(Z)-3-(4-fluorophenyl)-N-[3-(4-fluorophenyl)-5-phenyl-4-(2-phenylethynyl)-1H-pyrrol-2-yl]-5-phenyl-4-(2-phenylethynyl)pyrrol-2-imine

C48H29F2N3 — CID 139094763

IUPAC(Z)-3-(4-fluorophenyl)-N-[3-(4-fluorophenyl)-5-phenyl-4-(2-phenylethynyl)-1H-pyrrol-2-yl]-5-phenyl-4-(2-phenylethynyl)pyrrol-2-imine
SMILESFc1ccc(C2=C(C#Cc3ccccc3)C(c3ccccc3)=N/C2=N\c2[nH]c(-c3ccccc3)c(C#Cc3ccccc3)c2-c2ccc(F)cc2)cc1
InChIInChI=1S/C48H29F2N3/c49-39-27-23-35(24-28-39)43-41(31-21-33-13-5-1-6-14-33)45(37-17-9-3-10-18-37)51-47(43)53-48-44(36-25-29-40(50)30-26-36)42(32-22-34-15-7-2-8-16-34)46(52-48)38-19-11-4-12-20-38/h1-20,23-30,51H/b53-48-
InChIKeyNNYPMNZFPWHWCE-FLZGHWKCSA-N
MW685.78 g/mol
LogP11.07
Rot. Bonds5

About (Z)-3-(4-fluorophenyl)-N-[3-(4-fluorophenyl)-5-phenyl-4-(2-phenylethynyl)-1H-pyrrol-2-yl]-5-phenyl-4-(2-phenylethynyl)pyrrol-2-imine

(Z)-3-(4-fluorophenyl)-N-[3-(4-fluorophenyl)-5-phenyl-4-(2-phenylethynyl)-1H-pyrrol-2-yl]-5-phenyl-4-(2-phenylethynyl)pyrrol-2-imine (PubChem CID 139094763) has the molecular formula C48H29F2N3 and a molecular weight of 685.78 g/mol. Its IUPAC name is (Z)-3-(4-fluorophenyl)-N-[3-(4-fluorophenyl)-5-phenyl-4-(2-phenylethynyl)-1H-pyrrol-2-yl]-5-phenyl-4-(2-phenylethynyl)pyrrol-2-imine.

Molecular Properties

Compound Name(Z)-3-(4-fluorophenyl)-N-[3-(4-fluorophenyl)-5-phenyl-4-(2-phenylethynyl)-1H-pyrrol-2-yl]-5-phenyl-4-(2-phenylethynyl)pyrrol-2-imine
PubChem CID139094763
Molecular FormulaC48H29F2N3
Molecular Weight685.78 g/mol
Exact Mass685.23
IUPAC Name(Z)-3-(4-fluorophenyl)-N-[3-(4-fluorophenyl)-5-phenyl-4-(2-phenylethynyl)-1H-pyrrol-2-yl]-5-phenyl-4-(2-phenylethynyl)pyrrol-2-imine
SMILESFc1ccc(C2=C(C#Cc3ccccc3)C(c3ccccc3)=N/C2=N\c2[nH]c(-c3ccccc3)c(C#Cc3ccccc3)c2-c2ccc(F)cc2)cc1
InChIInChI=1S/C48H29F2N3/c49-39-27-23-35(24-28-39)43-41(31-21-33-13-5-1-6-14-33)45(37-17-9-3-10-18-37)51-47(43)53-48-44(36-25-29-40(50)30-26-36)42(32-22-34-15-7-2-8-16-34)46(52-48)38-19-11-4-12-20-38/h1-20,23-30,51H/b53-48-
InChIKeyNNYPMNZFPWHWCE-FLZGHWKCSA-N
XLogP11.07
TPSA40.51 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.78
LogP ≤ 511.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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3-phenyl-N-(3-phenyl-2H-isoindol-1-yl)isoindol-1-imine
CID 66820469
1,2-difluoro-3,4,5,6-tetrakis(2-phenylethynyl)benzene
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1,3,5-trifluoro-2,4,6-tris(2-phenylethynyl)benzene
CID 71374842
1,3,5-trifluoro-2-[2-(4-phenylphenyl)ethynyl]benzene
CID 126725710
2-(4-fluorophenyl)-3-phenyl-1H-quinolin-4-one
CID 19067574
3,4-bis(4-fluorophenyl)-2,5-diphenylcyclopenta-2,4-dien-1-one
CID 634528
4-fluoro-1-(2-phenylethynyl)-2-[2-(2-phenylphenyl)ethynyl]benzene
CID 167529964
4-(4-fluorophenyl)-2-phenyl-5-[4-(trifluoromethyl)phenyl]-1H-imidazole
CID 102333222
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1,4-bis[4-(2-phenylethynyl)phenyl]benzene
CID 3111099

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-fluorophenyl)-N-[3-(4-fluorophenyl)-5-phenyl-4-(2-phenylethynyl)-1H-pyrrol-2-yl]-5-phenyl-4-(2-phenylethynyl)pyrrol-2-imine?
The IUPAC name of (Z)-3-(4-fluorophenyl)-N-[3-(4-fluorophenyl)-5-phenyl-4-(2-phenylethynyl)-1H-pyrrol-2-yl]-5-phenyl-4-(2-phenylethynyl)pyrrol-2-imine (CID 139094763) is (Z)-3-(4-fluorophenyl)-N-[3-(4-fluorophenyl)-5-phenyl-4-(2-phenylethynyl)-1H-pyrrol-2-yl]-5-phenyl-4-(2-phenylethynyl)pyrrol-2-imine.
What is the SMILES notation for (Z)-3-(4-fluorophenyl)-N-[3-(4-fluorophenyl)-5-phenyl-4-(2-phenylethynyl)-1H-pyrrol-2-yl]-5-phenyl-4-(2-phenylethynyl)pyrrol-2-imine?
The canonical SMILES for (Z)-3-(4-fluorophenyl)-N-[3-(4-fluorophenyl)-5-phenyl-4-(2-phenylethynyl)-1H-pyrrol-2-yl]-5-phenyl-4-(2-phenylethynyl)pyrrol-2-imine is Fc1ccc(C2=C(C#Cc3ccccc3)C(c3ccccc3)=N/C2=N\c2[nH]c(-c3ccccc3)c(C#Cc3ccccc3)c2-c2ccc(F)cc2)cc1.
What is the InChIKey of (Z)-3-(4-fluorophenyl)-N-[3-(4-fluorophenyl)-5-phenyl-4-(2-phenylethynyl)-1H-pyrrol-2-yl]-5-phenyl-4-(2-phenylethynyl)pyrrol-2-imine?
The InChIKey is NNYPMNZFPWHWCE-FLZGHWKCSA-N. The full InChI is InChI=1S/C48H29F2N3/c49-39-27-23-35(24-28-39)43-41(31-21-33-13-5-1-6-14-33)45(37-17-9-3-10-18-37)51-47(43)53-48-44(36-25-29-40(50)30-26-36)42(32-22-34-15-7-2-8-16-34)46(52-48)38-19-11-4-12-20-38/h1-20,23-30,51H/b53-48-.
What are the key properties of (Z)-3-(4-fluorophenyl)-N-[3-(4-fluorophenyl)-5-phenyl-4-(2-phenylethynyl)-1H-pyrrol-2-yl]-5-phenyl-4-(2-phenylethynyl)pyrrol-2-imine?
(Z)-3-(4-fluorophenyl)-N-[3-(4-fluorophenyl)-5-phenyl-4-(2-phenylethynyl)-1H-pyrrol-2-yl]-5-phenyl-4-(2-phenylethynyl)pyrrol-2-imine has a molecular weight of 685.78 g/mol, XLogP of 11.07, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-fluorophenyl)-N-[3-(4-fluorophenyl)-5-phenyl-4-(2-phenylethynyl)-1H-pyrrol-2-yl]-5-phenyl-4-(2-phenylethynyl)pyrrol-2-imine is sourced from PubChem (CID 139094763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).