2,8-bis[(E)-2-(4-hexylphenyl)ethenyl]chrysene-6,12-dicarbonitrile

C48H46N2 — CID 88901550

IUPAC2,8-bis[(E)-2-(4-hexylphenyl)ethenyl]chrysene-6,12-dicarbonitrile
SMILESCCCCCCc1ccc(/C=C/c2ccc3c(c2)c(C#N)cc2c4ccc(/C=C/c5ccc(CCCCCC)cc5)cc4c(C#N)cc32)cc1
InChIInChI=1S/C48H46N2/c1-3-5-7-9-11-35-13-17-37(18-14-35)21-23-39-25-27-43-45(29-39)41(33-49)31-48-44-28-26-40(30-46(44)42(34-50)32-47(43)48)24-22-38-19-15-36(16-20-38)12-10-8-6-4-2/h13-32H,3-12H2,1-2H3/b23-21+,24-22+
InChIKeyDMMMCCFXEHQRRH-MBALSZOMSA-N
MW650.91 g/mol
LogP13.48
Rot. Bonds14

About 2,8-bis[(E)-2-(4-hexylphenyl)ethenyl]chrysene-6,12-dicarbonitrile

2,8-bis[(E)-2-(4-hexylphenyl)ethenyl]chrysene-6,12-dicarbonitrile (PubChem CID 88901550) has the molecular formula C48H46N2 and a molecular weight of 650.91 g/mol. Its IUPAC name is 2,8-bis[(E)-2-(4-hexylphenyl)ethenyl]chrysene-6,12-dicarbonitrile.

Molecular Properties

Compound Name2,8-bis[(E)-2-(4-hexylphenyl)ethenyl]chrysene-6,12-dicarbonitrile
PubChem CID88901550
Molecular FormulaC48H46N2
Molecular Weight650.91 g/mol
Exact Mass650.37
IUPAC Name2,8-bis[(E)-2-(4-hexylphenyl)ethenyl]chrysene-6,12-dicarbonitrile
SMILESCCCCCCc1ccc(/C=C/c2ccc3c(c2)c(C#N)cc2c4ccc(/C=C/c5ccc(CCCCCC)cc5)cc4c(C#N)cc32)cc1
InChIInChI=1S/C48H46N2/c1-3-5-7-9-11-35-13-17-37(18-14-35)21-23-39-25-27-43-45(29-39)41(33-49)31-48-44-28-26-40(30-46(44)42(34-50)32-47(43)48)24-22-38-19-15-36(16-20-38)12-10-8-6-4-2/h13-32H,3-12H2,1-2H3/b23-21+,24-22+
InChIKeyDMMMCCFXEHQRRH-MBALSZOMSA-N
XLogP13.48
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.91
LogP ≤ 513.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

4-[2-(4-heptylphenyl)ethenyl]benzonitrile
CID 71383392
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CID 169484163
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CID 101235338
3,9-bis[(E)-2-(4-hexylphenyl)ethenyl]-5,11-dimethylindolo[3,2-b]carbazole
CID 59500103
1-undecyl-4-[2-[4-[(E)-2-[4-[2-(4-undecylphenyl)ethynyl]phenyl]ethenyl]phenyl]ethynyl]benzene
CID 59413222
1-decyl-4-[4-(4-octylphenyl)buta-1,3-dienyl]benzene
CID 173328821
6,15-dihexylpentacyclo[10.6.0.03,10.04,9.013,18]octadeca-1,3(10),4(9),5,7,11,13(18),14,16-nonaene
CID 162784810
1-octyl-4-[2-[4-[4-[2-(4-octylphenyl)ethenyl]phenoxy]phenyl]ethenyl]benzene
CID 72543276
4-[(E)-2-[4-(3,6-dihexylcarbazol-9-yl)phenyl]ethenyl]benzonitrile
CID 146276106
4-[(E)-2-[4-[(E)-2-[4-(3,6-dihexylcarbazol-9-yl)phenyl]ethenyl]phenyl]ethenyl]benzonitrile
CID 158260916
4-heptylbenzonitrile
CID 575863
4-[2-(4-hexylphenyl)ethenyl]-N-[4-[2-(4-hexylphenyl)ethenyl]phenyl]-N-methylaniline
CID 72543298

Frequently Asked Questions

What is the IUPAC name of 2,8-bis[(E)-2-(4-hexylphenyl)ethenyl]chrysene-6,12-dicarbonitrile?
The IUPAC name of 2,8-bis[(E)-2-(4-hexylphenyl)ethenyl]chrysene-6,12-dicarbonitrile (CID 88901550) is 2,8-bis[(E)-2-(4-hexylphenyl)ethenyl]chrysene-6,12-dicarbonitrile.
What is the SMILES notation for 2,8-bis[(E)-2-(4-hexylphenyl)ethenyl]chrysene-6,12-dicarbonitrile?
The canonical SMILES for 2,8-bis[(E)-2-(4-hexylphenyl)ethenyl]chrysene-6,12-dicarbonitrile is CCCCCCc1ccc(/C=C/c2ccc3c(c2)c(C#N)cc2c4ccc(/C=C/c5ccc(CCCCCC)cc5)cc4c(C#N)cc32)cc1.
What is the InChIKey of 2,8-bis[(E)-2-(4-hexylphenyl)ethenyl]chrysene-6,12-dicarbonitrile?
The InChIKey is DMMMCCFXEHQRRH-MBALSZOMSA-N. The full InChI is InChI=1S/C48H46N2/c1-3-5-7-9-11-35-13-17-37(18-14-35)21-23-39-25-27-43-45(29-39)41(33-49)31-48-44-28-26-40(30-46(44)42(34-50)32-47(43)48)24-22-38-19-15-36(16-20-38)12-10-8-6-4-2/h13-32H,3-12H2,1-2H3/b23-21+,24-22+.
What are the key properties of 2,8-bis[(E)-2-(4-hexylphenyl)ethenyl]chrysene-6,12-dicarbonitrile?
2,8-bis[(E)-2-(4-hexylphenyl)ethenyl]chrysene-6,12-dicarbonitrile has a molecular weight of 650.91 g/mol, XLogP of 13.48, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-bis[(E)-2-(4-hexylphenyl)ethenyl]chrysene-6,12-dicarbonitrile is sourced from PubChem (CID 88901550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).