[5-(4-cyclohexyloxyphenyl)-2-[(Z)-[5-(4-cyclohexyloxyphenyl)-3-(4-phenoxyphenyl)pyrrol-2-ylidene]-phenylmethyl]-3-(4-phenoxyphenyl)pyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane

C69H59BF10N2O6 — CID 156629364

IUPAC[5-(4-cyclohexyloxyphenyl)-2-[(Z)-[5-(4-cyclohexyloxyphenyl)-3-(4-phenoxyphenyl)pyrrol-2-ylidene]-phenylmethyl]-3-(4-phenoxyphenyl)pyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane
SMILESFC(F)(F)C(F)(F)COB(OCC(F)(F)C(F)(F)F)n1c(-c2ccc(OC3CCCCC3)cc2)cc(-c2ccc(Oc3ccccc3)cc2)c1/C(=C1\N=C(c2ccc(OC3CCCCC3)cc2)C=C1c1ccc(Oc2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C69H59BF10N2O6/c71-66(72,68(75,76)77)44-83-70(84-45-67(73,74)69(78,79)80)82-62(49-32-40-58(41-33-49)88-54-24-14-5-15-25-54)43-60(47-28-36-56(37-29-47)86-52-20-10-3-11-21-52)65(82)63(50-16-6-1-7-17-50)64-59(46-26-34-55(35-27-46)85-51-18-8-2-9-19-51)42-61(81-64)48-30-38-57(39-31-48)87-53-22-12-4-13-23-53/h1-3,6-11,16-21,26-43,53-54H,4-5,12-15,22-25,44-45H2/b64-63-
InChIKeyBBLLFLRBVURAQE-MJGXADGJSA-N
MW1213.03 g/mol
LogP19.44
Rot. Bonds21

About [5-(4-cyclohexyloxyphenyl)-2-[(Z)-[5-(4-cyclohexyloxyphenyl)-3-(4-phenoxyphenyl)pyrrol-2-ylidene]-phenylmethyl]-3-(4-phenoxyphenyl)pyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane

[5-(4-cyclohexyloxyphenyl)-2-[(Z)-[5-(4-cyclohexyloxyphenyl)-3-(4-phenoxyphenyl)pyrrol-2-ylidene]-phenylmethyl]-3-(4-phenoxyphenyl)pyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane (PubChem CID 156629364) has the molecular formula C69H59BF10N2O6 and a molecular weight of 1213.03 g/mol. Its IUPAC name is [5-(4-cyclohexyloxyphenyl)-2-[(Z)-[5-(4-cyclohexyloxyphenyl)-3-(4-phenoxyphenyl)pyrrol-2-ylidene]-phenylmethyl]-3-(4-phenoxyphenyl)pyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane.

Molecular Properties

Compound Name[5-(4-cyclohexyloxyphenyl)-2-[(Z)-[5-(4-cyclohexyloxyphenyl)-3-(4-phenoxyphenyl)pyrrol-2-ylidene]-phenylmethyl]-3-(4-phenoxyphenyl)pyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane
PubChem CID156629364
Molecular FormulaC69H59BF10N2O6
Molecular Weight1213.03 g/mol
Exact Mass1212.43
IUPAC Name[5-(4-cyclohexyloxyphenyl)-2-[(Z)-[5-(4-cyclohexyloxyphenyl)-3-(4-phenoxyphenyl)pyrrol-2-ylidene]-phenylmethyl]-3-(4-phenoxyphenyl)pyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane
SMILESFC(F)(F)C(F)(F)COB(OCC(F)(F)C(F)(F)F)n1c(-c2ccc(OC3CCCCC3)cc2)cc(-c2ccc(Oc3ccccc3)cc2)c1/C(=C1\N=C(c2ccc(OC3CCCCC3)cc2)C=C1c1ccc(Oc2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C69H59BF10N2O6/c71-66(72,68(75,76)77)44-83-70(84-45-67(73,74)69(78,79)80)82-62(49-32-40-58(41-33-49)88-54-24-14-5-15-25-54)43-60(47-28-36-56(37-29-47)86-52-20-10-3-11-21-52)65(82)63(50-16-6-1-7-17-50)64-59(46-26-34-55(35-27-46)85-51-18-8-2-9-19-51)42-61(81-64)48-30-38-57(39-31-48)87-53-22-12-4-13-23-53/h1-3,6-11,16-21,26-43,53-54H,4-5,12-15,22-25,44-45H2/b64-63-
InChIKeyBBLLFLRBVURAQE-MJGXADGJSA-N
XLogP19.44
TPSA72.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001213.03
LogP ≤ 519.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 [5-(4-cyclohexyloxyphenyl)-2-[(Z)-[5-(4-cyclohexyloxyphenyl)-3-(4-phenoxyphenyl)pyrrol-2-ylidene]-phenylmethyl]-3-(4-phenoxyphenyl)pyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane?
The IUPAC name of [5-(4-cyclohexyloxyphenyl)-2-[(Z)-[5-(4-cyclohexyloxyphenyl)-3-(4-phenoxyphenyl)pyrrol-2-ylidene]-phenylmethyl]-3-(4-phenoxyphenyl)pyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane (CID 156629364) is [5-(4-cyclohexyloxyphenyl)-2-[(Z)-[5-(4-cyclohexyloxyphenyl)-3-(4-phenoxyphenyl)pyrrol-2-ylidene]-phenylmethyl]-3-(4-phenoxyphenyl)pyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane.
What is the SMILES notation for [5-(4-cyclohexyloxyphenyl)-2-[(Z)-[5-(4-cyclohexyloxyphenyl)-3-(4-phenoxyphenyl)pyrrol-2-ylidene]-phenylmethyl]-3-(4-phenoxyphenyl)pyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane?
The canonical SMILES for [5-(4-cyclohexyloxyphenyl)-2-[(Z)-[5-(4-cyclohexyloxyphenyl)-3-(4-phenoxyphenyl)pyrrol-2-ylidene]-phenylmethyl]-3-(4-phenoxyphenyl)pyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane is FC(F)(F)C(F)(F)COB(OCC(F)(F)C(F)(F)F)n1c(-c2ccc(OC3CCCCC3)cc2)cc(-c2ccc(Oc3ccccc3)cc2)c1/C(=C1\N=C(c2ccc(OC3CCCCC3)cc2)C=C1c1ccc(Oc2ccccc2)cc1)c1ccccc1.
What is the InChIKey of [5-(4-cyclohexyloxyphenyl)-2-[(Z)-[5-(4-cyclohexyloxyphenyl)-3-(4-phenoxyphenyl)pyrrol-2-ylidene]-phenylmethyl]-3-(4-phenoxyphenyl)pyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane?
The InChIKey is BBLLFLRBVURAQE-MJGXADGJSA-N. The full InChI is InChI=1S/C69H59BF10N2O6/c71-66(72,68(75,76)77)44-83-70(84-45-67(73,74)69(78,79)80)82-62(49-32-40-58(41-33-49)88-54-24-14-5-15-25-54)43-60(47-28-36-56(37-29-47)86-52-20-10-3-11-21-52)65(82)63(50-16-6-1-7-17-50)64-59(46-26-34-55(35-27-46)85-51-18-8-2-9-19-51)42-61(81-64)48-30-38-57(39-31-48)87-53-22-12-4-13-23-53/h1-3,6-11,16-21,26-43,53-54H,4-5,12-15,22-25,44-45H2/b64-63-.
What are the key properties of [5-(4-cyclohexyloxyphenyl)-2-[(Z)-[5-(4-cyclohexyloxyphenyl)-3-(4-phenoxyphenyl)pyrrol-2-ylidene]-phenylmethyl]-3-(4-phenoxyphenyl)pyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane?
[5-(4-cyclohexyloxyphenyl)-2-[(Z)-[5-(4-cyclohexyloxyphenyl)-3-(4-phenoxyphenyl)pyrrol-2-ylidene]-phenylmethyl]-3-(4-phenoxyphenyl)pyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane has a molecular weight of 1213.03 g/mol, XLogP of 19.44, 21 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-cyclohexyloxyphenyl)-2-[(Z)-[5-(4-cyclohexyloxyphenyl)-3-(4-phenoxyphenyl)pyrrol-2-ylidene]-phenylmethyl]-3-(4-phenoxyphenyl)pyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane is sourced from PubChem (CID 156629364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).