CID 159756750

C143H118B3N12Pt3-9 — CID 159756750

About CID 159756750

CID 159756750 (PubChem CID 159756750) has the molecular formula C143H118B3N12Pt3-9 and a molecular weight of 2622.27 g/mol.

Molecular Properties

• Compound Name: CID 159756750
• PubChem CID: 159756750
• Molecular Formula: C143H118B3N12Pt3-9
• Molecular Weight: 2622.27 g/mol
• Exact Mass: 2620.89
• IUPAC Name: —
• SMILES: Cc1cc(-c2[c-]c(B(c3[c-]c(N4[CH-]N(c5ccccc5)C(c5ccccc5)=N4)ccc3)c3c(C)cc(C)cc3C)ccc2)nc(-c2ccccc2)c1.Cc1cc(C)c(B(c2[c-]c(-c3cc(C(C)(C)C)cc(-c4ccccc4)n3)ccc2)c2[c-]c(N3[CH-]N(c4ccccc4)C(c4ccccc4)=N3)ccc2)c(C)c1.Cc1cc(C)c(B(c2[c-]c(-c3cccc(-c4ccccc4)n3)ccc2)c2[c-]c(N3[CH-]N(c4ccccc4)C(c4ccccc4)=N3)ccc2)c(C)c1.[Pt].[Pt].[Pt]
• InChI: InChI=1S/C50H44BN4.C47H38BN4.C46H36BN4.3Pt/c1-35-28-36(2)48(37(3)29-35)51(42-23-16-22-40(30-42)47-32-41(50(4,5)6)31-46(52-47)38-18-10-7-11-19-38)43-24-17-27-45(33-43)55-34-54(44-25-14-9-15-26-44)49(53-55)39-20-12-8-13-21-39;1-33-26-35(3)46(36(4)27-33)48(40-21-14-20-39(30-40)45-29-34(2)28-44(49-45)37-16-8-5-9-17-37)41-22-15-25-43(31-41)52-32-51(42-23-12-7-13-24-42)47(50-52)38-18-10-6-11-19-38;1-33-28-34(2)45(35(3)29-33)47(39-21-13-20-38(30-39)44-27-15-26-43(48-44)36-16-7-4-8-17-36)40-22-14-25-42(31-40)51-32-50(41-23-11-6-12-24-41)46(49-51)37-18-9-5-10-19-37;;;/h7-29,31-32,34H,1-6H3;5-29,32H,1-4H3;4-29,32H,1-3H3;;;/q3*-3
• InChIKey: VCJAKBOVRGZDTO-UHFFFAOYSA-N
• XLogP: 26.39
• TPSA: 95.19 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2622.27
LogP ≤ 5	26.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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 CID 159756750?

The IUPAC name of CID 159756750 (CID 159756750) is not available.

What is the SMILES notation for CID 159756750?

The canonical SMILES for CID 159756750 is Cc1cc(-c2[c-]c(B(c3[c-]c(N4[CH-]N(c5ccccc5)C(c5ccccc5)=N4)ccc3)c3c(C)cc(C)cc3C)ccc2)nc(-c2ccccc2)c1.Cc1cc(C)c(B(c2[c-]c(-c3cc(C(C)(C)C)cc(-c4ccccc4)n3)ccc2)c2[c-]c(N3[CH-]N(c4ccccc4)C(c4ccccc4)=N3)ccc2)c(C)c1.Cc1cc(C)c(B(c2[c-]c(-c3cccc(-c4ccccc4)n3)ccc2)c2[c-]c(N3[CH-]N(c4ccccc4)C(c4ccccc4)=N3)ccc2)c(C)c1.[Pt].[Pt].[Pt].

What is the InChIKey of CID 159756750?

The InChIKey is VCJAKBOVRGZDTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H44BN4.C47H38BN4.C46H36BN4.3Pt/c1-35-28-36(2)48(37(3)29-35)51(42-23-16-22-40(30-42)47-32-41(50(4,5)6)31-46(52-47)38-18-10-7-11-19-38)43-24-17-27-45(33-43)55-34-54(44-25-14-9-15-26-44)49(53-55)39-20-12-8-13-21-39;1-33-26-35(3)46(36(4)27-33)48(40-21-14-20-39(30-40)45-29-34(2)28-44(49-45)37-16-8-5-9-17-37)41-22-15-25-43(31-41)52-32-51(42-23-12-7-13-24-42)47(50-52)38-18-10-6-11-19-38;1-33-28-34(2)45(35(3)29-33)47(39-21-13-20-38(30-39)44-27-15-26-43(48-44)36-16-7-4-8-17-36)40-22-14-25-42(31-40)51-32-50(41-23-11-6-12-24-41)46(49-51)37-18-9-5-10-19-37;;;/h7-29,31-32,34H,1-6H3;5-29,32H,1-4H3;4-29,32H,1-3H3;;;/q3*-3;;;.

What are the key properties of CID 159756750?

CID 159756750 has a molecular weight of 2622.27 g/mol, XLogP of 26.39, 24 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159756750 is sourced from PubChem (CID 159756750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).