4-[2,3,4-tris(4-cyanophenyl)-5-(1,2,2-triphenylethenyl)phenyl]benzonitrile

C54H32N4 — CID 141493986

IUPAC4-[2,3,4-tris(4-cyanophenyl)-5-(1,2,2-triphenylethenyl)phenyl]benzonitrile
SMILESN#Cc1ccc(-c2cc(C(=C(c3ccccc3)c3ccccc3)c3ccccc3)c(-c3ccc(C#N)cc3)c(-c3ccc(C#N)cc3)c2-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C54H32N4/c55-33-37-16-24-41(25-17-37)48-32-49(52(44-14-8-3-9-15-44)50(42-10-4-1-5-11-42)43-12-6-2-7-13-43)53(46-28-20-39(35-57)21-29-46)54(47-30-22-40(36-58)23-31-47)51(48)45-26-18-38(34-56)19-27-45/h1-32H
InChIKeyNTRSQUAZKGIXKK-UHFFFAOYSA-N
MW736.88 g/mol
LogP12.85
Rot. Bonds8

About 4-[2,3,4-tris(4-cyanophenyl)-5-(1,2,2-triphenylethenyl)phenyl]benzonitrile

4-[2,3,4-tris(4-cyanophenyl)-5-(1,2,2-triphenylethenyl)phenyl]benzonitrile (PubChem CID 141493986) has the molecular formula C54H32N4 and a molecular weight of 736.88 g/mol. Its IUPAC name is 4-[2,3,4-tris(4-cyanophenyl)-5-(1,2,2-triphenylethenyl)phenyl]benzonitrile.

Molecular Properties

Compound Name4-[2,3,4-tris(4-cyanophenyl)-5-(1,2,2-triphenylethenyl)phenyl]benzonitrile
PubChem CID141493986
Molecular FormulaC54H32N4
Molecular Weight736.88 g/mol
Exact Mass736.26
IUPAC Name4-[2,3,4-tris(4-cyanophenyl)-5-(1,2,2-triphenylethenyl)phenyl]benzonitrile
SMILESN#Cc1ccc(-c2cc(C(=C(c3ccccc3)c3ccccc3)c3ccccc3)c(-c3ccc(C#N)cc3)c(-c3ccc(C#N)cc3)c2-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C54H32N4/c55-33-37-16-24-41(25-17-37)48-32-49(52(44-14-8-3-9-15-44)50(42-10-4-1-5-11-42)43-12-6-2-7-13-43)53(46-28-20-39(35-57)21-29-46)54(47-30-22-40(36-58)23-31-47)51(48)45-26-18-38(34-56)19-27-45/h1-32H
InChIKeyNTRSQUAZKGIXKK-UHFFFAOYSA-N
XLogP12.85
TPSA95.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.88
LogP ≤ 512.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[10-[4-(1,2,2-triphenylethenyl)phenyl]anthracen-9-yl]benzonitrile
CID 138552651
2,3,4-tris(4-tert-butylphenyl)-1,5-bis[4-(1,2,2-triphenylethenyl)phenyl]benzene
CID 132596356
3-[4-(1,2,2-triphenylethenyl)phenyl]benzonitrile
CID 139203949
4-[2,3-bis(4-cyanophenyl)phenyl]benzonitrile
CID 66870651
ethanol;4-[2,3,4,5,6-pentakis(4-cyanophenyl)phenyl]benzonitrile
CID 139144298
4-[4-(7,10-diphenylfluoranthen-8-yl)phenyl]benzonitrile
CID 166868316
2-(4-cyanophenyl)benzoic acid
CID 2757952
2-[2-(3-cyanophenyl)-4,5-bis(4-cyanophenyl)-3,6-diphenylphenyl]benzonitrile
CID 176917660
4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]benzonitrile
CID 102136380
4-[4-[4-(4-cyanophenyl)phenyl]phenyl]-2,6-diphenylbenzonitrile
CID 176994414
4-(2,6-dihydroxyphenyl)benzonitrile
CID 175279550
4-[2,6-bis[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile
CID 170214643

Frequently Asked Questions

What is the IUPAC name of 4-[2,3,4-tris(4-cyanophenyl)-5-(1,2,2-triphenylethenyl)phenyl]benzonitrile?
The IUPAC name of 4-[2,3,4-tris(4-cyanophenyl)-5-(1,2,2-triphenylethenyl)phenyl]benzonitrile (CID 141493986) is 4-[2,3,4-tris(4-cyanophenyl)-5-(1,2,2-triphenylethenyl)phenyl]benzonitrile.
What is the SMILES notation for 4-[2,3,4-tris(4-cyanophenyl)-5-(1,2,2-triphenylethenyl)phenyl]benzonitrile?
The canonical SMILES for 4-[2,3,4-tris(4-cyanophenyl)-5-(1,2,2-triphenylethenyl)phenyl]benzonitrile is N#Cc1ccc(-c2cc(C(=C(c3ccccc3)c3ccccc3)c3ccccc3)c(-c3ccc(C#N)cc3)c(-c3ccc(C#N)cc3)c2-c2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[2,3,4-tris(4-cyanophenyl)-5-(1,2,2-triphenylethenyl)phenyl]benzonitrile?
The InChIKey is NTRSQUAZKGIXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H32N4/c55-33-37-16-24-41(25-17-37)48-32-49(52(44-14-8-3-9-15-44)50(42-10-4-1-5-11-42)43-12-6-2-7-13-43)53(46-28-20-39(35-57)21-29-46)54(47-30-22-40(36-58)23-31-47)51(48)45-26-18-38(34-56)19-27-45/h1-32H.
What are the key properties of 4-[2,3,4-tris(4-cyanophenyl)-5-(1,2,2-triphenylethenyl)phenyl]benzonitrile?
4-[2,3,4-tris(4-cyanophenyl)-5-(1,2,2-triphenylethenyl)phenyl]benzonitrile has a molecular weight of 736.88 g/mol, XLogP of 12.85, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,3,4-tris(4-cyanophenyl)-5-(1,2,2-triphenylethenyl)phenyl]benzonitrile is sourced from PubChem (CID 141493986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).