CID 162085157

C122H107B3N15Pt3-9 — CID 162085157

About CID 162085157

CID 162085157 (PubChem CID 162085157) has the molecular formula C122H107B3N15Pt3-9 and a molecular weight of 2400.97 g/mol.

Molecular Properties

• Compound Name: CID 162085157
• PubChem CID: 162085157
• Molecular Formula: C122H107B3N15Pt3-9
• Molecular Weight: 2400.97 g/mol
• Exact Mass: 2399.81
• IUPAC Name: —
• SMILES: CC1=NN(c2[c-]c(B(c3[c-]c(-n4cc(C)c([C@@H]5C=CC=CC5)n4)ccc3)c3c(C)cc(C)cc3C)ccc2)[CH-]N1c1ccccc1.Cc1cc(C)c(B(c2[c-]c(N3[CH-]N(c4ccccc4)C=N3)ccc2)c2[c-]c(-n3cc(-c4ccccc4)c([C@@H]4C=CC=CC4)n3)ccc2)c(C)c1.Cc1cc(C)c(B(c2[c-]c(N3[CH-]N(c4ccccc4)C=N3)ccc2)c2[c-]c(-n3ccc([C@@H]4C=CC=CC4)n3)ccc2)c(C)c1.[Pt].[Pt].[Pt]
• InChI: InChI=1S/C44H37BN5.C40H37BN5.C38H33BN5.3Pt/c1-32-25-33(2)43(34(3)26-32)45(38-20-14-24-41(28-38)50-31-48(30-46-50)39-21-11-6-12-22-39)37-19-13-23-40(27-37)49-29-42(35-15-7-4-8-16-35)44(47-49)36-17-9-5-10-18-36;1-28-22-29(2)39(30(3)23-28)41(34-16-12-20-37(24-34)45-26-31(4)40(43-45)33-14-8-6-9-15-33)35-17-13-21-38(25-35)46-27-44(32(5)42-46)36-18-10-7-11-19-36;1-28-22-29(2)38(30(3)23-28)39(32-14-10-18-35(24-32)43-21-20-37(41-43)31-12-6-4-7-13-31)33-15-11-19-36(25-33)44-27-42(26-40-44)34-16-8-5-9-17-34;;;/h4-17,19-26,29-31,36H,18H2,1-3H3;6-14,16-23,26-27,33H,15H2,1-5H3;4-12,14-23,26-27,31H,13H2,1-3H3;;;/q3*-3;;;/t36-;33-;31-;;;/m111.../s1
• InChIKey: PDJYJCJQNXXOMW-WDRYPYMRSA-N
• XLogP: 20.07
• TPSA: 109.98 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 22
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2400.97
LogP ≤ 5	20.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

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 162085157?

The IUPAC name of CID 162085157 (CID 162085157) is not available.

What is the SMILES notation for CID 162085157?

The canonical SMILES for CID 162085157 is CC1=NN(c2[c-]c(B(c3[c-]c(-n4cc(C)c([C@@H]5C=CC=CC5)n4)ccc3)c3c(C)cc(C)cc3C)ccc2)[CH-]N1c1ccccc1.Cc1cc(C)c(B(c2[c-]c(N3[CH-]N(c4ccccc4)C=N3)ccc2)c2[c-]c(-n3cc(-c4ccccc4)c([C@@H]4C=CC=CC4)n3)ccc2)c(C)c1.Cc1cc(C)c(B(c2[c-]c(N3[CH-]N(c4ccccc4)C=N3)ccc2)c2[c-]c(-n3ccc([C@@H]4C=CC=CC4)n3)ccc2)c(C)c1.[Pt].[Pt].[Pt].

What is the InChIKey of CID 162085157?

The InChIKey is PDJYJCJQNXXOMW-WDRYPYMRSA-N. The full InChI is InChI=1S/C44H37BN5.C40H37BN5.C38H33BN5.3Pt/c1-32-25-33(2)43(34(3)26-32)45(38-20-14-24-41(28-38)50-31-48(30-46-50)39-21-11-6-12-22-39)37-19-13-23-40(27-37)49-29-42(35-15-7-4-8-16-35)44(47-49)36-17-9-5-10-18-36;1-28-22-29(2)39(30(3)23-28)41(34-16-12-20-37(24-34)45-26-31(4)40(43-45)33-14-8-6-9-15-33)35-17-13-21-38(25-35)46-27-44(32(5)42-46)36-18-10-7-11-19-36;1-28-22-29(2)38(30(3)23-28)39(32-14-10-18-35(24-32)43-21-20-37(41-43)31-12-6-4-7-13-31)33-15-11-19-36(25-33)44-27-42(26-40-44)34-16-8-5-9-17-34;;;/h4-17,19-26,29-31,36H,18H2,1-3H3;6-14,16-23,26-27,33H,15H2,1-5H3;4-12,14-23,26-27,31H,13H2,1-3H3;;;/q3*-3;;;/t36-;33-;31-;;;/m111.../s1.

What are the key properties of CID 162085157?

CID 162085157 has a molecular weight of 2400.97 g/mol, XLogP of 20.07, 22 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for CID 162085157 is sourced from PubChem (CID 162085157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).