4,6-bis(3,5-diphenylphenyl)-2,5-difluorobenzene-1,3-dicarbonitrile

C44H26F2N2 — CID 139575662

IUPAC4,6-bis(3,5-diphenylphenyl)-2,5-difluorobenzene-1,3-dicarbonitrile
SMILESN#Cc1c(F)c(C#N)c(-c2cc(-c3ccccc3)cc(-c3ccccc3)c2)c(F)c1-c1cc(-c2ccccc2)cc(-c2ccccc2)c1
InChIInChI=1S/C44H26F2N2/c45-43-39(27-47)41(37-23-33(29-13-5-1-6-14-29)21-34(24-37)30-15-7-2-8-16-30)44(46)42(40(43)28-48)38-25-35(31-17-9-3-10-18-31)22-36(26-38)32-19-11-4-12-20-32/h1-26H
InChIKeyFBJYARUKZSSLNV-UHFFFAOYSA-N
MW620.70 g/mol
LogP11.71
Rot. Bonds6

About 4,6-bis(3,5-diphenylphenyl)-2,5-difluorobenzene-1,3-dicarbonitrile

4,6-bis(3,5-diphenylphenyl)-2,5-difluorobenzene-1,3-dicarbonitrile (PubChem CID 139575662) has the molecular formula C44H26F2N2 and a molecular weight of 620.70 g/mol. Its IUPAC name is 4,6-bis(3,5-diphenylphenyl)-2,5-difluorobenzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name4,6-bis(3,5-diphenylphenyl)-2,5-difluorobenzene-1,3-dicarbonitrile
PubChem CID139575662
Molecular FormulaC44H26F2N2
Molecular Weight620.70 g/mol
Exact Mass620.21
IUPAC Name4,6-bis(3,5-diphenylphenyl)-2,5-difluorobenzene-1,3-dicarbonitrile
SMILESN#Cc1c(F)c(C#N)c(-c2cc(-c3ccccc3)cc(-c3ccccc3)c2)c(F)c1-c1cc(-c2ccccc2)cc(-c2ccccc2)c1
InChIInChI=1S/C44H26F2N2/c45-43-39(27-47)41(37-23-33(29-13-5-1-6-14-29)21-34(24-37)30-15-7-2-8-16-30)44(46)42(40(43)28-48)38-25-35(31-17-9-3-10-18-31)22-36(26-38)32-19-11-4-12-20-32/h1-26H
InChIKeyFBJYARUKZSSLNV-UHFFFAOYSA-N
XLogP11.71
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.70
LogP ≤ 511.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-(4-phenylphenyl)phenyl]-3-[3-[3-(3-phenylphenyl)phenyl]phenyl]-5-[3-[3-[3-(4-phenylphenyl)phenyl]-5-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]benzene
CID 177124478
1-(3-phenylphenyl)-3-[3-[3-(4-phenylphenyl)phenyl]phenyl]-5-[3-[3-[3-(4-phenylphenyl)phenyl]phenyl]-5-[3-(3-phenylphenyl)-5-[3-[3-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]benzene
CID 177124504
1,3-bis(3,5-diphenylphenyl)-5-[4-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]phenyl]benzene
CID 166563615
1,4-bis[3-(3-phenylphenyl)phenyl]benzene
CID 123341500
1-(3-phenylphenyl)-3,5-bis[3-(3-phenylphenyl)phenyl]benzene
CID 177124488
1-phenyl-4-[3-[3-[3-[3-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]benzene
CID 12623236
4-(2-fluoro-5-phenylphenyl)-2,6-diphenylbenzonitrile
CID 139035866
4,9,14,19,24-pentakis-phenylhexacyclo[20.3.1.12,6.17,11.112,16.117,21]triaconta-1(26),2(30),3,5,7(29),8,10,12(28),13,15,17,19,21(27),22,24-pentadecaene
CID 177480216
1,3,5-triphenylbenzene
CID 158331433
4-[4-[4-(4-cyanophenyl)phenyl]phenyl]-2,6-diphenylbenzonitrile
CID 176994414
2-fluoro-3-isocyano-4,5,6-triphenylbenzonitrile
CID 140701425
5-(2,6-diphenylphenyl)-2-fluorobenzene-1,3-dicarbonitrile;ethane
CID 144713854

Frequently Asked Questions

What is the IUPAC name of 4,6-bis(3,5-diphenylphenyl)-2,5-difluorobenzene-1,3-dicarbonitrile?
The IUPAC name of 4,6-bis(3,5-diphenylphenyl)-2,5-difluorobenzene-1,3-dicarbonitrile (CID 139575662) is 4,6-bis(3,5-diphenylphenyl)-2,5-difluorobenzene-1,3-dicarbonitrile.
What is the SMILES notation for 4,6-bis(3,5-diphenylphenyl)-2,5-difluorobenzene-1,3-dicarbonitrile?
The canonical SMILES for 4,6-bis(3,5-diphenylphenyl)-2,5-difluorobenzene-1,3-dicarbonitrile is N#Cc1c(F)c(C#N)c(-c2cc(-c3ccccc3)cc(-c3ccccc3)c2)c(F)c1-c1cc(-c2ccccc2)cc(-c2ccccc2)c1.
What is the InChIKey of 4,6-bis(3,5-diphenylphenyl)-2,5-difluorobenzene-1,3-dicarbonitrile?
The InChIKey is FBJYARUKZSSLNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26F2N2/c45-43-39(27-47)41(37-23-33(29-13-5-1-6-14-29)21-34(24-37)30-15-7-2-8-16-30)44(46)42(40(43)28-48)38-25-35(31-17-9-3-10-18-31)22-36(26-38)32-19-11-4-12-20-32/h1-26H.
What are the key properties of 4,6-bis(3,5-diphenylphenyl)-2,5-difluorobenzene-1,3-dicarbonitrile?
4,6-bis(3,5-diphenylphenyl)-2,5-difluorobenzene-1,3-dicarbonitrile has a molecular weight of 620.70 g/mol, XLogP of 11.71, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis(3,5-diphenylphenyl)-2,5-difluorobenzene-1,3-dicarbonitrile is sourced from PubChem (CID 139575662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).