1,3-bis(1-benzylbenzimidazol-2-yl)propan-2-one

C31H26N4O — CID 90752673

IUPAC1,3-bis(1-benzylbenzimidazol-2-yl)propan-2-one
SMILESO=C(Cc1nc2ccccc2n1Cc1ccccc1)Cc1nc2ccccc2n1Cc1ccccc1
InChIInChI=1S/C31H26N4O/c36-25(19-30-32-26-15-7-9-17-28(26)34(30)21-23-11-3-1-4-12-23)20-31-33-27-16-8-10-18-29(27)35(31)22-24-13-5-2-6-14-24/h1-18H,19-22H2
InChIKeyMYHXXCRAIHLPCV-UHFFFAOYSA-N
MW470.58 g/mol
LogP5.84
Rot. Bonds8

About 1,3-bis(1-benzylbenzimidazol-2-yl)propan-2-one

1,3-bis(1-benzylbenzimidazol-2-yl)propan-2-one (PubChem CID 90752673) has the molecular formula C31H26N4O and a molecular weight of 470.58 g/mol. Its IUPAC name is 1,3-bis(1-benzylbenzimidazol-2-yl)propan-2-one.

Molecular Properties

Compound Name1,3-bis(1-benzylbenzimidazol-2-yl)propan-2-one
PubChem CID90752673
Molecular FormulaC31H26N4O
Molecular Weight470.58 g/mol
Exact Mass470.21
IUPAC Name1,3-bis(1-benzylbenzimidazol-2-yl)propan-2-one
SMILESO=C(Cc1nc2ccccc2n1Cc1ccccc1)Cc1nc2ccccc2n1Cc1ccccc1
InChIInChI=1S/C31H26N4O/c36-25(19-30-32-26-15-7-9-17-28(26)34(30)21-23-11-3-1-4-12-23)20-31-33-27-16-8-10-18-29(27)35(31)22-24-13-5-2-6-14-24/h1-18H,19-22H2
InChIKeyMYHXXCRAIHLPCV-UHFFFAOYSA-N
XLogP5.84
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.58
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(1-benzylbenzimidazol-2-yl)propan-2-one?
The IUPAC name of 1,3-bis(1-benzylbenzimidazol-2-yl)propan-2-one (CID 90752673) is 1,3-bis(1-benzylbenzimidazol-2-yl)propan-2-one.
What is the SMILES notation for 1,3-bis(1-benzylbenzimidazol-2-yl)propan-2-one?
The canonical SMILES for 1,3-bis(1-benzylbenzimidazol-2-yl)propan-2-one is O=C(Cc1nc2ccccc2n1Cc1ccccc1)Cc1nc2ccccc2n1Cc1ccccc1.
What is the InChIKey of 1,3-bis(1-benzylbenzimidazol-2-yl)propan-2-one?
The InChIKey is MYHXXCRAIHLPCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N4O/c36-25(19-30-32-26-15-7-9-17-28(26)34(30)21-23-11-3-1-4-12-23)20-31-33-27-16-8-10-18-29(27)35(31)22-24-13-5-2-6-14-24/h1-18H,19-22H2.
What are the key properties of 1,3-bis(1-benzylbenzimidazol-2-yl)propan-2-one?
1,3-bis(1-benzylbenzimidazol-2-yl)propan-2-one has a molecular weight of 470.58 g/mol, XLogP of 5.84, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(1-benzylbenzimidazol-2-yl)propan-2-one is sourced from PubChem (CID 90752673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).