difluoro-[5-methoxy-1-[(Z)-[5-methoxy-3-[5-(4-methoxyphenyl)thiophen-2-yl]isoindol-1-ylidene]methyl]-3-[5-(4-methoxyphenyl)thiophen-2-yl]isoindol-2-yl]borane

C41H31BF2N2O4S2 — CID 139250076

IUPACdifluoro-[5-methoxy-1-[(Z)-[5-methoxy-3-[5-(4-methoxyphenyl)thiophen-2-yl]isoindol-1-ylidene]methyl]-3-[5-(4-methoxyphenyl)thiophen-2-yl]isoindol-2-yl]borane
SMILESCOc1ccc(-c2ccc(C3=N/C(=C\c4c5ccc(OC)cc5c(-c5ccc(-c6ccc(OC)cc6)s5)n4B(F)F)c4ccc(OC)cc43)s2)cc1
InChIInChI=1S/C41H31BF2N2O4S2/c1-47-26-9-5-24(6-10-26)36-17-19-38(51-36)40-32-21-28(49-3)13-15-30(32)34(45-40)23-35-31-16-14-29(50-4)22-33(31)41(46(35)42(43)44)39-20-18-37(52-39)25-7-11-27(48-2)12-8-25/h5-23H,1-4H3/b34-23-
InChIKeyYPMFMVJILSDSPI-XSVYLIDLSA-N
MW728.65 g/mol
LogP10.92
Rot. Bonds10

About difluoro-[5-methoxy-1-[(Z)-[5-methoxy-3-[5-(4-methoxyphenyl)thiophen-2-yl]isoindol-1-ylidene]methyl]-3-[5-(4-methoxyphenyl)thiophen-2-yl]isoindol-2-yl]borane

difluoro-[5-methoxy-1-[(Z)-[5-methoxy-3-[5-(4-methoxyphenyl)thiophen-2-yl]isoindol-1-ylidene]methyl]-3-[5-(4-methoxyphenyl)thiophen-2-yl]isoindol-2-yl]borane (PubChem CID 139250076) has the molecular formula C41H31BF2N2O4S2 and a molecular weight of 728.65 g/mol. Its IUPAC name is difluoro-[5-methoxy-1-[(Z)-[5-methoxy-3-[5-(4-methoxyphenyl)thiophen-2-yl]isoindol-1-ylidene]methyl]-3-[5-(4-methoxyphenyl)thiophen-2-yl]isoindol-2-yl]borane.

Molecular Properties

Compound Namedifluoro-[5-methoxy-1-[(Z)-[5-methoxy-3-[5-(4-methoxyphenyl)thiophen-2-yl]isoindol-1-ylidene]methyl]-3-[5-(4-methoxyphenyl)thiophen-2-yl]isoindol-2-yl]borane
PubChem CID139250076
Molecular FormulaC41H31BF2N2O4S2
Molecular Weight728.65 g/mol
Exact Mass728.18
IUPAC Namedifluoro-[5-methoxy-1-[(Z)-[5-methoxy-3-[5-(4-methoxyphenyl)thiophen-2-yl]isoindol-1-ylidene]methyl]-3-[5-(4-methoxyphenyl)thiophen-2-yl]isoindol-2-yl]borane
SMILESCOc1ccc(-c2ccc(C3=N/C(=C\c4c5ccc(OC)cc5c(-c5ccc(-c6ccc(OC)cc6)s5)n4B(F)F)c4ccc(OC)cc43)s2)cc1
InChIInChI=1S/C41H31BF2N2O4S2/c1-47-26-9-5-24(6-10-26)36-17-19-38(51-36)40-32-21-28(49-3)13-15-30(32)34(45-40)23-35-31-16-14-29(50-4)22-33(31)41(46(35)42(43)44)39-20-18-37(52-39)25-7-11-27(48-2)12-8-25/h5-23H,1-4H3/b34-23-
InChIKeyYPMFMVJILSDSPI-XSVYLIDLSA-N
XLogP10.92
TPSA54.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.65
LogP ≤ 510.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2,5-bis[4-(4-methoxyphenyl)phenyl]thiophene
CID 16751334
2,5-bis[5-[4-(4-methoxyphenyl)phenyl]thiophen-2-yl]thiophene
CID 132513911
2,5-bis[5-(6-methoxynaphthalen-2-yl)thiophen-2-yl]thiophene
CID 102235498
2-(2,3-difluoro-4-methoxyphenyl)-5-(4-methoxyphenyl)thiophene
CID 141443240
2-(4-methoxyphenyl)-5-[10-[5-(4-methoxyphenyl)thiophen-2-yl]anthracen-9-yl]thiophene
CID 151477310
2-(4-methoxyphenyl)-5-[4-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]phenyl]thiophene
CID 46181810
difluoro-[5-[(E)-(7-methoxy-4,5-dihydrobenzo[g]indol-2-ylidene)methyl]-2-phenylthieno[3,2-b]pyrrol-4-yl]borane
CID 102440802
6-methoxy-2-methyl-4-(4-methylphenyl)quinoline
CID 101221850
[5-(4-methoxyphenyl)thiophen-2-yl]-trimethylsilane
CID 135013894
2-chloro-4-[5-(4-methoxyphenyl)thiophen-2-yl]pyridine
CID 51353922
2-[5-(4-methoxyphenyl)thiophen-2-yl]pyridine
CID 59693441
5-methoxy-2-(4-methoxyphenyl)phenol
CID 10933283

Frequently Asked Questions

What is the IUPAC name of difluoro-[5-methoxy-1-[(Z)-[5-methoxy-3-[5-(4-methoxyphenyl)thiophen-2-yl]isoindol-1-ylidene]methyl]-3-[5-(4-methoxyphenyl)thiophen-2-yl]isoindol-2-yl]borane?
The IUPAC name of difluoro-[5-methoxy-1-[(Z)-[5-methoxy-3-[5-(4-methoxyphenyl)thiophen-2-yl]isoindol-1-ylidene]methyl]-3-[5-(4-methoxyphenyl)thiophen-2-yl]isoindol-2-yl]borane (CID 139250076) is difluoro-[5-methoxy-1-[(Z)-[5-methoxy-3-[5-(4-methoxyphenyl)thiophen-2-yl]isoindol-1-ylidene]methyl]-3-[5-(4-methoxyphenyl)thiophen-2-yl]isoindol-2-yl]borane.
What is the SMILES notation for difluoro-[5-methoxy-1-[(Z)-[5-methoxy-3-[5-(4-methoxyphenyl)thiophen-2-yl]isoindol-1-ylidene]methyl]-3-[5-(4-methoxyphenyl)thiophen-2-yl]isoindol-2-yl]borane?
The canonical SMILES for difluoro-[5-methoxy-1-[(Z)-[5-methoxy-3-[5-(4-methoxyphenyl)thiophen-2-yl]isoindol-1-ylidene]methyl]-3-[5-(4-methoxyphenyl)thiophen-2-yl]isoindol-2-yl]borane is COc1ccc(-c2ccc(C3=N/C(=C\c4c5ccc(OC)cc5c(-c5ccc(-c6ccc(OC)cc6)s5)n4B(F)F)c4ccc(OC)cc43)s2)cc1.
What is the InChIKey of difluoro-[5-methoxy-1-[(Z)-[5-methoxy-3-[5-(4-methoxyphenyl)thiophen-2-yl]isoindol-1-ylidene]methyl]-3-[5-(4-methoxyphenyl)thiophen-2-yl]isoindol-2-yl]borane?
The InChIKey is YPMFMVJILSDSPI-XSVYLIDLSA-N. The full InChI is InChI=1S/C41H31BF2N2O4S2/c1-47-26-9-5-24(6-10-26)36-17-19-38(51-36)40-32-21-28(49-3)13-15-30(32)34(45-40)23-35-31-16-14-29(50-4)22-33(31)41(46(35)42(43)44)39-20-18-37(52-39)25-7-11-27(48-2)12-8-25/h5-23H,1-4H3/b34-23-.
What are the key properties of difluoro-[5-methoxy-1-[(Z)-[5-methoxy-3-[5-(4-methoxyphenyl)thiophen-2-yl]isoindol-1-ylidene]methyl]-3-[5-(4-methoxyphenyl)thiophen-2-yl]isoindol-2-yl]borane?
difluoro-[5-methoxy-1-[(Z)-[5-methoxy-3-[5-(4-methoxyphenyl)thiophen-2-yl]isoindol-1-ylidene]methyl]-3-[5-(4-methoxyphenyl)thiophen-2-yl]isoindol-2-yl]borane has a molecular weight of 728.65 g/mol, XLogP of 10.92, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for difluoro-[5-methoxy-1-[(Z)-[5-methoxy-3-[5-(4-methoxyphenyl)thiophen-2-yl]isoindol-1-ylidene]methyl]-3-[5-(4-methoxyphenyl)thiophen-2-yl]isoindol-2-yl]borane is sourced from PubChem (CID 139250076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).