[2-[(Z)-(3,5-dimethylpyrrol-2-ylidene)-[4-(15-phenyl-3-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5,7,9(26),10,12,14,17,19,21(25),22-tridecaenyl)phenyl]methyl]-3,5-dimethylpyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane

C57H39BF10N2O2 — CID 140728246

IUPAC[2-[(Z)-(3,5-dimethylpyrrol-2-ylidene)-[4-(15-phenyl-3-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5,7,9(26),10,12,14,17,19,21(25),22-tridecaenyl)phenyl]methyl]-3,5-dimethylpyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane
SMILESCC1=CC(C)=N/C1=C(/c1ccc(-c2c3c4cccc5cccc(c3c(-c3ccccc3)c3c6cccc7cccc(c23)c76)c54)cc1)c1c(C)cc(C)n1B(OCC(F)(F)C(F)(F)F)OCC(F)(F)C(F)(F)F
InChIInChI=1S/C57H39BF10N2O2/c1-30-26-32(3)69-52(30)47(53-31(2)27-33(4)70(53)58(71-28-54(59,60)56(63,64)65)72-29-55(61,62)57(66,67)68)38-24-22-37(23-25-38)46-50-41-20-10-16-34-14-8-18-39(43(34)41)48(50)45(36-12-6-5-7-13-36)49-40-19-9-15-35-17-11-21-42(44(35)40)51(46)49/h5-27H,28-29H2,1-4H3/b52-47-
InChIKeyMEVDSKNMJJMDTA-ZMSMHUCVSA-N
MW984.74 g/mol
LogP16.68
Rot. Bonds11

About [2-[(Z)-(3,5-dimethylpyrrol-2-ylidene)-[4-(15-phenyl-3-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5,7,9(26),10,12,14,17,19,21(25),22-tridecaenyl)phenyl]methyl]-3,5-dimethylpyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane

[2-[(Z)-(3,5-dimethylpyrrol-2-ylidene)-[4-(15-phenyl-3-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5,7,9(26),10,12,14,17,19,21(25),22-tridecaenyl)phenyl]methyl]-3,5-dimethylpyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane (PubChem CID 140728246) has the molecular formula C57H39BF10N2O2 and a molecular weight of 984.74 g/mol. Its IUPAC name is [2-[(Z)-(3,5-dimethylpyrrol-2-ylidene)-[4-(15-phenyl-3-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5,7,9(26),10,12,14,17,19,21(25),22-tridecaenyl)phenyl]methyl]-3,5-dimethylpyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane.

Molecular Properties

Compound Name[2-[(Z)-(3,5-dimethylpyrrol-2-ylidene)-[4-(15-phenyl-3-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5,7,9(26),10,12,14,17,19,21(25),22-tridecaenyl)phenyl]methyl]-3,5-dimethylpyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane
PubChem CID140728246
Molecular FormulaC57H39BF10N2O2
Molecular Weight984.74 g/mol
Exact Mass984.29
IUPAC Name[2-[(Z)-(3,5-dimethylpyrrol-2-ylidene)-[4-(15-phenyl-3-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5,7,9(26),10,12,14,17,19,21(25),22-tridecaenyl)phenyl]methyl]-3,5-dimethylpyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane
SMILESCC1=CC(C)=N/C1=C(/c1ccc(-c2c3c4cccc5cccc(c3c(-c3ccccc3)c3c6cccc7cccc(c23)c76)c54)cc1)c1c(C)cc(C)n1B(OCC(F)(F)C(F)(F)F)OCC(F)(F)C(F)(F)F
InChIInChI=1S/C57H39BF10N2O2/c1-30-26-32(3)69-52(30)47(53-31(2)27-33(4)70(53)58(71-28-54(59,60)56(63,64)65)72-29-55(61,62)57(66,67)68)38-24-22-37(23-25-38)46-50-41-20-10-16-34-14-8-18-39(43(34)41)48(50)45(36-12-6-5-7-13-36)49-40-19-9-15-35-17-11-21-42(44(35)40)51(46)49/h5-27H,28-29H2,1-4H3/b52-47-
InChIKeyMEVDSKNMJJMDTA-ZMSMHUCVSA-N
XLogP16.68
TPSA35.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500984.74
LogP ≤ 516.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-[(Z)-(3,5-dimethylpyrrol-2-ylidene)-[4-(15-phenyl-3-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5,7,9(26),10,12,14,17,19,21(25),22-tridecaenyl)phenyl]methyl]-3,5-dimethylpyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[(Z)-(3,5-dimethylpyrrol-2-ylidene)-[4-(15-phenyl-3-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5,7,9(26),10,12,14,17,19,21(25),22-tridecaenyl)phenyl]methyl]-3,5-dimethylpyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane?
The IUPAC name of [2-[(Z)-(3,5-dimethylpyrrol-2-ylidene)-[4-(15-phenyl-3-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5,7,9(26),10,12,14,17,19,21(25),22-tridecaenyl)phenyl]methyl]-3,5-dimethylpyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane (CID 140728246) is [2-[(Z)-(3,5-dimethylpyrrol-2-ylidene)-[4-(15-phenyl-3-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5,7,9(26),10,12,14,17,19,21(25),22-tridecaenyl)phenyl]methyl]-3,5-dimethylpyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane.
What is the SMILES notation for [2-[(Z)-(3,5-dimethylpyrrol-2-ylidene)-[4-(15-phenyl-3-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5,7,9(26),10,12,14,17,19,21(25),22-tridecaenyl)phenyl]methyl]-3,5-dimethylpyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane?
The canonical SMILES for [2-[(Z)-(3,5-dimethylpyrrol-2-ylidene)-[4-(15-phenyl-3-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5,7,9(26),10,12,14,17,19,21(25),22-tridecaenyl)phenyl]methyl]-3,5-dimethylpyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane is CC1=CC(C)=N/C1=C(/c1ccc(-c2c3c4cccc5cccc(c3c(-c3ccccc3)c3c6cccc7cccc(c23)c76)c54)cc1)c1c(C)cc(C)n1B(OCC(F)(F)C(F)(F)F)OCC(F)(F)C(F)(F)F.
What is the InChIKey of [2-[(Z)-(3,5-dimethylpyrrol-2-ylidene)-[4-(15-phenyl-3-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5,7,9(26),10,12,14,17,19,21(25),22-tridecaenyl)phenyl]methyl]-3,5-dimethylpyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane?
The InChIKey is MEVDSKNMJJMDTA-ZMSMHUCVSA-N. The full InChI is InChI=1S/C57H39BF10N2O2/c1-30-26-32(3)69-52(30)47(53-31(2)27-33(4)70(53)58(71-28-54(59,60)56(63,64)65)72-29-55(61,62)57(66,67)68)38-24-22-37(23-25-38)46-50-41-20-10-16-34-14-8-18-39(43(34)41)48(50)45(36-12-6-5-7-13-36)49-40-19-9-15-35-17-11-21-42(44(35)40)51(46)49/h5-27H,28-29H2,1-4H3/b52-47-.
What are the key properties of [2-[(Z)-(3,5-dimethylpyrrol-2-ylidene)-[4-(15-phenyl-3-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5,7,9(26),10,12,14,17,19,21(25),22-tridecaenyl)phenyl]methyl]-3,5-dimethylpyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane?
[2-[(Z)-(3,5-dimethylpyrrol-2-ylidene)-[4-(15-phenyl-3-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5,7,9(26),10,12,14,17,19,21(25),22-tridecaenyl)phenyl]methyl]-3,5-dimethylpyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane has a molecular weight of 984.74 g/mol, XLogP of 16.68, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(Z)-(3,5-dimethylpyrrol-2-ylidene)-[4-(15-phenyl-3-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5,7,9(26),10,12,14,17,19,21(25),22-tridecaenyl)phenyl]methyl]-3,5-dimethylpyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane is sourced from PubChem (CID 140728246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).