2-[(4-phenylphenyl)methyl]-4,5-di(propan-2-yloxy)benzene-1,3-dicarbonitrile

C27H26N2O2 — CID 90015787

IUPAC2-[(4-phenylphenyl)methyl]-4,5-di(propan-2-yloxy)benzene-1,3-dicarbonitrile
SMILESCC(C)Oc1cc(C#N)c(Cc2ccc(-c3ccccc3)cc2)c(C#N)c1OC(C)C
InChIInChI=1S/C27H26N2O2/c1-18(2)30-26-15-23(16-28)24(25(17-29)27(26)31-19(3)4)14-20-10-12-22(13-11-20)21-8-6-5-7-9-21/h5-13,15,18-19H,14H2,1-4H3
InChIKeyPEAXDKDUFVCRRA-UHFFFAOYSA-N
MW410.52 g/mol
LogP6.26
Rot. Bonds7

About 2-[(4-phenylphenyl)methyl]-4,5-di(propan-2-yloxy)benzene-1,3-dicarbonitrile

2-[(4-phenylphenyl)methyl]-4,5-di(propan-2-yloxy)benzene-1,3-dicarbonitrile (PubChem CID 90015787) has the molecular formula C27H26N2O2 and a molecular weight of 410.52 g/mol. Its IUPAC name is 2-[(4-phenylphenyl)methyl]-4,5-di(propan-2-yloxy)benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name2-[(4-phenylphenyl)methyl]-4,5-di(propan-2-yloxy)benzene-1,3-dicarbonitrile
PubChem CID90015787
Molecular FormulaC27H26N2O2
Molecular Weight410.52 g/mol
Exact Mass410.20
IUPAC Name2-[(4-phenylphenyl)methyl]-4,5-di(propan-2-yloxy)benzene-1,3-dicarbonitrile
SMILESCC(C)Oc1cc(C#N)c(Cc2ccc(-c3ccccc3)cc2)c(C#N)c1OC(C)C
InChIInChI=1S/C27H26N2O2/c1-18(2)30-26-15-23(16-28)24(25(17-29)27(26)31-19(3)4)14-20-10-12-22(13-11-20)21-8-6-5-7-9-21/h5-13,15,18-19H,14H2,1-4H3
InChIKeyPEAXDKDUFVCRRA-UHFFFAOYSA-N
XLogP6.26
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.52
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-phenylphenyl)methyl]-4,5-di(propan-2-yloxy)benzene-1,3-dicarbonitrile?
The IUPAC name of 2-[(4-phenylphenyl)methyl]-4,5-di(propan-2-yloxy)benzene-1,3-dicarbonitrile (CID 90015787) is 2-[(4-phenylphenyl)methyl]-4,5-di(propan-2-yloxy)benzene-1,3-dicarbonitrile.
What is the SMILES notation for 2-[(4-phenylphenyl)methyl]-4,5-di(propan-2-yloxy)benzene-1,3-dicarbonitrile?
The canonical SMILES for 2-[(4-phenylphenyl)methyl]-4,5-di(propan-2-yloxy)benzene-1,3-dicarbonitrile is CC(C)Oc1cc(C#N)c(Cc2ccc(-c3ccccc3)cc2)c(C#N)c1OC(C)C.
What is the InChIKey of 2-[(4-phenylphenyl)methyl]-4,5-di(propan-2-yloxy)benzene-1,3-dicarbonitrile?
The InChIKey is PEAXDKDUFVCRRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O2/c1-18(2)30-26-15-23(16-28)24(25(17-29)27(26)31-19(3)4)14-20-10-12-22(13-11-20)21-8-6-5-7-9-21/h5-13,15,18-19H,14H2,1-4H3.
What are the key properties of 2-[(4-phenylphenyl)methyl]-4,5-di(propan-2-yloxy)benzene-1,3-dicarbonitrile?
2-[(4-phenylphenyl)methyl]-4,5-di(propan-2-yloxy)benzene-1,3-dicarbonitrile has a molecular weight of 410.52 g/mol, XLogP of 6.26, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-phenylphenyl)methyl]-4,5-di(propan-2-yloxy)benzene-1,3-dicarbonitrile is sourced from PubChem (CID 90015787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).