3,6-dibromo-9-[4-(2-pyridin-2-ylbenzimidazol-1-yl)butyl]carbazole

C28H22Br2N4 — CID 102308299

IUPAC3,6-dibromo-9-[4-(2-pyridin-2-ylbenzimidazol-1-yl)butyl]carbazole
SMILESBrc1ccc2c(c1)c1cc(Br)ccc1n2CCCCn1c(-c2ccccn2)nc2ccccc21
InChIInChI=1S/C28H22Br2N4/c29-19-10-12-25-21(17-19)22-18-20(30)11-13-26(22)33(25)15-5-6-16-34-27-9-2-1-7-23(27)32-28(34)24-8-3-4-14-31-24/h1-4,7-14,17-18H,5-6,15-16H2
InChIKeyWJTAGBQTJNEWAM-UHFFFAOYSA-N
MW574.32 g/mol
LogP8.21
Rot. Bonds6

About 3,6-dibromo-9-[4-(2-pyridin-2-ylbenzimidazol-1-yl)butyl]carbazole

3,6-dibromo-9-[4-(2-pyridin-2-ylbenzimidazol-1-yl)butyl]carbazole (PubChem CID 102308299) has the molecular formula C28H22Br2N4 and a molecular weight of 574.32 g/mol. Its IUPAC name is 3,6-dibromo-9-[4-(2-pyridin-2-ylbenzimidazol-1-yl)butyl]carbazole.

Molecular Properties

Compound Name3,6-dibromo-9-[4-(2-pyridin-2-ylbenzimidazol-1-yl)butyl]carbazole
PubChem CID102308299
Molecular FormulaC28H22Br2N4
Molecular Weight574.32 g/mol
Exact Mass572.02
IUPAC Name3,6-dibromo-9-[4-(2-pyridin-2-ylbenzimidazol-1-yl)butyl]carbazole
SMILESBrc1ccc2c(c1)c1cc(Br)ccc1n2CCCCn1c(-c2ccccn2)nc2ccccc21
InChIInChI=1S/C28H22Br2N4/c29-19-10-12-25-21(17-19)22-18-20(30)11-13-26(22)33(25)15-5-6-16-34-27-9-2-1-7-23(27)32-28(34)24-8-3-4-14-31-24/h1-4,7-14,17-18H,5-6,15-16H2
InChIKeyWJTAGBQTJNEWAM-UHFFFAOYSA-N
XLogP8.21
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.32
LogP ≤ 58.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,6-dibromo-9-[4-(2-pyridin-2-ylbenzimidazol-1-yl)butyl]carbazole?
The IUPAC name of 3,6-dibromo-9-[4-(2-pyridin-2-ylbenzimidazol-1-yl)butyl]carbazole (CID 102308299) is 3,6-dibromo-9-[4-(2-pyridin-2-ylbenzimidazol-1-yl)butyl]carbazole.
What is the SMILES notation for 3,6-dibromo-9-[4-(2-pyridin-2-ylbenzimidazol-1-yl)butyl]carbazole?
The canonical SMILES for 3,6-dibromo-9-[4-(2-pyridin-2-ylbenzimidazol-1-yl)butyl]carbazole is Brc1ccc2c(c1)c1cc(Br)ccc1n2CCCCn1c(-c2ccccn2)nc2ccccc21.
What is the InChIKey of 3,6-dibromo-9-[4-(2-pyridin-2-ylbenzimidazol-1-yl)butyl]carbazole?
The InChIKey is WJTAGBQTJNEWAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22Br2N4/c29-19-10-12-25-21(17-19)22-18-20(30)11-13-26(22)33(25)15-5-6-16-34-27-9-2-1-7-23(27)32-28(34)24-8-3-4-14-31-24/h1-4,7-14,17-18H,5-6,15-16H2.
What are the key properties of 3,6-dibromo-9-[4-(2-pyridin-2-ylbenzimidazol-1-yl)butyl]carbazole?
3,6-dibromo-9-[4-(2-pyridin-2-ylbenzimidazol-1-yl)butyl]carbazole has a molecular weight of 574.32 g/mol, XLogP of 8.21, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dibromo-9-[4-(2-pyridin-2-ylbenzimidazol-1-yl)butyl]carbazole is sourced from PubChem (CID 102308299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).