65)61(68,69)70)78-37-60(66,67)62(71,72)73;1-55(2,3)42-26-18-38(19-27-42)47-34-49(40-22-30-44(31-23-40)57(7,8)9)68-53(47)52(46-16-14-15-17-51(46)70-13)54-48(39-20-28-43(29-21-39)56(4,5)6)35-50(41-24-32-45(33-25-41)58(10,11)12)69(54)61(71-36-59(62,63)64)72-37-60(65,66)67/h3*14-35H,36-37H2,1-13H3;14-35H,36-37H2,1-13H3/b4*53-52-
InChIKeyGUTZXYISTQQADT-JHKFATIESA-N
XLogP69.24
TPSA179.92 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds54
Heavy Atoms306
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004248.01
LogP ≤ 569.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Analyze bis([2-[(Z)-[3,5-bis(4-tert-butylphenyl)pyrrol-2-ylidene]-(2-methoxyphenyl)methyl]-3,5-bis(4-tert-butylphenyl)pyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane);[2-[(Z)-[3,5-bis(4-tert-butylphenyl)pyrrol-2-ylidene]-(4-methoxyphenyl)methyl]-3,5-bis(4-tert-butylphenyl)pyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane;[2-[(Z)-[3,5-bis(4-tert-butylphenyl)pyrrol-2-ylidene]-(2-methoxyphenyl)methyl]-3,5-bis(4-tert-butylphenyl)pyrrol-1-yl]-bis(2,2,2-trifluoroethoxy)borane with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis([2-[(Z)-[3,5-bis(4-tert-butylphenyl)pyrrol-2-ylidene]-(2-methoxyphenyl)methyl]-3,5-bis(4-tert-butylphenyl)pyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane);[2-[(Z)-[3,5-bis(4-tert-butylphenyl)pyrrol-2-ylidene]-(4-methoxyphenyl)methyl]-3,5-bis(4-tert-butylphenyl)pyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane;[2-[(Z)-[3,5-bis(4-tert-butylphenyl)pyrrol-2-ylidene]-(2-methoxyphenyl)methyl]-3,5-bis(4-tert-butylphenyl)pyrrol-1-yl]-bis(2,2,2-trifluoroethoxy)borane?
The IUPAC name of bis([2-[(Z)-[3,5-bis(4-tert-butylphenyl)pyrrol-2-ylidene]-(2-methoxyphenyl)methyl]-3,5-bis(4-tert-butylphenyl)pyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane);[2-[(Z)-[3,5-bis(4-tert-butylphenyl)pyrrol-2-ylidene]-(4-methoxyphenyl)methyl]-3,5-bis(4-tert-butylphenyl)pyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane;[2-[(Z)-[3,5-bis(4-tert-butylphenyl)pyrrol-2-ylidene]-(2-methoxyphenyl)methyl]-3,5-bis(4-tert-butylphenyl)pyrrol-1-yl]-bis(2,2,2-trifluoroethoxy)borane (CID 158372493) is bis([2-[(Z)-[3,5-bis(4-tert-butylphenyl)pyrrol-2-ylidene]-(2-methoxyphenyl)methyl]-3,5-bis(4-tert-butylphenyl)pyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane);[2-[(Z)-[3,5-bis(4-tert-butylphenyl)pyrrol-2-ylidene]-(4-methoxyphenyl)methyl]-3,5-bis(4-tert-butylphenyl)pyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane;[2-[(Z)-[3,5-bis(4-tert-butylphenyl)pyrrol-2-ylidene]-(2-methoxyphenyl)methyl]-3,5-bis(4-tert-butylphenyl)pyrrol-1-yl]-bis(2,2,2-trifluoroethoxy)borane.
What is the SMILES notation for bis([2-[(Z)-[3,5-bis(4-tert-butylphenyl)pyrrol-2-ylidene]-(2-methoxyphenyl)methyl]-3,5-bis(4-tert-butylphenyl)pyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane);[2-[(Z)-[3,5-bis(4-tert-butylphenyl)pyrrol-2-ylidene]-(4-methoxyphenyl)methyl]-3,5-bis(4-tert-butylphenyl)pyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane;[2-[(Z)-[3,5-bis(4-tert-butylphenyl)pyrrol-2-ylidene]-(2-methoxyphenyl)methyl]-3,5-bis(4-tert-butylphenyl)pyrrol-1-yl]-bis(2,2,2-trifluoroethoxy)borane?
The canonical SMILES for bis([2-[(Z)-[3,5-bis(4-tert-butylphenyl)pyrrol-2-ylidene]-(2-methoxyphenyl)methyl]-3,5-bis(4-tert-butylphenyl)pyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane);[2-[(Z)-[3,5-bis(4-tert-butylphenyl)pyrrol-2-ylidene]-(4-methoxyphenyl)methyl]-3,5-bis(4-tert-butylphenyl)pyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane;[2-[(Z)-[3,5-bis(4-tert-butylphenyl)pyrrol-2-ylidene]-(2-methoxyphenyl)methyl]-3,5-bis(4-tert-butylphenyl)pyrrol-1-yl]-bis(2,2,2-trifluoroethoxy)borane is COc1ccc(/C(=C2/N=C(c3ccc(C(C)(C)C)cc3)C=C2c2ccc(C(C)(C)C)cc2)c2c(-c3ccc(C(C)(C)C)cc3)cc(-c3ccc(C(C)(C)C)cc3)n2B(OCC(F)(F)C(F)(F)F)OCC(F)(F)C(F)(F)F)cc1.COc1ccccc1/C(=C1/N=C(c2ccc(C(C)(C)C)cc2)C=C1c1ccc(C(C)(C)C)cc1)c1c(-c2ccc(C(C)(C)C)cc2)cc(-c2ccc(C(C)(C)C)cc2)n1B(OCC(F)(F)C(F)(F)F)OCC(F)(F)C(F)(F)F.COc1ccccc1/C(=C1/N=C(c2ccc(C(C)(C)C)cc2)C=C1c1ccc(C(C)(C)C)cc1)c1c(-c2ccc(C(C)(C)C)cc2)cc(-c2ccc(C(C)(C)C)cc2)n1B(OCC(F)(F)C(F)(F)F)OCC(F)(F)C(F)(F)F.COc1ccccc1/C(=C1/N=C(c2ccc(C(C)(C)C)cc2)C=C1c1ccc(C(C)(C)C)cc1)c1c(-c2ccc(C(C)(C)C)cc2)cc(-c2ccc(C(C)(C)C)cc2)n1B(OCC(F)(F)F)OCC(F)(F)F.
What is the InChIKey of bis([2-[(Z)-[3,5-bis(4-tert-butylphenyl)pyrrol-2-ylidene]-(2-methoxyphenyl)methyl]-3,5-bis(4-tert-butylphenyl)pyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane);[2-[(Z)-[3,5-bis(4-tert-butylphenyl)pyrrol-2-ylidene]-(4-methoxyphenyl)methyl]-3,5-bis(4-tert-butylphenyl)pyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane;[2-[(Z)-[3,5-bis(4-tert-butylphenyl)pyrrol-2-ylidene]-(2-methoxyphenyl)methyl]-3,5-bis(4-tert-butylphenyl)pyrrol-1-yl]-bis(2,2,2-trifluoroethoxy)borane?
The InChIKey is GUTZXYISTQQADT-JHKFATIESA-N. The full InChI is InChI=1S/3C62H65BF10N2O3.C60H65BF6N2O3/c1-55(2,3)43-24-14-38(15-25-43)48-34-50(40-18-28-45(29-19-40)57(7,8)9)74-53(48)52(42-22-32-47(76-13)33-23-42)54-49(39-16-26-44(27-17-39)56(4,5)6)35-51(41-20-30-46(31-21-41)58(10,11)12)75(54)63(77-36-59(64,65)61(68,69)70)78-37-60(66,67)62(71,72)73;2*1-55(2,3)42-26-18-38(19-27-42)47-34-49(40-22-30-44(31-23-40)57(7,8)9)74-53(47)52(46-16-14-15-17-51(46)76-13)54-48(39-20-28-43(29-21-39)56(4,5)6)35-50(41-24-32-45(33-25-41)58(10,11)12)75(54)63(77-36-59(64,65)61(68,69)70)78-37-60(66,67)62(71,72)73;1-55(2,3)42-26-18-38(19-27-42)47-34-49(40-22-30-44(31-23-40)57(7,8)9)68-53(47)52(46-16-14-15-17-51(46)70-13)54-48(39-20-28-43(29-21-39)56(4,5)6)35-50(41-24-32-45(33-25-41)58(10,11)12)69(54)61(71-36-59(62,63)64)72-37-60(65,66)67/h3*14-35H,36-37H2,1-13H3;14-35H,36-37H2,1-13H3/b4*53-52-.
What are the key properties of bis([2-[(Z)-[3,5-bis(4-tert-butylphenyl)pyrrol-2-ylidene]-(2-methoxyphenyl)methyl]-3,5-bis(4-tert-butylphenyl)pyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane);[2-[(Z)-[3,5-bis(4-tert-butylphenyl)pyrrol-2-ylidene]-(4-methoxyphenyl)methyl]-3,5-bis(4-tert-butylphenyl)pyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane;[2-[(Z)-[3,5-bis(4-tert-butylphenyl)pyrrol-2-ylidene]-(2-methoxyphenyl)methyl]-3,5-bis(4-tert-butylphenyl)pyrrol-1-yl]-bis(2,2,2-trifluoroethoxy)borane?
bis([2-[(Z)-[3,5-bis(4-tert-butylphenyl)pyrrol-2-ylidene]-(2-methoxyphenyl)methyl]-3,5-bis(4-tert-butylphenyl)pyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane);[2-[(Z)-[3,5-bis(4-tert-butylphenyl)pyrrol-2-ylidene]-(4-methoxyphenyl)methyl]-3,5-bis(4-tert-butylphenyl)pyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane;[2-[(Z)-[3,5-bis(4-tert-butylphenyl)pyrrol-2-ylidene]-(2-methoxyphenyl)methyl]-3,5-bis(4-tert-butylphenyl)pyrrol-1-yl]-bis(2,2,2-trifluoroethoxy)borane has a molecular weight of 4248.01 g/mol, XLogP of 69.24, 54 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for bis([2-[(Z)-[3,5-bis(4-tert-butylphenyl)pyrrol-2-ylidene]-(2-methoxyphenyl)methyl]-3,5-bis(4-tert-butylphenyl)pyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane);[2-[(Z)-[3,5-bis(4-tert-butylphenyl)pyrrol-2-ylidene]-(4-methoxyphenyl)methyl]-3,5-bis(4-tert-butylphenyl)pyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane;[2-[(Z)-[3,5-bis(4-tert-butylphenyl)pyrrol-2-ylidene]-(2-methoxyphenyl)methyl]-3,5-bis(4-tert-butylphenyl)pyrrol-1-yl]-bis(2,2,2-trifluoroethoxy)borane is sourced from PubChem (CID 158372493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).