2-[4-[4-[4-(1H-benzimidazol-2-yl)phenyl]piperazin-1-yl]phenyl]-1H-benzimidazole

C30H26N6 — CID 3006255

IUPAC2-[4-[4-[4-(1H-benzimidazol-2-yl)phenyl]piperazin-1-yl]phenyl]-1H-benzimidazole
SMILESc1ccc2[nH]c(-c3ccc(N4CCN(c5ccc(-c6nc7ccccc7[nH]6)cc5)CC4)cc3)nc2c1
InChIInChI=1S/C30H26N6/c1-2-6-26-25(5-1)31-29(32-26)21-9-13-23(14-10-21)35-17-19-36(20-18-35)24-15-11-22(12-16-24)30-33-27-7-3-4-8-28(27)34-30/h1-16H,17-20H2,(H,31,32)(H,33,34)
InChIKeyCZHWOCZYIQOFJG-UHFFFAOYSA-N
MW470.58 g/mol
LogP6.10
Rot. Bonds4

About 2-[4-[4-[4-(1H-benzimidazol-2-yl)phenyl]piperazin-1-yl]phenyl]-1H-benzimidazole

2-[4-[4-[4-(1H-benzimidazol-2-yl)phenyl]piperazin-1-yl]phenyl]-1H-benzimidazole (PubChem CID 3006255) has the molecular formula C30H26N6 and a molecular weight of 470.58 g/mol. Its IUPAC name is 2-[4-[4-[4-(1H-benzimidazol-2-yl)phenyl]piperazin-1-yl]phenyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[4-[4-[4-(1H-benzimidazol-2-yl)phenyl]piperazin-1-yl]phenyl]-1H-benzimidazole
PubChem CID3006255
Molecular FormulaC30H26N6
Molecular Weight470.58 g/mol
Exact Mass470.22
IUPAC Name2-[4-[4-[4-(1H-benzimidazol-2-yl)phenyl]piperazin-1-yl]phenyl]-1H-benzimidazole
SMILESc1ccc2[nH]c(-c3ccc(N4CCN(c5ccc(-c6nc7ccccc7[nH]6)cc5)CC4)cc3)nc2c1
InChIInChI=1S/C30H26N6/c1-2-6-26-25(5-1)31-29(32-26)21-9-13-23(14-10-21)35-17-19-36(20-18-35)24-15-11-22(12-16-24)30-33-27-7-3-4-8-28(27)34-30/h1-16H,17-20H2,(H,31,32)(H,33,34)
InChIKeyCZHWOCZYIQOFJG-UHFFFAOYSA-N
XLogP6.10
TPSA63.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.58
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-(1H-benzimidazol-2-yl)phenyl]piperazin-1-yl]phenyl]-1H-benzimidazole?
The IUPAC name of 2-[4-[4-[4-(1H-benzimidazol-2-yl)phenyl]piperazin-1-yl]phenyl]-1H-benzimidazole (CID 3006255) is 2-[4-[4-[4-(1H-benzimidazol-2-yl)phenyl]piperazin-1-yl]phenyl]-1H-benzimidazole.
What is the SMILES notation for 2-[4-[4-[4-(1H-benzimidazol-2-yl)phenyl]piperazin-1-yl]phenyl]-1H-benzimidazole?
The canonical SMILES for 2-[4-[4-[4-(1H-benzimidazol-2-yl)phenyl]piperazin-1-yl]phenyl]-1H-benzimidazole is c1ccc2[nH]c(-c3ccc(N4CCN(c5ccc(-c6nc7ccccc7[nH]6)cc5)CC4)cc3)nc2c1.
What is the InChIKey of 2-[4-[4-[4-(1H-benzimidazol-2-yl)phenyl]piperazin-1-yl]phenyl]-1H-benzimidazole?
The InChIKey is CZHWOCZYIQOFJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N6/c1-2-6-26-25(5-1)31-29(32-26)21-9-13-23(14-10-21)35-17-19-36(20-18-35)24-15-11-22(12-16-24)30-33-27-7-3-4-8-28(27)34-30/h1-16H,17-20H2,(H,31,32)(H,33,34).
What are the key properties of 2-[4-[4-[4-(1H-benzimidazol-2-yl)phenyl]piperazin-1-yl]phenyl]-1H-benzimidazole?
2-[4-[4-[4-(1H-benzimidazol-2-yl)phenyl]piperazin-1-yl]phenyl]-1H-benzimidazole has a molecular weight of 470.58 g/mol, XLogP of 6.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[4-(1H-benzimidazol-2-yl)phenyl]piperazin-1-yl]phenyl]-1H-benzimidazole is sourced from PubChem (CID 3006255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).