3-[3-(5-methylthiophen-2-yl)-5-[3-(5-methylthiophen-2-yl)-5-(5-phenylpyridazin-3-yl)phenoxy]phenyl]-5-phenylpyridazine

C42H30N4OS2 — CID 138737036

IUPAC3-[3-(5-methylthiophen-2-yl)-5-[3-(5-methylthiophen-2-yl)-5-(5-phenylpyridazin-3-yl)phenoxy]phenyl]-5-phenylpyridazine
SMILESCc1ccc(-c2cc(Oc3cc(-c4cc(-c5ccccc5)cnn4)cc(-c4ccc(C)s4)c3)cc(-c3cc(-c4ccccc4)cnn3)c2)s1
InChIInChI=1S/C42H30N4OS2/c1-27-13-15-41(48-27)33-17-31(39-23-35(25-43-45-39)29-9-5-3-6-10-29)19-37(21-33)47-38-20-32(18-34(22-38)42-16-14-28(2)49-42)40-24-36(26-44-46-40)30-11-7-4-8-12-30/h3-26H,1-2H3
InChIKeyHRFYOSJICVAUIP-UHFFFAOYSA-N
MW670.86 g/mol
LogP11.80
Rot. Bonds8

About 3-[3-(5-methylthiophen-2-yl)-5-[3-(5-methylthiophen-2-yl)-5-(5-phenylpyridazin-3-yl)phenoxy]phenyl]-5-phenylpyridazine

3-[3-(5-methylthiophen-2-yl)-5-[3-(5-methylthiophen-2-yl)-5-(5-phenylpyridazin-3-yl)phenoxy]phenyl]-5-phenylpyridazine (PubChem CID 138737036) has the molecular formula C42H30N4OS2 and a molecular weight of 670.86 g/mol. Its IUPAC name is 3-[3-(5-methylthiophen-2-yl)-5-[3-(5-methylthiophen-2-yl)-5-(5-phenylpyridazin-3-yl)phenoxy]phenyl]-5-phenylpyridazine.

Molecular Properties

Compound Name3-[3-(5-methylthiophen-2-yl)-5-[3-(5-methylthiophen-2-yl)-5-(5-phenylpyridazin-3-yl)phenoxy]phenyl]-5-phenylpyridazine
PubChem CID138737036
Molecular FormulaC42H30N4OS2
Molecular Weight670.86 g/mol
Exact Mass670.19
IUPAC Name3-[3-(5-methylthiophen-2-yl)-5-[3-(5-methylthiophen-2-yl)-5-(5-phenylpyridazin-3-yl)phenoxy]phenyl]-5-phenylpyridazine
SMILESCc1ccc(-c2cc(Oc3cc(-c4cc(-c5ccccc5)cnn4)cc(-c4ccc(C)s4)c3)cc(-c3cc(-c4ccccc4)cnn3)c2)s1
InChIInChI=1S/C42H30N4OS2/c1-27-13-15-41(48-27)33-17-31(39-23-35(25-43-45-39)29-9-5-3-6-10-29)19-37(21-33)47-38-20-32(18-34(22-38)42-16-14-28(2)49-42)40-24-36(26-44-46-40)30-11-7-4-8-12-30/h3-26H,1-2H3
InChIKeyHRFYOSJICVAUIP-UHFFFAOYSA-N
XLogP11.80
TPSA60.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.86
LogP ≤ 511.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(5-methylthiophen-2-yl)-5-[3-(5-methylthiophen-2-yl)-5-(5-phenylpyridazin-3-yl)phenoxy]phenyl]-5-phenylpyridazine?
The IUPAC name of 3-[3-(5-methylthiophen-2-yl)-5-[3-(5-methylthiophen-2-yl)-5-(5-phenylpyridazin-3-yl)phenoxy]phenyl]-5-phenylpyridazine (CID 138737036) is 3-[3-(5-methylthiophen-2-yl)-5-[3-(5-methylthiophen-2-yl)-5-(5-phenylpyridazin-3-yl)phenoxy]phenyl]-5-phenylpyridazine.
What is the SMILES notation for 3-[3-(5-methylthiophen-2-yl)-5-[3-(5-methylthiophen-2-yl)-5-(5-phenylpyridazin-3-yl)phenoxy]phenyl]-5-phenylpyridazine?
The canonical SMILES for 3-[3-(5-methylthiophen-2-yl)-5-[3-(5-methylthiophen-2-yl)-5-(5-phenylpyridazin-3-yl)phenoxy]phenyl]-5-phenylpyridazine is Cc1ccc(-c2cc(Oc3cc(-c4cc(-c5ccccc5)cnn4)cc(-c4ccc(C)s4)c3)cc(-c3cc(-c4ccccc4)cnn3)c2)s1.
What is the InChIKey of 3-[3-(5-methylthiophen-2-yl)-5-[3-(5-methylthiophen-2-yl)-5-(5-phenylpyridazin-3-yl)phenoxy]phenyl]-5-phenylpyridazine?
The InChIKey is HRFYOSJICVAUIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H30N4OS2/c1-27-13-15-41(48-27)33-17-31(39-23-35(25-43-45-39)29-9-5-3-6-10-29)19-37(21-33)47-38-20-32(18-34(22-38)42-16-14-28(2)49-42)40-24-36(26-44-46-40)30-11-7-4-8-12-30/h3-26H,1-2H3.
What are the key properties of 3-[3-(5-methylthiophen-2-yl)-5-[3-(5-methylthiophen-2-yl)-5-(5-phenylpyridazin-3-yl)phenoxy]phenyl]-5-phenylpyridazine?
3-[3-(5-methylthiophen-2-yl)-5-[3-(5-methylthiophen-2-yl)-5-(5-phenylpyridazin-3-yl)phenoxy]phenyl]-5-phenylpyridazine has a molecular weight of 670.86 g/mol, XLogP of 11.80, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(5-methylthiophen-2-yl)-5-[3-(5-methylthiophen-2-yl)-5-(5-phenylpyridazin-3-yl)phenoxy]phenyl]-5-phenylpyridazine is sourced from PubChem (CID 138737036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).