[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

C60H65BF6N2O3 — CID 87430191

IUPAC[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
SMILESCOc1ccccc1/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/C60H65BF6N2O3/c1-55(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/h14-35H,36-37H2,1-13H3/b53-52-
InChIKeyRBNQDEUTMYHVBT-BBCRLRBNSA-N
MW986.99 g/mol
LogP16.36
Rot. Bonds12

About [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

[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 87430191) has the molecular formula C60H65BF6N2O3 and a molecular weight of 986.99 g/mol. Its IUPAC name is [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 Name[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 CID87430191
Molecular FormulaC60H65BF6N2O3
Molecular Weight986.99 g/mol
Exact Mass986.50
IUPAC Name[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
SMILESCOc1ccccc1/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/C60H65BF6N2O3/c1-55(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/h14-35H,36-37H2,1-13H3/b53-52-
InChIKeyRBNQDEUTMYHVBT-BBCRLRBNSA-N
XLogP16.36
TPSA44.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500986.99
LogP ≤ 516.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [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 [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 87430191) is [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 [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 [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 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 [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 RBNQDEUTMYHVBT-BBCRLRBNSA-N. The full InChI is InChI=1S/C60H65BF6N2O3/c1-55(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/h14-35H,36-37H2,1-13H3/b53-52-.
What are the key properties of [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?
[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 986.99 g/mol, XLogP of 16.36, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [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 87430191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).