(E)-2,3-bis[4-[4-(1,2,2-triphenylethenyl)phenyl]phenyl]but-2-enedinitrile

C68H46N2 — CID 102194233

IUPAC(E)-2,3-bis[4-[4-(1,2,2-triphenylethenyl)phenyl]phenyl]but-2-enedinitrile
SMILESN#C/C(=C(/C#N)c1ccc(-c2ccc(C(=C(c3ccccc3)c3ccccc3)c3ccccc3)cc2)cc1)c1ccc(-c2ccc(C(=C(c3ccccc3)c3ccccc3)c3ccccc3)cc2)cc1
InChIInChI=1S/C68H46N2/c69-47-63(53-39-31-49(32-40-53)51-35-43-61(44-36-51)67(59-27-15-5-16-28-59)65(55-19-7-1-8-20-55)56-21-9-2-10-22-56)64(48-70)54-41-33-50(34-42-54)52-37-45-62(46-38-52)68(60-29-17-6-18-30-60)66(57-23-11-3-12-24-57)58-25-13-4-14-26-58/h1-46H/b64-63+
InChIKeyIOQKOHYGWVBKRT-ZOPJMJKSSA-N
MW891.13 g/mol
LogP16.99
Rot. Bonds12

About (E)-2,3-bis[4-[4-(1,2,2-triphenylethenyl)phenyl]phenyl]but-2-enedinitrile

(E)-2,3-bis[4-[4-(1,2,2-triphenylethenyl)phenyl]phenyl]but-2-enedinitrile (PubChem CID 102194233) has the molecular formula C68H46N2 and a molecular weight of 891.13 g/mol. Its IUPAC name is (E)-2,3-bis[4-[4-(1,2,2-triphenylethenyl)phenyl]phenyl]but-2-enedinitrile.

Molecular Properties

Compound Name(E)-2,3-bis[4-[4-(1,2,2-triphenylethenyl)phenyl]phenyl]but-2-enedinitrile
PubChem CID102194233
Molecular FormulaC68H46N2
Molecular Weight891.13 g/mol
Exact Mass890.37
IUPAC Name(E)-2,3-bis[4-[4-(1,2,2-triphenylethenyl)phenyl]phenyl]but-2-enedinitrile
SMILESN#C/C(=C(/C#N)c1ccc(-c2ccc(C(=C(c3ccccc3)c3ccccc3)c3ccccc3)cc2)cc1)c1ccc(-c2ccc(C(=C(c3ccccc3)c3ccccc3)c3ccccc3)cc2)cc1
InChIInChI=1S/C68H46N2/c69-47-63(53-39-31-49(32-40-53)51-35-43-61(44-36-51)67(59-27-15-5-16-28-59)65(55-19-7-1-8-20-55)56-21-9-2-10-22-56)64(48-70)54-41-33-50(34-42-54)52-37-45-62(46-38-52)68(60-29-17-6-18-30-60)66(57-23-11-3-12-24-57)58-25-13-4-14-26-58/h1-46H/b64-63+
InChIKeyIOQKOHYGWVBKRT-ZOPJMJKSSA-N
XLogP16.99
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500891.13
LogP ≤ 516.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-(4-methylphenyl)-3-phenylbut-2-enedinitrile
CID 14025140
(Z)-2,3-bis(4-methylphenyl)-3-phenylprop-2-enenitrile
CID 177384504
(E)-2-(4-methylphenyl)-3-[4-[4-(N-phenylanilino)phenyl]phenyl]but-2-enedinitrile
CID 134194684
(E)-3-chloro-3-iodo-2-phenylprop-2-enenitrile
CID 134893810
3-[4-(1,2,2-triphenylethenyl)phenyl]benzonitrile
CID 139203949
2-(4-chlorophenyl)-3-(4-hydroxyphenyl)-3-phenylprop-2-enenitrile
CID 154089927
(Z)-3-chloro-2,3-diphenylprop-2-enenitrile
CID 21395317
2,4-diphenyl-6-[4-[4-[4-(1,2,2-triphenylethenyl)phenyl]phenyl]phenyl]-1,3,5-triazine
CID 138548269
4-[4-[(Z)-1,2-diphenyl-2-(4-pyridin-4-ylphenyl)ethenyl]phenyl]pyridine
CID 172894351
(E)-3-methoxy-2-(4-phenylphenyl)pent-2-enenitrile
CID 11021724
4-[10-[4-(1,2,2-triphenylethenyl)phenyl]anthracen-9-yl]benzonitrile
CID 138552651
(E)-2,3-diphenyl-3-pyridin-3-ylprop-2-enenitrile
CID 6145439

Frequently Asked Questions

What is the IUPAC name of (E)-2,3-bis[4-[4-(1,2,2-triphenylethenyl)phenyl]phenyl]but-2-enedinitrile?
The IUPAC name of (E)-2,3-bis[4-[4-(1,2,2-triphenylethenyl)phenyl]phenyl]but-2-enedinitrile (CID 102194233) is (E)-2,3-bis[4-[4-(1,2,2-triphenylethenyl)phenyl]phenyl]but-2-enedinitrile.
What is the SMILES notation for (E)-2,3-bis[4-[4-(1,2,2-triphenylethenyl)phenyl]phenyl]but-2-enedinitrile?
The canonical SMILES for (E)-2,3-bis[4-[4-(1,2,2-triphenylethenyl)phenyl]phenyl]but-2-enedinitrile is N#C/C(=C(/C#N)c1ccc(-c2ccc(C(=C(c3ccccc3)c3ccccc3)c3ccccc3)cc2)cc1)c1ccc(-c2ccc(C(=C(c3ccccc3)c3ccccc3)c3ccccc3)cc2)cc1.
What is the InChIKey of (E)-2,3-bis[4-[4-(1,2,2-triphenylethenyl)phenyl]phenyl]but-2-enedinitrile?
The InChIKey is IOQKOHYGWVBKRT-ZOPJMJKSSA-N. The full InChI is InChI=1S/C68H46N2/c69-47-63(53-39-31-49(32-40-53)51-35-43-61(44-36-51)67(59-27-15-5-16-28-59)65(55-19-7-1-8-20-55)56-21-9-2-10-22-56)64(48-70)54-41-33-50(34-42-54)52-37-45-62(46-38-52)68(60-29-17-6-18-30-60)66(57-23-11-3-12-24-57)58-25-13-4-14-26-58/h1-46H/b64-63+.
What are the key properties of (E)-2,3-bis[4-[4-(1,2,2-triphenylethenyl)phenyl]phenyl]but-2-enedinitrile?
(E)-2,3-bis[4-[4-(1,2,2-triphenylethenyl)phenyl]phenyl]but-2-enedinitrile has a molecular weight of 891.13 g/mol, XLogP of 16.99, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,3-bis[4-[4-(1,2,2-triphenylethenyl)phenyl]phenyl]but-2-enedinitrile is sourced from PubChem (CID 102194233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).