[3-(2,4-dimethylphenyl)-2-[(Z)-[3-(2,4-dimethylphenyl)-5-(4-methoxyphenyl)pyrrol-2-ylidene]methyl]-5-(4-methoxyphenyl)pyrrol-1-yl]-difluoroborane

C39H35BF2N2O2 — CID 87430190

IUPAC[3-(2,4-dimethylphenyl)-2-[(Z)-[3-(2,4-dimethylphenyl)-5-(4-methoxyphenyl)pyrrol-2-ylidene]methyl]-5-(4-methoxyphenyl)pyrrol-1-yl]-difluoroborane
SMILESCOc1ccc(C2=N/C(=C\c3c(-c4ccc(C)cc4C)cc(-c4ccc(OC)cc4)n3B(F)F)C(c3ccc(C)cc3C)=C2)cc1
InChIInChI=1S/C39H35BF2N2O2/c1-24-7-17-32(26(3)19-24)34-21-36(28-9-13-30(45-5)14-10-28)43-37(34)23-39-35(33-18-8-25(2)20-27(33)4)22-38(44(39)40(41)42)29-11-15-31(46-6)16-12-29/h7-23H,1-6H3/b37-23-
InChIKeyTXRBKTWXUBSRTH-RHKOWXKBSA-N
MW612.53 g/mol
LogP9.77
Rot. Bonds8

About [3-(2,4-dimethylphenyl)-2-[(Z)-[3-(2,4-dimethylphenyl)-5-(4-methoxyphenyl)pyrrol-2-ylidene]methyl]-5-(4-methoxyphenyl)pyrrol-1-yl]-difluoroborane

[3-(2,4-dimethylphenyl)-2-[(Z)-[3-(2,4-dimethylphenyl)-5-(4-methoxyphenyl)pyrrol-2-ylidene]methyl]-5-(4-methoxyphenyl)pyrrol-1-yl]-difluoroborane (PubChem CID 87430190) has the molecular formula C39H35BF2N2O2 and a molecular weight of 612.53 g/mol. Its IUPAC name is [3-(2,4-dimethylphenyl)-2-[(Z)-[3-(2,4-dimethylphenyl)-5-(4-methoxyphenyl)pyrrol-2-ylidene]methyl]-5-(4-methoxyphenyl)pyrrol-1-yl]-difluoroborane.

Molecular Properties

Compound Name[3-(2,4-dimethylphenyl)-2-[(Z)-[3-(2,4-dimethylphenyl)-5-(4-methoxyphenyl)pyrrol-2-ylidene]methyl]-5-(4-methoxyphenyl)pyrrol-1-yl]-difluoroborane
PubChem CID87430190
Molecular FormulaC39H35BF2N2O2
Molecular Weight612.53 g/mol
Exact Mass612.28
IUPAC Name[3-(2,4-dimethylphenyl)-2-[(Z)-[3-(2,4-dimethylphenyl)-5-(4-methoxyphenyl)pyrrol-2-ylidene]methyl]-5-(4-methoxyphenyl)pyrrol-1-yl]-difluoroborane
SMILESCOc1ccc(C2=N/C(=C\c3c(-c4ccc(C)cc4C)cc(-c4ccc(OC)cc4)n3B(F)F)C(c3ccc(C)cc3C)=C2)cc1
InChIInChI=1S/C39H35BF2N2O2/c1-24-7-17-32(26(3)19-24)34-21-36(28-9-13-30(45-5)14-10-28)43-37(34)23-39-35(33-18-8-25(2)20-27(33)4)22-38(44(39)40(41)42)29-11-15-31(46-6)16-12-29/h7-23H,1-6H3/b37-23-
InChIKeyTXRBKTWXUBSRTH-RHKOWXKBSA-N
XLogP9.77
TPSA35.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.53
LogP ≤ 59.77
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 [3-(2,4-dimethylphenyl)-2-[(Z)-[3-(2,4-dimethylphenyl)-5-(4-methoxyphenyl)pyrrol-2-ylidene]methyl]-5-(4-methoxyphenyl)pyrrol-1-yl]-difluoroborane?
The IUPAC name of [3-(2,4-dimethylphenyl)-2-[(Z)-[3-(2,4-dimethylphenyl)-5-(4-methoxyphenyl)pyrrol-2-ylidene]methyl]-5-(4-methoxyphenyl)pyrrol-1-yl]-difluoroborane (CID 87430190) is [3-(2,4-dimethylphenyl)-2-[(Z)-[3-(2,4-dimethylphenyl)-5-(4-methoxyphenyl)pyrrol-2-ylidene]methyl]-5-(4-methoxyphenyl)pyrrol-1-yl]-difluoroborane.
What is the SMILES notation for [3-(2,4-dimethylphenyl)-2-[(Z)-[3-(2,4-dimethylphenyl)-5-(4-methoxyphenyl)pyrrol-2-ylidene]methyl]-5-(4-methoxyphenyl)pyrrol-1-yl]-difluoroborane?
The canonical SMILES for [3-(2,4-dimethylphenyl)-2-[(Z)-[3-(2,4-dimethylphenyl)-5-(4-methoxyphenyl)pyrrol-2-ylidene]methyl]-5-(4-methoxyphenyl)pyrrol-1-yl]-difluoroborane is COc1ccc(C2=N/C(=C\c3c(-c4ccc(C)cc4C)cc(-c4ccc(OC)cc4)n3B(F)F)C(c3ccc(C)cc3C)=C2)cc1.
What is the InChIKey of [3-(2,4-dimethylphenyl)-2-[(Z)-[3-(2,4-dimethylphenyl)-5-(4-methoxyphenyl)pyrrol-2-ylidene]methyl]-5-(4-methoxyphenyl)pyrrol-1-yl]-difluoroborane?
The InChIKey is TXRBKTWXUBSRTH-RHKOWXKBSA-N. The full InChI is InChI=1S/C39H35BF2N2O2/c1-24-7-17-32(26(3)19-24)34-21-36(28-9-13-30(45-5)14-10-28)43-37(34)23-39-35(33-18-8-25(2)20-27(33)4)22-38(44(39)40(41)42)29-11-15-31(46-6)16-12-29/h7-23H,1-6H3/b37-23-.
What are the key properties of [3-(2,4-dimethylphenyl)-2-[(Z)-[3-(2,4-dimethylphenyl)-5-(4-methoxyphenyl)pyrrol-2-ylidene]methyl]-5-(4-methoxyphenyl)pyrrol-1-yl]-difluoroborane?
[3-(2,4-dimethylphenyl)-2-[(Z)-[3-(2,4-dimethylphenyl)-5-(4-methoxyphenyl)pyrrol-2-ylidene]methyl]-5-(4-methoxyphenyl)pyrrol-1-yl]-difluoroborane has a molecular weight of 612.53 g/mol, XLogP of 9.77, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,4-dimethylphenyl)-2-[(Z)-[3-(2,4-dimethylphenyl)-5-(4-methoxyphenyl)pyrrol-2-ylidene]methyl]-5-(4-methoxyphenyl)pyrrol-1-yl]-difluoroborane is sourced from PubChem (CID 87430190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).