6-[5-[4,6-bis[5-(5-cyano-2-pyridinyl)thiophen-2-yl]-1,3,5-triazin-2-yl]thiophen-2-yl]pyridine-3-carbonitrile

C33H15N9S3 — CID 169082519

IUPAC6-[5-[4,6-bis[5-(5-cyano-2-pyridinyl)thiophen-2-yl]-1,3,5-triazin-2-yl]thiophen-2-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccc(C#N)cn5)s4)nc(-c4ccc(-c5ccc(C#N)cn5)s4)n3)s2)nc1
InChIInChI=1S/C33H15N9S3/c34-13-19-1-4-22(37-16-19)25-7-10-28(43-25)31-40-32(29-11-8-26(44-29)23-5-2-20(14-35)17-38-23)42-33(41-31)30-12-9-27(45-30)24-6-3-21(15-36)18-39-24/h1-12,16-18H
InChIKeyZFBSFHJAVFMLNA-UHFFFAOYSA-N
MW633.75 g/mol
LogP7.86
Rot. Bonds6

About 6-[5-[4,6-bis[5-(5-cyano-2-pyridinyl)thiophen-2-yl]-1,3,5-triazin-2-yl]thiophen-2-yl]pyridine-3-carbonitrile

6-[5-[4,6-bis[5-(5-cyano-2-pyridinyl)thiophen-2-yl]-1,3,5-triazin-2-yl]thiophen-2-yl]pyridine-3-carbonitrile (PubChem CID 169082519) has the molecular formula C33H15N9S3 and a molecular weight of 633.75 g/mol. Its IUPAC name is 6-[5-[4,6-bis[5-(5-cyano-2-pyridinyl)thiophen-2-yl]-1,3,5-triazin-2-yl]thiophen-2-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[5-[4,6-bis[5-(5-cyano-2-pyridinyl)thiophen-2-yl]-1,3,5-triazin-2-yl]thiophen-2-yl]pyridine-3-carbonitrile
PubChem CID169082519
Molecular FormulaC33H15N9S3
Molecular Weight633.75 g/mol
Exact Mass633.06
IUPAC Name6-[5-[4,6-bis[5-(5-cyano-2-pyridinyl)thiophen-2-yl]-1,3,5-triazin-2-yl]thiophen-2-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccc(C#N)cn5)s4)nc(-c4ccc(-c5ccc(C#N)cn5)s4)n3)s2)nc1
InChIInChI=1S/C33H15N9S3/c34-13-19-1-4-22(37-16-19)25-7-10-28(43-25)31-40-32(29-11-8-26(44-29)23-5-2-20(14-35)17-38-23)42-33(41-31)30-12-9-27(45-30)24-6-3-21(15-36)18-39-24/h1-12,16-18H
InChIKeyZFBSFHJAVFMLNA-UHFFFAOYSA-N
XLogP7.86
TPSA148.71 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500633.75
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 6-[5-[4,6-bis[5-(5-cyano-2-pyridinyl)thiophen-2-yl]-1,3,5-triazin-2-yl]thiophen-2-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[5-[4,6-bis[5-(5-cyano-2-pyridinyl)thiophen-2-yl]-1,3,5-triazin-2-yl]thiophen-2-yl]pyridine-3-carbonitrile (CID 169082519) is 6-[5-[4,6-bis[5-(5-cyano-2-pyridinyl)thiophen-2-yl]-1,3,5-triazin-2-yl]thiophen-2-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[5-[4,6-bis[5-(5-cyano-2-pyridinyl)thiophen-2-yl]-1,3,5-triazin-2-yl]thiophen-2-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[5-[4,6-bis[5-(5-cyano-2-pyridinyl)thiophen-2-yl]-1,3,5-triazin-2-yl]thiophen-2-yl]pyridine-3-carbonitrile is N#Cc1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccc(C#N)cn5)s4)nc(-c4ccc(-c5ccc(C#N)cn5)s4)n3)s2)nc1.
What is the InChIKey of 6-[5-[4,6-bis[5-(5-cyano-2-pyridinyl)thiophen-2-yl]-1,3,5-triazin-2-yl]thiophen-2-yl]pyridine-3-carbonitrile?
The InChIKey is ZFBSFHJAVFMLNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H15N9S3/c34-13-19-1-4-22(37-16-19)25-7-10-28(43-25)31-40-32(29-11-8-26(44-29)23-5-2-20(14-35)17-38-23)42-33(41-31)30-12-9-27(45-30)24-6-3-21(15-36)18-39-24/h1-12,16-18H.
What are the key properties of 6-[5-[4,6-bis[5-(5-cyano-2-pyridinyl)thiophen-2-yl]-1,3,5-triazin-2-yl]thiophen-2-yl]pyridine-3-carbonitrile?
6-[5-[4,6-bis[5-(5-cyano-2-pyridinyl)thiophen-2-yl]-1,3,5-triazin-2-yl]thiophen-2-yl]pyridine-3-carbonitrile has a molecular weight of 633.75 g/mol, XLogP of 7.86, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[4,6-bis[5-(5-cyano-2-pyridinyl)thiophen-2-yl]-1,3,5-triazin-2-yl]thiophen-2-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 169082519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).