1,2-bis[3-[4-[2,6-di(propan-2-yl)phenyl]pyrazol-1-yl]benzene-2-id-1-yl]azaborinine;platinum(2+)

C46H48BN5Pt — CID 166028838

About 1,2-bis[3-[4-[2,6-di(propan-2-yl)phenyl]pyrazol-1-yl]benzene-2-id-1-yl]azaborinine;platinum(2+)

1,2-bis[3-[4-[2,6-di(propan-2-yl)phenyl]pyrazol-1-yl]benzene-2-id-1-yl]azaborinine;platinum(2+) (PubChem CID 166028838) has the molecular formula C46H48BN5Pt and a molecular weight of 876.81 g/mol. Its IUPAC name is 1,2-bis[3-[4-[2,6-di(propan-2-yl)phenyl]pyrazol-1-yl]benzene-2-id-1-yl]azaborinine;platinum(2+).

Molecular Properties

• Compound Name: 1,2-bis[3-[4-[2,6-di(propan-2-yl)phenyl]pyrazol-1-yl]benzene-2-id-1-yl]azaborinine;platinum(2+)
• PubChem CID: 166028838
• Molecular Formula: C46H48BN5Pt
• Molecular Weight: 876.81 g/mol
• Exact Mass: 876.37
• IUPAC Name: 1,2-bis[3-[4-[2,6-di(propan-2-yl)phenyl]pyrazol-1-yl]benzene-2-id-1-yl]azaborinine;platinum(2+)
• SMILES: CC(C)c1cccc(C(C)C)c1-c1cnn(-c2[c-]c(B3C=CC=CN3c3[c-]c(-n4cc(-c5c(C(C)C)cccc5C(C)C)cn4)ccc3)ccc2)c1.[Pt+2]
• InChI: InChI=1S/C46H48BN5.Pt/c1-31(2)41-19-13-20-42(32(3)4)45(41)35-27-48-51(29-35)39-17-11-15-37(25-39)47-23-9-10-24-50(47)38-16-12-18-40(26-38)52-30-36(28-49-52)46-43(33(5)6)21-14-22-44(46)34(7)8;/h9-24,27-34H,1-8H3;/q-2;+2
• InChIKey: ZSVPOPBHTIISNK-UHFFFAOYSA-N
• XLogP: 10.81
• TPSA: 38.88 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	876.81
LogP ≤ 5	10.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,2-bis[3-[4-[2,6-di(propan-2-yl)phenyl]pyrazol-1-yl]benzene-2-id-1-yl]azaborinine;platinum(2+)?

The IUPAC name of 1,2-bis[3-[4-[2,6-di(propan-2-yl)phenyl]pyrazol-1-yl]benzene-2-id-1-yl]azaborinine;platinum(2+) (CID 166028838) is 1,2-bis[3-[4-[2,6-di(propan-2-yl)phenyl]pyrazol-1-yl]benzene-2-id-1-yl]azaborinine;platinum(2+).

What is the SMILES notation for 1,2-bis[3-[4-[2,6-di(propan-2-yl)phenyl]pyrazol-1-yl]benzene-2-id-1-yl]azaborinine;platinum(2+)?

The canonical SMILES for 1,2-bis[3-[4-[2,6-di(propan-2-yl)phenyl]pyrazol-1-yl]benzene-2-id-1-yl]azaborinine;platinum(2+) is CC(C)c1cccc(C(C)C)c1-c1cnn(-c2[c-]c(B3C=CC=CN3c3[c-]c(-n4cc(-c5c(C(C)C)cccc5C(C)C)cn4)ccc3)ccc2)c1.[Pt+2].

What is the InChIKey of 1,2-bis[3-[4-[2,6-di(propan-2-yl)phenyl]pyrazol-1-yl]benzene-2-id-1-yl]azaborinine;platinum(2+)?

The InChIKey is ZSVPOPBHTIISNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H48BN5.Pt/c1-31(2)41-19-13-20-42(32(3)4)45(41)35-27-48-51(29-35)39-17-11-15-37(25-39)47-23-9-10-24-50(47)38-16-12-18-40(26-38)52-30-36(28-49-52)46-43(33(5)6)21-14-22-44(46)34(7)8;/h9-24,27-34H,1-8H3;/q-2;+2.

What are the key properties of 1,2-bis[3-[4-[2,6-di(propan-2-yl)phenyl]pyrazol-1-yl]benzene-2-id-1-yl]azaborinine;platinum(2+)?

1,2-bis[3-[4-[2,6-di(propan-2-yl)phenyl]pyrazol-1-yl]benzene-2-id-1-yl]azaborinine;platinum(2+) has a molecular weight of 876.81 g/mol, XLogP of 10.81, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2-bis[3-[4-[2,6-di(propan-2-yl)phenyl]pyrazol-1-yl]benzene-2-id-1-yl]azaborinine;platinum(2+) is sourced from PubChem (CID 166028838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).