4-[4-cyano-2-[2-[2-methyl-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-5-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]-3-methylbenzonitrile

C56H46N4 — CID 145347983

IUPAC4-[4-cyano-2-[2-[2-methyl-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-5-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]-3-methylbenzonitrile
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc(-c3ccc(N(c4ccc(C)cc4)c4ccc(C)cc4)cc3-c3cc(C#N)ccc3-c3ccc(C#N)cc3C)c(C)c2)cc1
InChIInChI=1S/C56H46N4/c1-37-7-17-45(18-8-37)59(46-19-9-38(2)10-20-46)49-25-29-52(42(6)32-49)54-30-26-50(60(47-21-11-39(3)12-22-47)48-23-13-40(4)14-24-48)34-56(54)55-33-44(36-58)16-28-53(55)51-27-15-43(35-57)31-41(51)5/h7-34H,1-6H3
InChIKeyDKXCJMUBKUJGGF-UHFFFAOYSA-N
MW775.01 g/mol
LogP15.22
Rot. Bonds9

About 4-[4-cyano-2-[2-[2-methyl-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-5-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]-3-methylbenzonitrile

4-[4-cyano-2-[2-[2-methyl-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-5-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]-3-methylbenzonitrile (PubChem CID 145347983) has the molecular formula C56H46N4 and a molecular weight of 775.01 g/mol. Its IUPAC name is 4-[4-cyano-2-[2-[2-methyl-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-5-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[4-cyano-2-[2-[2-methyl-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-5-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]-3-methylbenzonitrile
PubChem CID145347983
Molecular FormulaC56H46N4
Molecular Weight775.01 g/mol
Exact Mass774.37
IUPAC Name4-[4-cyano-2-[2-[2-methyl-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-5-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]-3-methylbenzonitrile
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc(-c3ccc(N(c4ccc(C)cc4)c4ccc(C)cc4)cc3-c3cc(C#N)ccc3-c3ccc(C#N)cc3C)c(C)c2)cc1
InChIInChI=1S/C56H46N4/c1-37-7-17-45(18-8-37)59(46-19-9-38(2)10-20-46)49-25-29-52(42(6)32-49)54-30-26-50(60(47-21-11-39(3)12-22-47)48-23-13-40(4)14-24-48)34-56(54)55-33-44(36-58)16-28-53(55)51-27-15-43(35-57)31-41(51)5/h7-34H,1-6H3
InChIKeyDKXCJMUBKUJGGF-UHFFFAOYSA-N
XLogP15.22
TPSA54.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.01
LogP ≤ 515.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-cyano-2-[2-[2-methyl-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-5-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]-3-methylbenzonitrile?
The IUPAC name of 4-[4-cyano-2-[2-[2-methyl-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-5-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]-3-methylbenzonitrile (CID 145347983) is 4-[4-cyano-2-[2-[2-methyl-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-5-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[4-cyano-2-[2-[2-methyl-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-5-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]-3-methylbenzonitrile?
The canonical SMILES for 4-[4-cyano-2-[2-[2-methyl-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-5-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]-3-methylbenzonitrile is Cc1ccc(N(c2ccc(C)cc2)c2ccc(-c3ccc(N(c4ccc(C)cc4)c4ccc(C)cc4)cc3-c3cc(C#N)ccc3-c3ccc(C#N)cc3C)c(C)c2)cc1.
What is the InChIKey of 4-[4-cyano-2-[2-[2-methyl-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-5-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]-3-methylbenzonitrile?
The InChIKey is DKXCJMUBKUJGGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H46N4/c1-37-7-17-45(18-8-37)59(46-19-9-38(2)10-20-46)49-25-29-52(42(6)32-49)54-30-26-50(60(47-21-11-39(3)12-22-47)48-23-13-40(4)14-24-48)34-56(54)55-33-44(36-58)16-28-53(55)51-27-15-43(35-57)31-41(51)5/h7-34H,1-6H3.
What are the key properties of 4-[4-cyano-2-[2-[2-methyl-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-5-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]-3-methylbenzonitrile?
4-[4-cyano-2-[2-[2-methyl-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-5-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]-3-methylbenzonitrile has a molecular weight of 775.01 g/mol, XLogP of 15.22, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-cyano-2-[2-[2-methyl-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-5-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]-3-methylbenzonitrile is sourced from PubChem (CID 145347983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).