4-methyl-2-[[4-[[4-(2-phenylethynyl)phenyl]methylideneamino]phenyl]diazenyl]phenol

C28H21N3O — CID 2849008

IUPAC4-methyl-2-[[4-[[4-(2-phenylethynyl)phenyl]methylideneamino]phenyl]diazenyl]phenol
SMILESCc1ccc(O)c(/N=N/c2ccc(/N=C/c3ccc(C#Cc4ccccc4)cc3)cc2)c1
InChIInChI=1S/C28H21N3O/c1-21-7-18-28(32)27(19-21)31-30-26-16-14-25(15-17-26)29-20-24-12-10-23(11-13-24)9-8-22-5-3-2-4-6-22/h2-7,10-20,32H,1H3/b29-20+,31-30+
InChIKeyLBKWOVPDNSDOIC-VKJXQQTDSA-N
MW415.50 g/mol
LogP7.27
Rot. Bonds4

About 4-methyl-2-[[4-[[4-(2-phenylethynyl)phenyl]methylideneamino]phenyl]diazenyl]phenol

4-methyl-2-[[4-[[4-(2-phenylethynyl)phenyl]methylideneamino]phenyl]diazenyl]phenol (PubChem CID 2849008) has the molecular formula C28H21N3O and a molecular weight of 415.50 g/mol. Its IUPAC name is 4-methyl-2-[[4-[[4-(2-phenylethynyl)phenyl]methylideneamino]phenyl]diazenyl]phenol.

Molecular Properties

Compound Name4-methyl-2-[[4-[[4-(2-phenylethynyl)phenyl]methylideneamino]phenyl]diazenyl]phenol
PubChem CID2849008
Molecular FormulaC28H21N3O
Molecular Weight415.50 g/mol
Exact Mass415.17
IUPAC Name4-methyl-2-[[4-[[4-(2-phenylethynyl)phenyl]methylideneamino]phenyl]diazenyl]phenol
SMILESCc1ccc(O)c(/N=N/c2ccc(/N=C/c3ccc(C#Cc4ccccc4)cc3)cc2)c1
InChIInChI=1S/C28H21N3O/c1-21-7-18-28(32)27(19-21)31-30-26-16-14-25(15-17-26)29-20-24-12-10-23(11-13-24)9-8-22-5-3-2-4-6-22/h2-7,10-20,32H,1H3/b29-20+,31-30+
InChIKeyLBKWOVPDNSDOIC-VKJXQQTDSA-N
XLogP7.27
TPSA57.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.50
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-methyl-2-[(4-phenyldiazenylphenyl)diazenyl]phenol
CID 3519903
benzene;2-[(2-hydroxy-5-methylphenyl)diazenyl]-4-methylphenol
CID 160570750
3-[4-[[4-(2-phenylethynyl)phenyl]methylideneamino]phenyl]prop-2-enoic acid
CID 4024879
2-[(3,5-dimethylphenyl)diazenyl]-4-methylphenol
CID 3520182
N,1-bis(4-methylphenyl)methanimine
CID 525721
N-(4-methylphenyl)-1-[4-[(4-methylphenyl)iminomethyl]phenyl]methanimine
CID 1284722
1-[4-[(2-hydroxy-5-methylphenyl)diazenyl]phenyl]ethanone
CID 3514586
1-(4-methylphenyl)-N-[4-[(E)-2-phenylethenyl]phenyl]methanimine
CID 102429934
2-methoxy-4-[[4-methyl-3-[(4-methylphenyl)diazenyl]phenyl]iminomethyl]phenol
CID 3284679
N-[5-methyl-2-[(4-methylphenyl)diazenyl]phenyl]-1-pyridin-4-ylmethanimine
CID 5175963
5-methyl-2-[(4-methylphenyl)methylideneamino]phenol
CID 30224082
4-methyl-2-[(4-methylphenyl)iminomethyl]phenol
CID 3627082

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[[4-[[4-(2-phenylethynyl)phenyl]methylideneamino]phenyl]diazenyl]phenol?
The IUPAC name of 4-methyl-2-[[4-[[4-(2-phenylethynyl)phenyl]methylideneamino]phenyl]diazenyl]phenol (CID 2849008) is 4-methyl-2-[[4-[[4-(2-phenylethynyl)phenyl]methylideneamino]phenyl]diazenyl]phenol.
What is the SMILES notation for 4-methyl-2-[[4-[[4-(2-phenylethynyl)phenyl]methylideneamino]phenyl]diazenyl]phenol?
The canonical SMILES for 4-methyl-2-[[4-[[4-(2-phenylethynyl)phenyl]methylideneamino]phenyl]diazenyl]phenol is Cc1ccc(O)c(/N=N/c2ccc(/N=C/c3ccc(C#Cc4ccccc4)cc3)cc2)c1.
What is the InChIKey of 4-methyl-2-[[4-[[4-(2-phenylethynyl)phenyl]methylideneamino]phenyl]diazenyl]phenol?
The InChIKey is LBKWOVPDNSDOIC-VKJXQQTDSA-N. The full InChI is InChI=1S/C28H21N3O/c1-21-7-18-28(32)27(19-21)31-30-26-16-14-25(15-17-26)29-20-24-12-10-23(11-13-24)9-8-22-5-3-2-4-6-22/h2-7,10-20,32H,1H3/b29-20+,31-30+.
What are the key properties of 4-methyl-2-[[4-[[4-(2-phenylethynyl)phenyl]methylideneamino]phenyl]diazenyl]phenol?
4-methyl-2-[[4-[[4-(2-phenylethynyl)phenyl]methylideneamino]phenyl]diazenyl]phenol has a molecular weight of 415.50 g/mol, XLogP of 7.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[[4-[[4-(2-phenylethynyl)phenyl]methylideneamino]phenyl]diazenyl]phenol is sourced from PubChem (CID 2849008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).