[2-[(E)-but-2-en-2-yl]-2,3-dihydro-1H-perimidin-6-yl]-[4-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]diazenyl]naphthalen-1-yl]diazene

C32H30N6 — CID 145428544

IUPAC[2-[(E)-but-2-en-2-yl]-2,3-dihydro-1H-perimidin-6-yl]-[4-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]diazenyl]naphthalen-1-yl]diazene
SMILESC=CC(=C\C=C/C)/N=N/c1ccc(/N=N/c2ccc3c4c(cccc24)NC(/C(C)=C/C)N3)c2ccccc12
InChIInChI=1S/C32H30N6/c1-5-8-12-22(7-3)35-36-26-17-18-27(24-14-10-9-13-23(24)26)37-38-28-19-20-30-31-25(28)15-11-16-29(31)33-32(34-30)21(4)6-2/h5-20,32-34H,3H2,1-2,4H3/b8-5-,21-6+,22-12+,36-35+,38-37+
InChIKeyLPCRVEMHTIXIEK-OVOWEYHRSA-N
MW498.63 g/mol
LogP10.27
Rot. Bonds7

About [2-[(E)-but-2-en-2-yl]-2,3-dihydro-1H-perimidin-6-yl]-[4-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]diazenyl]naphthalen-1-yl]diazene

[2-[(E)-but-2-en-2-yl]-2,3-dihydro-1H-perimidin-6-yl]-[4-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]diazenyl]naphthalen-1-yl]diazene (PubChem CID 145428544) has the molecular formula C32H30N6 and a molecular weight of 498.63 g/mol. Its IUPAC name is [2-[(E)-but-2-en-2-yl]-2,3-dihydro-1H-perimidin-6-yl]-[4-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]diazenyl]naphthalen-1-yl]diazene.

Molecular Properties

Compound Name[2-[(E)-but-2-en-2-yl]-2,3-dihydro-1H-perimidin-6-yl]-[4-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]diazenyl]naphthalen-1-yl]diazene
PubChem CID145428544
Molecular FormulaC32H30N6
Molecular Weight498.63 g/mol
Exact Mass498.25
IUPAC Name[2-[(E)-but-2-en-2-yl]-2,3-dihydro-1H-perimidin-6-yl]-[4-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]diazenyl]naphthalen-1-yl]diazene
SMILESC=CC(=C\C=C/C)/N=N/c1ccc(/N=N/c2ccc3c4c(cccc24)NC(/C(C)=C/C)N3)c2ccccc12
InChIInChI=1S/C32H30N6/c1-5-8-12-22(7-3)35-36-26-17-18-27(24-14-10-9-13-23(24)26)37-38-28-19-20-30-31-25(28)15-11-16-29(31)33-32(34-30)21(4)6-2/h5-20,32-34H,3H2,1-2,4H3/b8-5-,21-6+,22-12+,36-35+,38-37+
InChIKeyLPCRVEMHTIXIEK-OVOWEYHRSA-N
XLogP10.27
TPSA73.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.63
LogP ≤ 510.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(E)-but-2-en-2-yl]-2,3-dihydro-1H-perimidin-6-yl]-[4-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]diazenyl]naphthalen-1-yl]diazene?
The IUPAC name of [2-[(E)-but-2-en-2-yl]-2,3-dihydro-1H-perimidin-6-yl]-[4-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]diazenyl]naphthalen-1-yl]diazene (CID 145428544) is [2-[(E)-but-2-en-2-yl]-2,3-dihydro-1H-perimidin-6-yl]-[4-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]diazenyl]naphthalen-1-yl]diazene.
What is the SMILES notation for [2-[(E)-but-2-en-2-yl]-2,3-dihydro-1H-perimidin-6-yl]-[4-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]diazenyl]naphthalen-1-yl]diazene?
The canonical SMILES for [2-[(E)-but-2-en-2-yl]-2,3-dihydro-1H-perimidin-6-yl]-[4-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]diazenyl]naphthalen-1-yl]diazene is C=CC(=C\C=C/C)/N=N/c1ccc(/N=N/c2ccc3c4c(cccc24)NC(/C(C)=C/C)N3)c2ccccc12.
What is the InChIKey of [2-[(E)-but-2-en-2-yl]-2,3-dihydro-1H-perimidin-6-yl]-[4-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]diazenyl]naphthalen-1-yl]diazene?
The InChIKey is LPCRVEMHTIXIEK-OVOWEYHRSA-N. The full InChI is InChI=1S/C32H30N6/c1-5-8-12-22(7-3)35-36-26-17-18-27(24-14-10-9-13-23(24)26)37-38-28-19-20-30-31-25(28)15-11-16-29(31)33-32(34-30)21(4)6-2/h5-20,32-34H,3H2,1-2,4H3/b8-5-,21-6+,22-12+,36-35+,38-37+.
What are the key properties of [2-[(E)-but-2-en-2-yl]-2,3-dihydro-1H-perimidin-6-yl]-[4-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]diazenyl]naphthalen-1-yl]diazene?
[2-[(E)-but-2-en-2-yl]-2,3-dihydro-1H-perimidin-6-yl]-[4-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]diazenyl]naphthalen-1-yl]diazene has a molecular weight of 498.63 g/mol, XLogP of 10.27, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-but-2-en-2-yl]-2,3-dihydro-1H-perimidin-6-yl]-[4-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]diazenyl]naphthalen-1-yl]diazene is sourced from PubChem (CID 145428544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).