4-bromo-2,3,5,6-tetrapyridin-3-ylbenzonitrile

C27H16BrN5 — CID 137497635

IUPAC4-bromo-2,3,5,6-tetrapyridin-3-ylbenzonitrile
SMILESN#Cc1c(-c2cccnc2)c(-c2cccnc2)c(Br)c(-c2cccnc2)c1-c1cccnc1
InChIInChI=1S/C27H16BrN5/c28-27-25(20-7-3-11-32-16-20)23(18-5-1-9-30-14-18)22(13-29)24(19-6-2-10-31-15-19)26(27)21-8-4-12-33-17-21/h1-12,14-17H
InChIKeyHEMCLBKOJTWPCJ-UHFFFAOYSA-N
MW490.36 g/mol
LogP6.57
Rot. Bonds4

About 4-bromo-2,3,5,6-tetrapyridin-3-ylbenzonitrile

4-bromo-2,3,5,6-tetrapyridin-3-ylbenzonitrile (PubChem CID 137497635) has the molecular formula C27H16BrN5 and a molecular weight of 490.36 g/mol. Its IUPAC name is 4-bromo-2,3,5,6-tetrapyridin-3-ylbenzonitrile.

Molecular Properties

Compound Name4-bromo-2,3,5,6-tetrapyridin-3-ylbenzonitrile
PubChem CID137497635
Molecular FormulaC27H16BrN5
Molecular Weight490.36 g/mol
Exact Mass489.06
IUPAC Name4-bromo-2,3,5,6-tetrapyridin-3-ylbenzonitrile
SMILESN#Cc1c(-c2cccnc2)c(-c2cccnc2)c(Br)c(-c2cccnc2)c1-c1cccnc1
InChIInChI=1S/C27H16BrN5/c28-27-25(20-7-3-11-32-16-20)23(18-5-1-9-30-14-18)22(13-29)24(19-6-2-10-31-15-19)26(27)21-8-4-12-33-17-21/h1-12,14-17H
InChIKeyHEMCLBKOJTWPCJ-UHFFFAOYSA-N
XLogP6.57
TPSA75.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.36
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,3,5,6-tetrapyridin-3-ylbenzonitrile?
The IUPAC name of 4-bromo-2,3,5,6-tetrapyridin-3-ylbenzonitrile (CID 137497635) is 4-bromo-2,3,5,6-tetrapyridin-3-ylbenzonitrile.
What is the SMILES notation for 4-bromo-2,3,5,6-tetrapyridin-3-ylbenzonitrile?
The canonical SMILES for 4-bromo-2,3,5,6-tetrapyridin-3-ylbenzonitrile is N#Cc1c(-c2cccnc2)c(-c2cccnc2)c(Br)c(-c2cccnc2)c1-c1cccnc1.
What is the InChIKey of 4-bromo-2,3,5,6-tetrapyridin-3-ylbenzonitrile?
The InChIKey is HEMCLBKOJTWPCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16BrN5/c28-27-25(20-7-3-11-32-16-20)23(18-5-1-9-30-14-18)22(13-29)24(19-6-2-10-31-15-19)26(27)21-8-4-12-33-17-21/h1-12,14-17H.
What are the key properties of 4-bromo-2,3,5,6-tetrapyridin-3-ylbenzonitrile?
4-bromo-2,3,5,6-tetrapyridin-3-ylbenzonitrile has a molecular weight of 490.36 g/mol, XLogP of 6.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,3,5,6-tetrapyridin-3-ylbenzonitrile is sourced from PubChem (CID 137497635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).