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

C54H49BF10N2O3 — CID 140728247

IUPAC[3,5-bis(4-tert-butylphenyl)-2-[(Z)-(3,5-diphenylpyrrol-2-ylidene)-(2-methoxyphenyl)methyl]pyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane
SMILESCOc1ccccc1/C(=C1/N=C(c2ccccc2)C=C1c1ccccc1)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
InChIInChI=1S/C54H49BF10N2O3/c1-49(2,3)38-26-22-35(23-27-38)42-31-44(37-24-28-39(29-25-37)50(4,5)6)67(55(69-32-51(56,57)53(60,61)62)70-33-52(58,59)54(63,64)65)48(42)46(40-20-14-15-21-45(40)68-7)47-41(34-16-10-8-11-17-34)30-43(66-47)36-18-12-9-13-19-36/h8-31H,32-33H2,1-7H3/b47-46-
InChIKeyMKHNDPZCBOONOL-GNUNVXCFSA-N
MW974.79 g/mol
LogP15.03
Rot. Bonds14

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

[3,5-bis(4-tert-butylphenyl)-2-[(Z)-(3,5-diphenylpyrrol-2-ylidene)-(2-methoxyphenyl)methyl]pyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane (PubChem CID 140728247) has the molecular formula C54H49BF10N2O3 and a molecular weight of 974.79 g/mol. Its IUPAC name is [3,5-bis(4-tert-butylphenyl)-2-[(Z)-(3,5-diphenylpyrrol-2-ylidene)-(2-methoxyphenyl)methyl]pyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane.

Molecular Properties

Compound Name[3,5-bis(4-tert-butylphenyl)-2-[(Z)-(3,5-diphenylpyrrol-2-ylidene)-(2-methoxyphenyl)methyl]pyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane
PubChem CID140728247
Molecular FormulaC54H49BF10N2O3
Molecular Weight974.79 g/mol
Exact Mass974.37
IUPAC Name[3,5-bis(4-tert-butylphenyl)-2-[(Z)-(3,5-diphenylpyrrol-2-ylidene)-(2-methoxyphenyl)methyl]pyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane
SMILESCOc1ccccc1/C(=C1/N=C(c2ccccc2)C=C1c1ccccc1)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
InChIInChI=1S/C54H49BF10N2O3/c1-49(2,3)38-26-22-35(23-27-38)42-31-44(37-24-28-39(29-25-37)50(4,5)6)67(55(69-32-51(56,57)53(60,61)62)70-33-52(58,59)54(63,64)65)48(42)46(40-20-14-15-21-45(40)68-7)47-41(34-16-10-8-11-17-34)30-43(66-47)36-18-12-9-13-19-36/h8-31H,32-33H2,1-7H3/b47-46-
InChIKeyMKHNDPZCBOONOL-GNUNVXCFSA-N
XLogP15.03
TPSA44.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500974.79
LogP ≤ 515.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis(4-tert-butylphenyl)-2-[(Z)-(3,5-diphenylpyrrol-2-ylidene)-(2-methoxyphenyl)methyl]pyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane?
The IUPAC name of [3,5-bis(4-tert-butylphenyl)-2-[(Z)-(3,5-diphenylpyrrol-2-ylidene)-(2-methoxyphenyl)methyl]pyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane (CID 140728247) is [3,5-bis(4-tert-butylphenyl)-2-[(Z)-(3,5-diphenylpyrrol-2-ylidene)-(2-methoxyphenyl)methyl]pyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane.
What is the SMILES notation for [3,5-bis(4-tert-butylphenyl)-2-[(Z)-(3,5-diphenylpyrrol-2-ylidene)-(2-methoxyphenyl)methyl]pyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane?
The canonical SMILES for [3,5-bis(4-tert-butylphenyl)-2-[(Z)-(3,5-diphenylpyrrol-2-ylidene)-(2-methoxyphenyl)methyl]pyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane is COc1ccccc1/C(=C1/N=C(c2ccccc2)C=C1c1ccccc1)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.
What is the InChIKey of [3,5-bis(4-tert-butylphenyl)-2-[(Z)-(3,5-diphenylpyrrol-2-ylidene)-(2-methoxyphenyl)methyl]pyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane?
The InChIKey is MKHNDPZCBOONOL-GNUNVXCFSA-N. The full InChI is InChI=1S/C54H49BF10N2O3/c1-49(2,3)38-26-22-35(23-27-38)42-31-44(37-24-28-39(29-25-37)50(4,5)6)67(55(69-32-51(56,57)53(60,61)62)70-33-52(58,59)54(63,64)65)48(42)46(40-20-14-15-21-45(40)68-7)47-41(34-16-10-8-11-17-34)30-43(66-47)36-18-12-9-13-19-36/h8-31H,32-33H2,1-7H3/b47-46-.
What are the key properties of [3,5-bis(4-tert-butylphenyl)-2-[(Z)-(3,5-diphenylpyrrol-2-ylidene)-(2-methoxyphenyl)methyl]pyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane?
[3,5-bis(4-tert-butylphenyl)-2-[(Z)-(3,5-diphenylpyrrol-2-ylidene)-(2-methoxyphenyl)methyl]pyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane has a molecular weight of 974.79 g/mol, XLogP of 15.03, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(4-tert-butylphenyl)-2-[(Z)-(3,5-diphenylpyrrol-2-ylidene)-(2-methoxyphenyl)methyl]pyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane is sourced from PubChem (CID 140728247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).