4-(2,3,4,5,6-pentakis-phenylphenyl)benzene-1,2-dicarbonitrile

C44H28N2 — CID 86200455

IUPAC4-(2,3,4,5,6-pentakis-phenylphenyl)benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(-c2c(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)c2-c2ccccc2)cc1C#N
InChIInChI=1S/C44H28N2/c45-29-37-27-26-36(28-38(37)30-46)44-42(34-22-12-4-13-23-34)40(32-18-8-2-9-19-32)39(31-16-6-1-7-17-31)41(33-20-10-3-11-21-33)43(44)35-24-14-5-15-25-35/h1-28H
InChIKeyMAKVXPVQMBQLEZ-UHFFFAOYSA-N
MW584.72 g/mol
LogP11.43
Rot. Bonds6

About 4-(2,3,4,5,6-pentakis-phenylphenyl)benzene-1,2-dicarbonitrile

4-(2,3,4,5,6-pentakis-phenylphenyl)benzene-1,2-dicarbonitrile (PubChem CID 86200455) has the molecular formula C44H28N2 and a molecular weight of 584.72 g/mol. Its IUPAC name is 4-(2,3,4,5,6-pentakis-phenylphenyl)benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-(2,3,4,5,6-pentakis-phenylphenyl)benzene-1,2-dicarbonitrile
PubChem CID86200455
Molecular FormulaC44H28N2
Molecular Weight584.72 g/mol
Exact Mass584.23
IUPAC Name4-(2,3,4,5,6-pentakis-phenylphenyl)benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(-c2c(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)c2-c2ccccc2)cc1C#N
InChIInChI=1S/C44H28N2/c45-29-37-27-26-36(28-38(37)30-46)44-42(34-22-12-4-13-23-34)40(32-18-8-2-9-19-32)39(31-16-6-1-7-17-31)41(33-20-10-3-11-21-33)43(44)35-24-14-5-15-25-35/h1-28H
InChIKeyMAKVXPVQMBQLEZ-UHFFFAOYSA-N
XLogP11.43
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.72
LogP ≤ 511.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3,4,5,6-pentakis-phenylphenyl)benzene-1,2-dicarbonitrile?
The IUPAC name of 4-(2,3,4,5,6-pentakis-phenylphenyl)benzene-1,2-dicarbonitrile (CID 86200455) is 4-(2,3,4,5,6-pentakis-phenylphenyl)benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-(2,3,4,5,6-pentakis-phenylphenyl)benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-(2,3,4,5,6-pentakis-phenylphenyl)benzene-1,2-dicarbonitrile is N#Cc1ccc(-c2c(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)c2-c2ccccc2)cc1C#N.
What is the InChIKey of 4-(2,3,4,5,6-pentakis-phenylphenyl)benzene-1,2-dicarbonitrile?
The InChIKey is MAKVXPVQMBQLEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28N2/c45-29-37-27-26-36(28-38(37)30-46)44-42(34-22-12-4-13-23-34)40(32-18-8-2-9-19-32)39(31-16-6-1-7-17-31)41(33-20-10-3-11-21-33)43(44)35-24-14-5-15-25-35/h1-28H.
What are the key properties of 4-(2,3,4,5,6-pentakis-phenylphenyl)benzene-1,2-dicarbonitrile?
4-(2,3,4,5,6-pentakis-phenylphenyl)benzene-1,2-dicarbonitrile has a molecular weight of 584.72 g/mol, XLogP of 11.43, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3,4,5,6-pentakis-phenylphenyl)benzene-1,2-dicarbonitrile is sourced from PubChem (CID 86200455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).