bis[2-[4-[2-[4-[(Z)-(1-difluoroboranyl-4-ethyl-3,5-dimethylpyrrol-2-yl)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)methyl]phenyl]ethynyl]phenyl]ethynyl]-[1-(4-methoxyphenyl)-3-[(Z)-[7-(4-methoxyphenyl)isoindol-1-ylidene]methyl]isoindol-2-yl]borane

C97H83B3F4N6O2 — CID 101491369

IUPACbis[2-[4-[2-[4-[(Z)-(1-difluoroboranyl-4-ethyl-3,5-dimethylpyrrol-2-yl)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)methyl]phenyl]ethynyl]phenyl]ethynyl]-[1-(4-methoxyphenyl)-3-[(Z)-[7-(4-methoxyphenyl)isoindol-1-ylidene]methyl]isoindol-2-yl]borane
SMILESCCC1=C(C)/C(=C(\c2ccc(C#Cc3ccc(C#CB(C#Cc4ccc(C#Cc5ccc(/C(=C6/N=C(C)C(CC)=C6C)c6c(C)c(CC)c(C)n6B(F)F)cc5)cc4)n4c(/C=C5\N=Cc6cccc(-c7ccc(OC)cc7)c65)c5ccccc5c4-c4ccc(OC)cc4)cc3)cc2)c2c(C)c(CC)c(C)n2B(F)F)N=C1C
InChIInChI=1S/C97H83B3F4N6O2/c1-15-81-60(5)93(106-64(81)9)91(95-62(7)83(17-3)66(11)108(95)99(101)102)75-42-38-70(39-43-75)28-26-68-30-34-72(35-31-68)54-56-98(110-89(86-23-19-20-24-87(86)97(110)77-48-52-80(112-14)53-49-77)58-88-90-78(59-105-88)22-21-25-85(90)74-46-50-79(111-13)51-47-74)57-55-73-36-32-69(33-37-73)27-29-71-40-44-76(45-41-71)92(94-61(6)82(16-2)65(10)107-94)96-63(8)84(18-4)67(12)109(96)100(103)104/h19-25,30-53,58-59H,15-18H2,1-14H3/b88-58-,93-91-,94-92-
InChIKeyXVCBPIFPTMHIAY-QFVZLJNTSA-N
MW1473.20 g/mol
LogP22.17
Rot. Bonds16

About bis[2-[4-[2-[4-[(Z)-(1-difluoroboranyl-4-ethyl-3,5-dimethylpyrrol-2-yl)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)methyl]phenyl]ethynyl]phenyl]ethynyl]-[1-(4-methoxyphenyl)-3-[(Z)-[7-(4-methoxyphenyl)isoindol-1-ylidene]methyl]isoindol-2-yl]borane

bis[2-[4-[2-[4-[(Z)-(1-difluoroboranyl-4-ethyl-3,5-dimethylpyrrol-2-yl)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)methyl]phenyl]ethynyl]phenyl]ethynyl]-[1-(4-methoxyphenyl)-3-[(Z)-[7-(4-methoxyphenyl)isoindol-1-ylidene]methyl]isoindol-2-yl]borane (PubChem CID 101491369) has the molecular formula C97H83B3F4N6O2 and a molecular weight of 1473.20 g/mol. Its IUPAC name is bis[2-[4-[2-[4-[(Z)-(1-difluoroboranyl-4-ethyl-3,5-dimethylpyrrol-2-yl)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)methyl]phenyl]ethynyl]phenyl]ethynyl]-[1-(4-methoxyphenyl)-3-[(Z)-[7-(4-methoxyphenyl)isoindol-1-ylidene]methyl]isoindol-2-yl]borane.

Molecular Properties

Compound Namebis[2-[4-[2-[4-[(Z)-(1-difluoroboranyl-4-ethyl-3,5-dimethylpyrrol-2-yl)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)methyl]phenyl]ethynyl]phenyl]ethynyl]-[1-(4-methoxyphenyl)-3-[(Z)-[7-(4-methoxyphenyl)isoindol-1-ylidene]methyl]isoindol-2-yl]borane
PubChem CID101491369
Molecular FormulaC97H83B3F4N6O2
Molecular Weight1473.20 g/mol
Exact Mass1472.68
IUPAC Namebis[2-[4-[2-[4-[(Z)-(1-difluoroboranyl-4-ethyl-3,5-dimethylpyrrol-2-yl)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)methyl]phenyl]ethynyl]phenyl]ethynyl]-[1-(4-methoxyphenyl)-3-[(Z)-[7-(4-methoxyphenyl)isoindol-1-ylidene]methyl]isoindol-2-yl]borane
SMILESCCC1=C(C)/C(=C(\c2ccc(C#Cc3ccc(C#CB(C#Cc4ccc(C#Cc5ccc(/C(=C6/N=C(C)C(CC)=C6C)c6c(C)c(CC)c(C)n6B(F)F)cc5)cc4)n4c(/C=C5\N=Cc6cccc(-c7ccc(OC)cc7)c65)c5ccccc5c4-c4ccc(OC)cc4)cc3)cc2)c2c(C)c(CC)c(C)n2B(F)F)N=C1C
InChIInChI=1S/C97H83B3F4N6O2/c1-15-81-60(5)93(106-64(81)9)91(95-62(7)83(17-3)66(11)108(95)99(101)102)75-42-38-70(39-43-75)28-26-68-30-34-72(35-31-68)54-56-98(110-89(86-23-19-20-24-87(86)97(110)77-48-52-80(112-14)53-49-77)58-88-90-78(59-105-88)22-21-25-85(90)74-46-50-79(111-13)51-47-74)57-55-73-36-32-69(33-37-73)27-29-71-40-44-76(45-41-71)92(94-61(6)82(16-2)65(10)107-94)96-63(8)84(18-4)67(12)109(96)100(103)104/h19-25,30-53,58-59H,15-18H2,1-14H3/b88-58-,93-91-,94-92-
InChIKeyXVCBPIFPTMHIAY-QFVZLJNTSA-N
XLogP22.17
TPSA70.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms112
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001473.20
LogP ≤ 522.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze bis[2-[4-[2-[4-[(Z)-(1-difluoroboranyl-4-ethyl-3,5-dimethylpyrrol-2-yl)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)methyl]phenyl]ethynyl]phenyl]ethynyl]-[1-(4-methoxyphenyl)-3-[(Z)-[7-(4-methoxyphenyl)isoindol-1-ylidene]methyl]isoindol-2-yl]borane with MolForge

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Related Compounds

[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
[2-[(Z)-[3,5-bis(4-methoxyphenyl)pyrrol-2-ylidene]-(2,4-dimethylphenyl)methyl]-3,5-bis(4-methoxyphenyl)pyrrol-1-yl]-difluoroborane
CID 89876957
12,12-Difluoro-10,14-bis(4-methoxyphenyl)-13-aza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4,6,8,10,14,16,18-nonaene
CID 140738592
[2-[(Z)-(3,5-diphenylpyrrol-2-ylidene)-(9-phenylcarbazol-3-yl)methyl]-5-(4-methoxyphenyl)-3-phenylpyrrol-1-yl]-difluoroborane
CID 145222981
[3-(4-tert-butylphenyl)-2-[(Z)-[3-(4-tert-butylphenyl)-5-(4-methylphenyl)pyrrol-2-ylidene]methyl]-5-(4-methoxyphenyl)pyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane;[5-(4-tert-butylphenyl)-2-[(Z)-[5-(4-tert-butylphenyl)-3-(3,4,5-trimethylphenyl)pyrrol-2-ylidene]methyl]-3-(3,4,5-trimethylphenyl)pyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane;[5-(4-cyclohexylphenyl)-2-[(Z)-[5-(4-cyclohexylphenyl)-3-(2,4,5-trimethylphenyl)pyrrol-2-ylidene]methyl]-3-(2,4,5-trimethylphenyl)pyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane
CID 157203702
CID 158318505
CID 158318505
[2-[(Z)-[3,5-bis(4-tert-butylphenyl)pyrrol-2-ylidene]methyl]-3,5-bis(4-methoxyphenyl)pyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane;[2-[(Z)-[3,5-bis(4-tert-butylphenyl)pyrrol-2-ylidene]methyl]-3,5-diphenylpyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane;[5-(4-tert-butylphenyl)-2-[(Z)-[5-(4-tert-butylphenyl)-3-(4-methylphenyl)pyrrol-2-ylidene]methyl]-3-(4-methoxyphenyl)pyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane;[3-(2,4-dimethylphenyl)-2-[(Z)-[3-(2,4-dimethylphenyl)-5-(4-methylphenyl)pyrrol-2-ylidene]methyl]-5-(4-methoxyphenyl)pyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane
CID 158554335
N-[4-(4-carbazol-9-ylphenyl)phenyl]-N-[4-[3-(4-methoxyphenyl)phenyl]phenyl]-4-phenylaniline;N-[4-(4-carbazol-9-ylphenyl)phenyl]-4-phenyl-N-[4-[3-[4-(trifluoromethoxy)phenyl]phenyl]phenyl]aniline;N-[4-(4-carbazol-9-ylphenyl)phenyl]-4-phenyl-N-[4-[3-[4-(trifluoromethyl)phenyl]phenyl]phenyl]aniline
CID 158591770
[2-[(Z)-[3,5-bis(4-tert-butylphenyl)pyrrol-2-ylidene]methyl]-3,5-bis(4-tert-butylphenyl)pyrrol-1-yl]-fluoro-(2,2,3,3,3-pentafluoropropoxy)borane;[3-(2,4-dimethylphenyl)-2-[(Z)-[3-(2,4-dimethylphenyl)-5-(4-methylphenyl)pyrrol-2-ylidene]methyl]-5-(4-methoxyphenyl)pyrrol-1-yl]-fluoro-(2,2,3,3,3-pentafluoropropoxy)borane;[3-(2,4-dimethylphenyl)-5-(4-methoxyphenyl)-2-[(Z)-[3-(4-methylphenyl)isoindol-1-ylidene]-phenylmethyl]pyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane;[2-[(Z)-(2-methylphenyl)-[3-(4-methylphenyl)isoindol-1-ylidene]methyl]-3,5-diphenylpyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane
CID 158612988
[2-[(Z)-[3,5-bis(4-fluorophenyl)pyrrol-2-ylidene]-phenylmethyl]-3,5-bis(4-fluorophenyl)pyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane;[2-[(Z)-[3,5-bis(4-methylphenyl)pyrrol-2-ylidene]methyl]-3,5-bis(4-methoxyphenyl)pyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane;[2-[(Z)-[3,5-bis(4-phenylphenyl)pyrrol-2-ylidene]-phenylmethyl]-3,5-bis(4-phenylphenyl)pyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane;[3-naphthalen-1-yl-2-[(Z)-(3-naphthalen-1-yl-5-phenylpyrrol-2-ylidene)methyl]-5-phenylpyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane
CID 158629806
[2-[(Z)-[3,5-bis(4-fluorophenyl)pyrrol-2-ylidene]-phenylmethyl]-3,5-bis(4-fluorophenyl)pyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane;[2-[(Z)-[3,5-bis(4-phenylphenyl)pyrrol-2-ylidene]-phenylmethyl]-3,5-bis(4-phenylphenyl)pyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane;[5-(4-cyclohexyloxyphenyl)-2-[(Z)-[5-(4-cyclohexyloxyphenyl)-3-(4-phenoxyphenyl)pyrrol-2-ylidene]-phenylmethyl]-3-(4-phenoxyphenyl)pyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane;[3-naphthalen-1-yl-2-[(Z)-(3-naphthalen-1-yl-5-phenylpyrrol-2-ylidene)methyl]-5-phenylpyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane
CID 159145067
[2-[(Z)-[3,5-bis(4-tert-butylphenyl)pyrrol-2-ylidene]methyl]-3,5-bis(4-tert-butylphenyl)pyrrol-1-yl]-fluoro-(2,2,3,3,4,4,4-heptafluorobutoxy)borane;[2-[(Z)-[3,5-bis(4-methylphenyl)pyrrol-2-ylidene]methyl]-3,5-bis(4-methoxyphenyl)pyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane;[5-(4-cyclohexylphenyl)-2-[(Z)-[5-(4-cyclohexylphenyl)-3-(2,4-dimethylphenyl)pyrrol-2-ylidene]methyl]-3-(2,4-dimethylphenyl)pyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane;[3-(3-methylphenyl)-5-(4-methylphenyl)-2-[(Z)-[3-(3-methylphenyl)-5-(4-methylphenyl)pyrrol-2-ylidene]methyl]pyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane
CID 159239278

Frequently Asked Questions

What is the IUPAC name of bis[2-[4-[2-[4-[(Z)-(1-difluoroboranyl-4-ethyl-3,5-dimethylpyrrol-2-yl)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)methyl]phenyl]ethynyl]phenyl]ethynyl]-[1-(4-methoxyphenyl)-3-[(Z)-[7-(4-methoxyphenyl)isoindol-1-ylidene]methyl]isoindol-2-yl]borane?
The IUPAC name of bis[2-[4-[2-[4-[(Z)-(1-difluoroboranyl-4-ethyl-3,5-dimethylpyrrol-2-yl)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)methyl]phenyl]ethynyl]phenyl]ethynyl]-[1-(4-methoxyphenyl)-3-[(Z)-[7-(4-methoxyphenyl)isoindol-1-ylidene]methyl]isoindol-2-yl]borane (CID 101491369) is bis[2-[4-[2-[4-[(Z)-(1-difluoroboranyl-4-ethyl-3,5-dimethylpyrrol-2-yl)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)methyl]phenyl]ethynyl]phenyl]ethynyl]-[1-(4-methoxyphenyl)-3-[(Z)-[7-(4-methoxyphenyl)isoindol-1-ylidene]methyl]isoindol-2-yl]borane.
What is the SMILES notation for bis[2-[4-[2-[4-[(Z)-(1-difluoroboranyl-4-ethyl-3,5-dimethylpyrrol-2-yl)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)methyl]phenyl]ethynyl]phenyl]ethynyl]-[1-(4-methoxyphenyl)-3-[(Z)-[7-(4-methoxyphenyl)isoindol-1-ylidene]methyl]isoindol-2-yl]borane?
The canonical SMILES for bis[2-[4-[2-[4-[(Z)-(1-difluoroboranyl-4-ethyl-3,5-dimethylpyrrol-2-yl)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)methyl]phenyl]ethynyl]phenyl]ethynyl]-[1-(4-methoxyphenyl)-3-[(Z)-[7-(4-methoxyphenyl)isoindol-1-ylidene]methyl]isoindol-2-yl]borane is CCC1=C(C)/C(=C(\c2ccc(C#Cc3ccc(C#CB(C#Cc4ccc(C#Cc5ccc(/C(=C6/N=C(C)C(CC)=C6C)c6c(C)c(CC)c(C)n6B(F)F)cc5)cc4)n4c(/C=C5\N=Cc6cccc(-c7ccc(OC)cc7)c65)c5ccccc5c4-c4ccc(OC)cc4)cc3)cc2)c2c(C)c(CC)c(C)n2B(F)F)N=C1C.
What is the InChIKey of bis[2-[4-[2-[4-[(Z)-(1-difluoroboranyl-4-ethyl-3,5-dimethylpyrrol-2-yl)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)methyl]phenyl]ethynyl]phenyl]ethynyl]-[1-(4-methoxyphenyl)-3-[(Z)-[7-(4-methoxyphenyl)isoindol-1-ylidene]methyl]isoindol-2-yl]borane?
The InChIKey is XVCBPIFPTMHIAY-QFVZLJNTSA-N. The full InChI is InChI=1S/C97H83B3F4N6O2/c1-15-81-60(5)93(106-64(81)9)91(95-62(7)83(17-3)66(11)108(95)99(101)102)75-42-38-70(39-43-75)28-26-68-30-34-72(35-31-68)54-56-98(110-89(86-23-19-20-24-87(86)97(110)77-48-52-80(112-14)53-49-77)58-88-90-78(59-105-88)22-21-25-85(90)74-46-50-79(111-13)51-47-74)57-55-73-36-32-69(33-37-73)27-29-71-40-44-76(45-41-71)92(94-61(6)82(16-2)65(10)107-94)96-63(8)84(18-4)67(12)109(96)100(103)104/h19-25,30-53,58-59H,15-18H2,1-14H3/b88-58-,93-91-,94-92-.
What are the key properties of bis[2-[4-[2-[4-[(Z)-(1-difluoroboranyl-4-ethyl-3,5-dimethylpyrrol-2-yl)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)methyl]phenyl]ethynyl]phenyl]ethynyl]-[1-(4-methoxyphenyl)-3-[(Z)-[7-(4-methoxyphenyl)isoindol-1-ylidene]methyl]isoindol-2-yl]borane?
bis[2-[4-[2-[4-[(Z)-(1-difluoroboranyl-4-ethyl-3,5-dimethylpyrrol-2-yl)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)methyl]phenyl]ethynyl]phenyl]ethynyl]-[1-(4-methoxyphenyl)-3-[(Z)-[7-(4-methoxyphenyl)isoindol-1-ylidene]methyl]isoindol-2-yl]borane has a molecular weight of 1473.20 g/mol, XLogP of 22.17, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-[4-[2-[4-[(Z)-(1-difluoroboranyl-4-ethyl-3,5-dimethylpyrrol-2-yl)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)methyl]phenyl]ethynyl]phenyl]ethynyl]-[1-(4-methoxyphenyl)-3-[(Z)-[7-(4-methoxyphenyl)isoindol-1-ylidene]methyl]isoindol-2-yl]borane is sourced from PubChem (CID 101491369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).