[2-methyl-6-[(4-phenyldiazenylnaphthalen-1-yl)diazenyl]-1,3-dihydroperimidin-2-yl]methanol

C29H24N6O — CID 139328130

IUPAC[2-methyl-6-[(4-phenyldiazenylnaphthalen-1-yl)diazenyl]-1,3-dihydroperimidin-2-yl]methanol
SMILESCC1(CO)Nc2cccc3c(/N=N/c4ccc(/N=N/c5ccccc5)c5ccccc45)ccc(c23)N1
InChIInChI=1S/C29H24N6O/c1-29(18-36)30-26-13-7-12-22-25(16-17-27(31-29)28(22)26)35-34-24-15-14-23(20-10-5-6-11-21(20)24)33-32-19-8-3-2-4-9-19/h2-17,30-31,36H,18H2,1H3/b33-32+,35-34+
InChIKeyTZKHVNXMXSCOCQ-VPHDGDOJSA-N
MW472.55 g/mol
LogP8.37
Rot. Bonds5

About [2-methyl-6-[(4-phenyldiazenylnaphthalen-1-yl)diazenyl]-1,3-dihydroperimidin-2-yl]methanol

[2-methyl-6-[(4-phenyldiazenylnaphthalen-1-yl)diazenyl]-1,3-dihydroperimidin-2-yl]methanol (PubChem CID 139328130) has the molecular formula C29H24N6O and a molecular weight of 472.55 g/mol. Its IUPAC name is [2-methyl-6-[(4-phenyldiazenylnaphthalen-1-yl)diazenyl]-1,3-dihydroperimidin-2-yl]methanol.

Molecular Properties

Compound Name[2-methyl-6-[(4-phenyldiazenylnaphthalen-1-yl)diazenyl]-1,3-dihydroperimidin-2-yl]methanol
PubChem CID139328130
Molecular FormulaC29H24N6O
Molecular Weight472.55 g/mol
Exact Mass472.20
IUPAC Name[2-methyl-6-[(4-phenyldiazenylnaphthalen-1-yl)diazenyl]-1,3-dihydroperimidin-2-yl]methanol
SMILESCC1(CO)Nc2cccc3c(/N=N/c4ccc(/N=N/c5ccccc5)c5ccccc45)ccc(c23)N1
InChIInChI=1S/C29H24N6O/c1-29(18-36)30-26-13-7-12-22-25(16-17-27(31-29)28(22)26)35-34-24-15-14-23(20-10-5-6-11-21(20)24)33-32-19-8-3-2-4-9-19/h2-17,30-31,36H,18H2,1H3/b33-32+,35-34+
InChIKeyTZKHVNXMXSCOCQ-VPHDGDOJSA-N
XLogP8.37
TPSA93.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.55
LogP ≤ 58.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'naphth_amino_B(25)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-6-[(4-phenyldiazenylnaphthalen-1-yl)diazenyl]-1,3-dihydroperimidin-2-yl]methanol?
The IUPAC name of [2-methyl-6-[(4-phenyldiazenylnaphthalen-1-yl)diazenyl]-1,3-dihydroperimidin-2-yl]methanol (CID 139328130) is [2-methyl-6-[(4-phenyldiazenylnaphthalen-1-yl)diazenyl]-1,3-dihydroperimidin-2-yl]methanol.
What is the SMILES notation for [2-methyl-6-[(4-phenyldiazenylnaphthalen-1-yl)diazenyl]-1,3-dihydroperimidin-2-yl]methanol?
The canonical SMILES for [2-methyl-6-[(4-phenyldiazenylnaphthalen-1-yl)diazenyl]-1,3-dihydroperimidin-2-yl]methanol is CC1(CO)Nc2cccc3c(/N=N/c4ccc(/N=N/c5ccccc5)c5ccccc45)ccc(c23)N1.
What is the InChIKey of [2-methyl-6-[(4-phenyldiazenylnaphthalen-1-yl)diazenyl]-1,3-dihydroperimidin-2-yl]methanol?
The InChIKey is TZKHVNXMXSCOCQ-VPHDGDOJSA-N. The full InChI is InChI=1S/C29H24N6O/c1-29(18-36)30-26-13-7-12-22-25(16-17-27(31-29)28(22)26)35-34-24-15-14-23(20-10-5-6-11-21(20)24)33-32-19-8-3-2-4-9-19/h2-17,30-31,36H,18H2,1H3/b33-32+,35-34+.
What are the key properties of [2-methyl-6-[(4-phenyldiazenylnaphthalen-1-yl)diazenyl]-1,3-dihydroperimidin-2-yl]methanol?
[2-methyl-6-[(4-phenyldiazenylnaphthalen-1-yl)diazenyl]-1,3-dihydroperimidin-2-yl]methanol has a molecular weight of 472.55 g/mol, XLogP of 8.37, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-6-[(4-phenyldiazenylnaphthalen-1-yl)diazenyl]-1,3-dihydroperimidin-2-yl]methanol is sourced from PubChem (CID 139328130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).