[2-[(Z)-(3,5-diphenylpyrrol-2-ylidene)-(9-phenylcarbazol-3-yl)methyl]-5-(4-methoxyphenyl)-3-phenylpyrrol-1-yl]-difluoroborane

C52H36BF2N3O — CID 145222981

IUPAC[2-[(Z)-(3,5-diphenylpyrrol-2-ylidene)-(9-phenylcarbazol-3-yl)methyl]-5-(4-methoxyphenyl)-3-phenylpyrrol-1-yl]-difluoroborane
SMILESCOc1ccc(-c2cc(-c3ccccc3)c(/C(=C3\N=C(c4ccccc4)C=C3c3ccccc3)c3ccc4c(c3)c3ccccc3n4-c3ccccc3)n2B(F)F)cc1
InChIInChI=1S/C52H36BF2N3O/c1-59-41-29-26-38(27-30-41)49-34-44(36-18-8-3-9-19-36)52(58(49)53(54)55)50(51-43(35-16-6-2-7-17-35)33-46(56-51)37-20-10-4-11-21-37)39-28-31-48-45(32-39)42-24-14-15-25-47(42)57(48)40-22-12-5-13-23-40/h2-34H,1H3/b51-50-
InChIKeyFMPMWJRBHAKBRW-NRLHQGGNSA-N
MW767.69 g/mol
LogP13.05
Rot. Bonds9

About [2-[(Z)-(3,5-diphenylpyrrol-2-ylidene)-(9-phenylcarbazol-3-yl)methyl]-5-(4-methoxyphenyl)-3-phenylpyrrol-1-yl]-difluoroborane

[2-[(Z)-(3,5-diphenylpyrrol-2-ylidene)-(9-phenylcarbazol-3-yl)methyl]-5-(4-methoxyphenyl)-3-phenylpyrrol-1-yl]-difluoroborane (PubChem CID 145222981) has the molecular formula C52H36BF2N3O and a molecular weight of 767.69 g/mol. Its IUPAC name is [2-[(Z)-(3,5-diphenylpyrrol-2-ylidene)-(9-phenylcarbazol-3-yl)methyl]-5-(4-methoxyphenyl)-3-phenylpyrrol-1-yl]-difluoroborane.

Molecular Properties

Compound Name[2-[(Z)-(3,5-diphenylpyrrol-2-ylidene)-(9-phenylcarbazol-3-yl)methyl]-5-(4-methoxyphenyl)-3-phenylpyrrol-1-yl]-difluoroborane
PubChem CID145222981
Molecular FormulaC52H36BF2N3O
Molecular Weight767.69 g/mol
Exact Mass767.29
IUPAC Name[2-[(Z)-(3,5-diphenylpyrrol-2-ylidene)-(9-phenylcarbazol-3-yl)methyl]-5-(4-methoxyphenyl)-3-phenylpyrrol-1-yl]-difluoroborane
SMILESCOc1ccc(-c2cc(-c3ccccc3)c(/C(=C3\N=C(c4ccccc4)C=C3c3ccccc3)c3ccc4c(c3)c3ccccc3n4-c3ccccc3)n2B(F)F)cc1
InChIInChI=1S/C52H36BF2N3O/c1-59-41-29-26-38(27-30-41)49-34-44(36-18-8-3-9-19-36)52(58(49)53(54)55)50(51-43(35-16-6-2-7-17-35)33-46(56-51)37-20-10-4-11-21-37)39-28-31-48-45(32-39)42-24-14-15-25-47(42)57(48)40-22-12-5-13-23-40/h2-34H,1H3/b51-50-
InChIKeyFMPMWJRBHAKBRW-NRLHQGGNSA-N
XLogP13.05
TPSA31.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.69
LogP ≤ 513.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-diphenylpyrrol-2-ylidene)-(9-phenylcarbazol-3-yl)methyl]-5-(4-methoxyphenyl)-3-phenylpyrrol-1-yl]-difluoroborane?
The IUPAC name of [2-[(Z)-(3,5-diphenylpyrrol-2-ylidene)-(9-phenylcarbazol-3-yl)methyl]-5-(4-methoxyphenyl)-3-phenylpyrrol-1-yl]-difluoroborane (CID 145222981) is [2-[(Z)-(3,5-diphenylpyrrol-2-ylidene)-(9-phenylcarbazol-3-yl)methyl]-5-(4-methoxyphenyl)-3-phenylpyrrol-1-yl]-difluoroborane.
What is the SMILES notation for [2-[(Z)-(3,5-diphenylpyrrol-2-ylidene)-(9-phenylcarbazol-3-yl)methyl]-5-(4-methoxyphenyl)-3-phenylpyrrol-1-yl]-difluoroborane?
The canonical SMILES for [2-[(Z)-(3,5-diphenylpyrrol-2-ylidene)-(9-phenylcarbazol-3-yl)methyl]-5-(4-methoxyphenyl)-3-phenylpyrrol-1-yl]-difluoroborane is COc1ccc(-c2cc(-c3ccccc3)c(/C(=C3\N=C(c4ccccc4)C=C3c3ccccc3)c3ccc4c(c3)c3ccccc3n4-c3ccccc3)n2B(F)F)cc1.
What is the InChIKey of [2-[(Z)-(3,5-diphenylpyrrol-2-ylidene)-(9-phenylcarbazol-3-yl)methyl]-5-(4-methoxyphenyl)-3-phenylpyrrol-1-yl]-difluoroborane?
The InChIKey is FMPMWJRBHAKBRW-NRLHQGGNSA-N. The full InChI is InChI=1S/C52H36BF2N3O/c1-59-41-29-26-38(27-30-41)49-34-44(36-18-8-3-9-19-36)52(58(49)53(54)55)50(51-43(35-16-6-2-7-17-35)33-46(56-51)37-20-10-4-11-21-37)39-28-31-48-45(32-39)42-24-14-15-25-47(42)57(48)40-22-12-5-13-23-40/h2-34H,1H3/b51-50-.
What are the key properties of [2-[(Z)-(3,5-diphenylpyrrol-2-ylidene)-(9-phenylcarbazol-3-yl)methyl]-5-(4-methoxyphenyl)-3-phenylpyrrol-1-yl]-difluoroborane?
[2-[(Z)-(3,5-diphenylpyrrol-2-ylidene)-(9-phenylcarbazol-3-yl)methyl]-5-(4-methoxyphenyl)-3-phenylpyrrol-1-yl]-difluoroborane has a molecular weight of 767.69 g/mol, XLogP of 13.05, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(Z)-(3,5-diphenylpyrrol-2-ylidene)-(9-phenylcarbazol-3-yl)methyl]-5-(4-methoxyphenyl)-3-phenylpyrrol-1-yl]-difluoroborane is sourced from PubChem (CID 145222981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).