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

C50H49BF2N2O3 — CID 58501113

IUPAC[3-(4-tert-butylphenyl)-2-[(Z)-[3-(4-tert-butylphenyl)-5-(4-methoxyphenyl)pyrrol-2-ylidene]-(2-methoxyphenyl)methyl]-5-(4-methoxyphenyl)pyrrol-1-yl]-difluoroborane
SMILESCOc1ccc(C2=N/C(=C(/c3ccccc3OC)c3c(-c4ccc(C(C)(C)C)cc4)cc(-c4ccc(OC)cc4)n3B(F)F)C(c3ccc(C(C)(C)C)cc3)=C2)cc1
InChIInChI=1S/C50H49BF2N2O3/c1-49(2,3)36-22-14-32(15-23-36)41-30-43(34-18-26-38(56-7)27-19-34)54-47(41)46(40-12-10-11-13-45(40)58-9)48-42(33-16-24-37(25-17-33)50(4,5)6)31-44(55(48)51(52)53)35-20-28-39(57-8)29-21-35/h10-31H,1-9H3/b47-46-
InChIKeyRFBHQBVKIGJMMP-GNUNVXCFSA-N
MW774.76 g/mol
LogP12.56
Rot. Bonds10

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

[3-(4-tert-butylphenyl)-2-[(Z)-[3-(4-tert-butylphenyl)-5-(4-methoxyphenyl)pyrrol-2-ylidene]-(2-methoxyphenyl)methyl]-5-(4-methoxyphenyl)pyrrol-1-yl]-difluoroborane (PubChem CID 58501113) has the molecular formula C50H49BF2N2O3 and a molecular weight of 774.76 g/mol. Its IUPAC name is [3-(4-tert-butylphenyl)-2-[(Z)-[3-(4-tert-butylphenyl)-5-(4-methoxyphenyl)pyrrol-2-ylidene]-(2-methoxyphenyl)methyl]-5-(4-methoxyphenyl)pyrrol-1-yl]-difluoroborane.

Molecular Properties

Compound Name[3-(4-tert-butylphenyl)-2-[(Z)-[3-(4-tert-butylphenyl)-5-(4-methoxyphenyl)pyrrol-2-ylidene]-(2-methoxyphenyl)methyl]-5-(4-methoxyphenyl)pyrrol-1-yl]-difluoroborane
PubChem CID58501113
Molecular FormulaC50H49BF2N2O3
Molecular Weight774.76 g/mol
Exact Mass774.38
IUPAC Name[3-(4-tert-butylphenyl)-2-[(Z)-[3-(4-tert-butylphenyl)-5-(4-methoxyphenyl)pyrrol-2-ylidene]-(2-methoxyphenyl)methyl]-5-(4-methoxyphenyl)pyrrol-1-yl]-difluoroborane
SMILESCOc1ccc(C2=N/C(=C(/c3ccccc3OC)c3c(-c4ccc(C(C)(C)C)cc4)cc(-c4ccc(OC)cc4)n3B(F)F)C(c3ccc(C(C)(C)C)cc3)=C2)cc1
InChIInChI=1S/C50H49BF2N2O3/c1-49(2,3)36-22-14-32(15-23-36)41-30-43(34-18-26-38(56-7)27-19-34)54-47(41)46(40-12-10-11-13-45(40)58-9)48-42(33-16-24-37(25-17-33)50(4,5)6)31-44(55(48)51(52)53)35-20-28-39(57-8)29-21-35/h10-31H,1-9H3/b47-46-
InChIKeyRFBHQBVKIGJMMP-GNUNVXCFSA-N
XLogP12.56
TPSA44.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.76
LogP ≤ 512.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,2-Difluoro-11-iodo-4,12-bis(4-methoxyphenyl)-6,10-diphenyl-3,8-diaza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
CID 162659301
11-Bromo-2,2-difluoro-4,12-bis(4-methoxyphenyl)-6,10-diphenyl-3,8-diaza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
CID 162666849
4-[(E)-2-[2,2-difluoro-4,12-bis[(E)-2-(4-methoxyphenyl)ethenyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl]ethenyl]-N,N-dimethylaniline
CID 168273725
2,2-Difluoro-4,12-bis(4-methoxyphenyl)-6,10-diphenyl-3,8-diaza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
CID 162650519
[5,10,15,20-Tetrakis(4-methoxyphenyl)porphyrinato]cobalt(II)
CID 4009493
2,4,6-Tris(4-methoxyphenyl)pyridine
CID 333910
N-[[4-[10-[4-(diethylaminomethyl)phenyl]-2,2-difluoro-11-iodo-4,12-bis(4-methoxyphenyl)-3,8-diaza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-6-yl]phenyl]methyl]-N-ethylethanamine
CID 177650482
2,6-Bis(4-methoxyphenyl)-4-phenylpyridine
CID 333909
5,5-Difluoro-10-(hex-5-yn-1-yl)-3,7-bis(4-methoxyphenyl)-5H-dipyrrolo[1,2-c:2',1'-f][1,3,2]diazaborinin-4-ium-5-uide
CID 46912118
CID 56648804
CID 56648804
3-(4-Methoxyphenyl)-6-methyl-4-phenyl-2-[4-(trifluoromethyl)phenyl]pyridine
CID 134944926
1-Benzyl-3-[3,5-bis(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)-2-(4-methylphenyl)pyrrole
CID 134959331

Frequently Asked Questions

What is the IUPAC name of [3-(4-tert-butylphenyl)-2-[(Z)-[3-(4-tert-butylphenyl)-5-(4-methoxyphenyl)pyrrol-2-ylidene]-(2-methoxyphenyl)methyl]-5-(4-methoxyphenyl)pyrrol-1-yl]-difluoroborane?
The IUPAC name of [3-(4-tert-butylphenyl)-2-[(Z)-[3-(4-tert-butylphenyl)-5-(4-methoxyphenyl)pyrrol-2-ylidene]-(2-methoxyphenyl)methyl]-5-(4-methoxyphenyl)pyrrol-1-yl]-difluoroborane (CID 58501113) is [3-(4-tert-butylphenyl)-2-[(Z)-[3-(4-tert-butylphenyl)-5-(4-methoxyphenyl)pyrrol-2-ylidene]-(2-methoxyphenyl)methyl]-5-(4-methoxyphenyl)pyrrol-1-yl]-difluoroborane.
What is the SMILES notation for [3-(4-tert-butylphenyl)-2-[(Z)-[3-(4-tert-butylphenyl)-5-(4-methoxyphenyl)pyrrol-2-ylidene]-(2-methoxyphenyl)methyl]-5-(4-methoxyphenyl)pyrrol-1-yl]-difluoroborane?
The canonical SMILES for [3-(4-tert-butylphenyl)-2-[(Z)-[3-(4-tert-butylphenyl)-5-(4-methoxyphenyl)pyrrol-2-ylidene]-(2-methoxyphenyl)methyl]-5-(4-methoxyphenyl)pyrrol-1-yl]-difluoroborane is COc1ccc(C2=N/C(=C(/c3ccccc3OC)c3c(-c4ccc(C(C)(C)C)cc4)cc(-c4ccc(OC)cc4)n3B(F)F)C(c3ccc(C(C)(C)C)cc3)=C2)cc1.
What is the InChIKey of [3-(4-tert-butylphenyl)-2-[(Z)-[3-(4-tert-butylphenyl)-5-(4-methoxyphenyl)pyrrol-2-ylidene]-(2-methoxyphenyl)methyl]-5-(4-methoxyphenyl)pyrrol-1-yl]-difluoroborane?
The InChIKey is RFBHQBVKIGJMMP-GNUNVXCFSA-N. The full InChI is InChI=1S/C50H49BF2N2O3/c1-49(2,3)36-22-14-32(15-23-36)41-30-43(34-18-26-38(56-7)27-19-34)54-47(41)46(40-12-10-11-13-45(40)58-9)48-42(33-16-24-37(25-17-33)50(4,5)6)31-44(55(48)51(52)53)35-20-28-39(57-8)29-21-35/h10-31H,1-9H3/b47-46-.
What are the key properties of [3-(4-tert-butylphenyl)-2-[(Z)-[3-(4-tert-butylphenyl)-5-(4-methoxyphenyl)pyrrol-2-ylidene]-(2-methoxyphenyl)methyl]-5-(4-methoxyphenyl)pyrrol-1-yl]-difluoroborane?
[3-(4-tert-butylphenyl)-2-[(Z)-[3-(4-tert-butylphenyl)-5-(4-methoxyphenyl)pyrrol-2-ylidene]-(2-methoxyphenyl)methyl]-5-(4-methoxyphenyl)pyrrol-1-yl]-difluoroborane has a molecular weight of 774.76 g/mol, XLogP of 12.56, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-tert-butylphenyl)-2-[(Z)-[3-(4-tert-butylphenyl)-5-(4-methoxyphenyl)pyrrol-2-ylidene]-(2-methoxyphenyl)methyl]-5-(4-methoxyphenyl)pyrrol-1-yl]-difluoroborane is sourced from PubChem (CID 58501113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).