[4-[4,7-bis[3-(dimethylamino)phenyl]-1H-benzimidazol-2-yl]phenyl]boronic acid

C29H29BN4O2 — CID 134811941

IUPAC[4-[4,7-bis[3-(dimethylamino)phenyl]-1H-benzimidazol-2-yl]phenyl]boronic acid
SMILESCN(C)c1cccc(-c2ccc(-c3cccc(N(C)C)c3)c3[nH]c(-c4ccc(B(O)O)cc4)nc23)c1
InChIInChI=1S/C29H29BN4O2/c1-33(2)23-9-5-7-20(17-23)25-15-16-26(21-8-6-10-24(18-21)34(3)4)28-27(25)31-29(32-28)19-11-13-22(14-12-19)30(35)36/h5-18,35-36H,1-4H3,(H,31,32)
InChIKeyQNDYUKWBSPNHNH-UHFFFAOYSA-N
MW476.39 g/mol
LogP4.38
Rot. Bonds6

About [4-[4,7-bis[3-(dimethylamino)phenyl]-1H-benzimidazol-2-yl]phenyl]boronic acid

[4-[4,7-bis[3-(dimethylamino)phenyl]-1H-benzimidazol-2-yl]phenyl]boronic acid (PubChem CID 134811941) has the molecular formula C29H29BN4O2 and a molecular weight of 476.39 g/mol. Its IUPAC name is [4-[4,7-bis[3-(dimethylamino)phenyl]-1H-benzimidazol-2-yl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[4,7-bis[3-(dimethylamino)phenyl]-1H-benzimidazol-2-yl]phenyl]boronic acid
PubChem CID134811941
Molecular FormulaC29H29BN4O2
Molecular Weight476.39 g/mol
Exact Mass476.24
IUPAC Name[4-[4,7-bis[3-(dimethylamino)phenyl]-1H-benzimidazol-2-yl]phenyl]boronic acid
SMILESCN(C)c1cccc(-c2ccc(-c3cccc(N(C)C)c3)c3[nH]c(-c4ccc(B(O)O)cc4)nc23)c1
InChIInChI=1S/C29H29BN4O2/c1-33(2)23-9-5-7-20(17-23)25-15-16-26(21-8-6-10-24(18-21)34(3)4)28-27(25)31-29(32-28)19-11-13-22(14-12-19)30(35)36/h5-18,35-36H,1-4H3,(H,31,32)
InChIKeyQNDYUKWBSPNHNH-UHFFFAOYSA-N
XLogP4.38
TPSA75.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.39
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[4,7-bis[3-(dimethylamino)phenyl]-1H-benzimidazol-2-yl]phenyl]boronic acid?
The IUPAC name of [4-[4,7-bis[3-(dimethylamino)phenyl]-1H-benzimidazol-2-yl]phenyl]boronic acid (CID 134811941) is [4-[4,7-bis[3-(dimethylamino)phenyl]-1H-benzimidazol-2-yl]phenyl]boronic acid.
What is the SMILES notation for [4-[4,7-bis[3-(dimethylamino)phenyl]-1H-benzimidazol-2-yl]phenyl]boronic acid?
The canonical SMILES for [4-[4,7-bis[3-(dimethylamino)phenyl]-1H-benzimidazol-2-yl]phenyl]boronic acid is CN(C)c1cccc(-c2ccc(-c3cccc(N(C)C)c3)c3[nH]c(-c4ccc(B(O)O)cc4)nc23)c1.
What is the InChIKey of [4-[4,7-bis[3-(dimethylamino)phenyl]-1H-benzimidazol-2-yl]phenyl]boronic acid?
The InChIKey is QNDYUKWBSPNHNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29BN4O2/c1-33(2)23-9-5-7-20(17-23)25-15-16-26(21-8-6-10-24(18-21)34(3)4)28-27(25)31-29(32-28)19-11-13-22(14-12-19)30(35)36/h5-18,35-36H,1-4H3,(H,31,32).
What are the key properties of [4-[4,7-bis[3-(dimethylamino)phenyl]-1H-benzimidazol-2-yl]phenyl]boronic acid?
[4-[4,7-bis[3-(dimethylamino)phenyl]-1H-benzimidazol-2-yl]phenyl]boronic acid has a molecular weight of 476.39 g/mol, XLogP of 4.38, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4,7-bis[3-(dimethylamino)phenyl]-1H-benzimidazol-2-yl]phenyl]boronic acid is sourced from PubChem (CID 134811941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).