1-N,4-N-bis(thioxanthen-9-ylideneamino)-2,3-dihydrophthalazine-1,4-diimine

C34H22N6S2 — CID 135478839

IUPAC1-N,4-N-bis(thioxanthen-9-ylideneamino)-2,3-dihydrophthalazine-1,4-diimine
SMILESc1ccc2c(=N/N=c3/[nH][nH]/c(=N/N=c4c5ccccc5sc5ccccc45)c4ccccc34)c3ccccc3sc2c1
InChIInChI=1S/C34H22N6S2/c1-2-12-22-21(11-1)33(37-35-31-23-13-3-7-17-27(23)41-28-18-8-4-14-24(28)31)39-40-34(22)38-36-32-25-15-5-9-19-29(25)42-30-20-10-6-16-26(30)32/h1-20H,(H,37,39)(H,38,40)
InChIKeyGAAONXPZKCOHPI-UHFFFAOYSA-N
MW578.73 g/mol
LogP7.07
Rot. Bonds2

About 1-N,4-N-bis(thioxanthen-9-ylideneamino)-2,3-dihydrophthalazine-1,4-diimine

1-N,4-N-bis(thioxanthen-9-ylideneamino)-2,3-dihydrophthalazine-1,4-diimine (PubChem CID 135478839) has the molecular formula C34H22N6S2 and a molecular weight of 578.73 g/mol. Its IUPAC name is 1-N,4-N-bis(thioxanthen-9-ylideneamino)-2,3-dihydrophthalazine-1,4-diimine.

Molecular Properties

Compound Name1-N,4-N-bis(thioxanthen-9-ylideneamino)-2,3-dihydrophthalazine-1,4-diimine
PubChem CID135478839
Molecular FormulaC34H22N6S2
Molecular Weight578.73 g/mol
Exact Mass578.13
IUPAC Name1-N,4-N-bis(thioxanthen-9-ylideneamino)-2,3-dihydrophthalazine-1,4-diimine
SMILESc1ccc2c(=N/N=c3/[nH][nH]/c(=N/N=c4c5ccccc5sc5ccccc45)c4ccccc34)c3ccccc3sc2c1
InChIInChI=1S/C34H22N6S2/c1-2-12-22-21(11-1)33(37-35-31-23-13-3-7-17-27(23)41-28-18-8-4-14-24(28)31)39-40-34(22)38-36-32-25-15-5-9-19-29(25)42-30-20-10-6-16-26(30)32/h1-20H,(H,37,39)(H,38,40)
InChIKeyGAAONXPZKCOHPI-UHFFFAOYSA-N
XLogP7.07
TPSA81.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.73
LogP ≤ 57.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-bis(thioxanthen-9-ylideneamino)-2,3-dihydrophthalazine-1,4-diimine?
The IUPAC name of 1-N,4-N-bis(thioxanthen-9-ylideneamino)-2,3-dihydrophthalazine-1,4-diimine (CID 135478839) is 1-N,4-N-bis(thioxanthen-9-ylideneamino)-2,3-dihydrophthalazine-1,4-diimine.
What is the SMILES notation for 1-N,4-N-bis(thioxanthen-9-ylideneamino)-2,3-dihydrophthalazine-1,4-diimine?
The canonical SMILES for 1-N,4-N-bis(thioxanthen-9-ylideneamino)-2,3-dihydrophthalazine-1,4-diimine is c1ccc2c(=N/N=c3/[nH][nH]/c(=N/N=c4c5ccccc5sc5ccccc45)c4ccccc34)c3ccccc3sc2c1.
What is the InChIKey of 1-N,4-N-bis(thioxanthen-9-ylideneamino)-2,3-dihydrophthalazine-1,4-diimine?
The InChIKey is GAAONXPZKCOHPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H22N6S2/c1-2-12-22-21(11-1)33(37-35-31-23-13-3-7-17-27(23)41-28-18-8-4-14-24(28)31)39-40-34(22)38-36-32-25-15-5-9-19-29(25)42-30-20-10-6-16-26(30)32/h1-20H,(H,37,39)(H,38,40).
What are the key properties of 1-N,4-N-bis(thioxanthen-9-ylideneamino)-2,3-dihydrophthalazine-1,4-diimine?
1-N,4-N-bis(thioxanthen-9-ylideneamino)-2,3-dihydrophthalazine-1,4-diimine has a molecular weight of 578.73 g/mol, XLogP of 7.07, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-bis(thioxanthen-9-ylideneamino)-2,3-dihydrophthalazine-1,4-diimine is sourced from PubChem (CID 135478839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).