benzene;bis(1,3-bis[2,6-di(propan-2-yl)phenyl]-2,4-diphenylimidazol-1-ium);boric acid;diformate

C86H104B2N4O10 — CID 139052651

About benzene;bis(1,3-bis[2,6-di(propan-2-yl)phenyl]-2,4-diphenylimidazol-1-ium);boric acid;diformate

benzene;bis(1,3-bis[2,6-di(propan-2-yl)phenyl]-2,4-diphenylimidazol-1-ium);boric acid;diformate (PubChem CID 139052651) has the molecular formula C86H104B2N4O10 and a molecular weight of 1375.42 g/mol. Its IUPAC name is benzene;bis(1,3-bis[2,6-di(propan-2-yl)phenyl]-2,4-diphenylimidazol-1-ium);boric acid;diformate.

Molecular Properties

• Compound Name: benzene;bis(1,3-bis[2,6-di(propan-2-yl)phenyl]-2,4-diphenylimidazol-1-ium);boric acid;diformate
• PubChem CID: 139052651
• Molecular Formula: C86H104B2N4O10
• Molecular Weight: 1375.42 g/mol
• Exact Mass: 1374.79
• IUPAC Name: benzene;bis(1,3-bis[2,6-di(propan-2-yl)phenyl]-2,4-diphenylimidazol-1-ium);boric acid;diformate
• SMILES: CC(C)c1cccc(C(C)C)c1-n1c(-c2ccccc2)c[n+](-c2c(C(C)C)cccc2C(C)C)c1-c1ccccc1.CC(C)c1cccc(C(C)C)c1-n1c(-c2ccccc2)c[n+](-c2c(C(C)C)cccc2C(C)C)c1-c1ccccc1.O=C[O-].O=C[O-].OB(O)O.OB(O)O.c1ccccc1
• InChI: InChI=1S/2C39H45N2.C6H6.2CH2O2.2BH3O3/c2*1-26(2)32-21-15-22-33(27(3)4)37(32)40-25-36(30-17-11-9-12-18-30)41(39(40)31-19-13-10-14-20-31)38-34(28(5)6)23-16-24-35(38)29(7)8;1-2-4-6-5-3-1;2*2-1-3;2*2-1(3)4/h2*9-29H,1-8H3;1-6H;2*1H,(H,2,3);2*2-4H/q2*+1;;;;;/p-2
• InChIKey: YGTZODFIJWQZOB-UHFFFAOYSA-L
• XLogP: 15.48
• TPSA: 219.26 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1375.42
LogP ≤ 5	15.48
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzene;bis(1,3-bis[2,6-di(propan-2-yl)phenyl]-2,4-diphenylimidazol-1-ium);boric acid;diformate?

The IUPAC name of benzene;bis(1,3-bis[2,6-di(propan-2-yl)phenyl]-2,4-diphenylimidazol-1-ium);boric acid;diformate (CID 139052651) is benzene;bis(1,3-bis[2,6-di(propan-2-yl)phenyl]-2,4-diphenylimidazol-1-ium);boric acid;diformate.

What is the SMILES notation for benzene;bis(1,3-bis[2,6-di(propan-2-yl)phenyl]-2,4-diphenylimidazol-1-ium);boric acid;diformate?

The canonical SMILES for benzene;bis(1,3-bis[2,6-di(propan-2-yl)phenyl]-2,4-diphenylimidazol-1-ium);boric acid;diformate is CC(C)c1cccc(C(C)C)c1-n1c(-c2ccccc2)c[n+](-c2c(C(C)C)cccc2C(C)C)c1-c1ccccc1.CC(C)c1cccc(C(C)C)c1-n1c(-c2ccccc2)c[n+](-c2c(C(C)C)cccc2C(C)C)c1-c1ccccc1.O=C[O-].O=C[O-].OB(O)O.OB(O)O.c1ccccc1.

What is the InChIKey of benzene;bis(1,3-bis[2,6-di(propan-2-yl)phenyl]-2,4-diphenylimidazol-1-ium);boric acid;diformate?

The InChIKey is YGTZODFIJWQZOB-UHFFFAOYSA-L. The full InChI is InChI=1S/2C39H45N2.C6H6.2CH2O2.2BH3O3/c2*1-26(2)32-21-15-22-33(27(3)4)37(32)40-25-36(30-17-11-9-12-18-30)41(39(40)31-19-13-10-14-20-31)38-34(28(5)6)23-16-24-35(38)29(7)8;1-2-4-6-5-3-1;2*2-1-3;2*2-1(3)4/h2*9-29H,1-8H3;1-6H;2*1H,(H,2,3);2*2-4H/q2*+1;;;;;/p-2.

What are the key properties of benzene;bis(1,3-bis[2,6-di(propan-2-yl)phenyl]-2,4-diphenylimidazol-1-ium);boric acid;diformate?

benzene;bis(1,3-bis[2,6-di(propan-2-yl)phenyl]-2,4-diphenylimidazol-1-ium);boric acid;diformate has a molecular weight of 1375.42 g/mol, XLogP of 15.48, 16 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for benzene;bis(1,3-bis[2,6-di(propan-2-yl)phenyl]-2,4-diphenylimidazol-1-ium);boric acid;diformate is sourced from PubChem (CID 139052651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).