CID 161492002

C122H107B3N15Pt3-9 — CID 161492002

About CID 161492002

CID 161492002 (PubChem CID 161492002) has the molecular formula C122H107B3N15Pt3-9 and a molecular weight of 2400.97 g/mol.

Molecular Properties

• Compound Name: CID 161492002
• PubChem CID: 161492002
• 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(-c4cc(C)n([C@@H]5C=CC=CC5)n4)ccc3)c3c(C)cc(C)cc3C)ccc2)[CH-]N1c1ccccc1.Cc1cc(C)c(B(c2[c-]c(-c3cc(-c4ccccc4)n([C@@H]4C=CC=CC4)n3)ccc2)c2[c-]c(N3[CH-]N(c4ccccc4)C=N3)ccc2)c(C)c1.Cc1cc(C)c(B(c2[c-]c(-c3ccn([C@@H]4C=CC=CC4)n3)ccc2)c2[c-]c(N3[CH-]N(c4ccccc4)C=N3)ccc2)c(C)c1.[Pt].[Pt].[Pt]
• InChI: InChI=1S/C44H37BN5.C40H37BN5.C38H33BN5.3Pt/c1-32-25-33(2)44(34(3)26-32)45(38-19-14-24-41(28-38)49-31-48(30-46-49)39-20-9-5-10-21-39)37-18-13-17-36(27-37)42-29-43(35-15-7-4-8-16-35)50(47-42)40-22-11-6-12-23-40;1-28-22-29(2)40(30(3)23-28)41(34-15-12-14-33(25-34)39-24-31(4)46(43-39)37-19-10-7-11-20-37)35-16-13-21-38(26-35)45-27-44(32(5)42-45)36-17-8-6-9-18-36;1-28-22-29(2)38(30(3)23-28)39(32-13-10-12-31(24-32)37-20-21-43(41-37)35-17-8-5-9-18-35)33-14-11-19-36(25-33)44-27-42(26-40-44)34-15-6-4-7-16-34;;;/h4-22,24-26,29-31,40H,23H2,1-3H3;6-19,21-24,27,37H,20H2,1-5H3;4-17,19-23,26-27,35H,18H2,1-3H3;;;/q3*-3;;;/t40-;37-;35-;;;/m111.../s1
• InChIKey: ILZDGEPTQRIHED-INRBRRPGSA-N
• XLogP: 20.47
• 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	20.47
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 161492002?

The IUPAC name of CID 161492002 (CID 161492002) is not available.

What is the SMILES notation for CID 161492002?

The canonical SMILES for CID 161492002 is CC1=NN(c2[c-]c(B(c3[c-]c(-c4cc(C)n([C@@H]5C=CC=CC5)n4)ccc3)c3c(C)cc(C)cc3C)ccc2)[CH-]N1c1ccccc1.Cc1cc(C)c(B(c2[c-]c(-c3cc(-c4ccccc4)n([C@@H]4C=CC=CC4)n3)ccc2)c2[c-]c(N3[CH-]N(c4ccccc4)C=N3)ccc2)c(C)c1.Cc1cc(C)c(B(c2[c-]c(-c3ccn([C@@H]4C=CC=CC4)n3)ccc2)c2[c-]c(N3[CH-]N(c4ccccc4)C=N3)ccc2)c(C)c1.[Pt].[Pt].[Pt].

What is the InChIKey of CID 161492002?

The InChIKey is ILZDGEPTQRIHED-INRBRRPGSA-N. The full InChI is InChI=1S/C44H37BN5.C40H37BN5.C38H33BN5.3Pt/c1-32-25-33(2)44(34(3)26-32)45(38-19-14-24-41(28-38)49-31-48(30-46-49)39-20-9-5-10-21-39)37-18-13-17-36(27-37)42-29-43(35-15-7-4-8-16-35)50(47-42)40-22-11-6-12-23-40;1-28-22-29(2)40(30(3)23-28)41(34-15-12-14-33(25-34)39-24-31(4)46(43-39)37-19-10-7-11-20-37)35-16-13-21-38(26-35)45-27-44(32(5)42-45)36-17-8-6-9-18-36;1-28-22-29(2)38(30(3)23-28)39(32-13-10-12-31(24-32)37-20-21-43(41-37)35-17-8-5-9-18-35)33-14-11-19-36(25-33)44-27-42(26-40-44)34-15-6-4-7-16-34;;;/h4-22,24-26,29-31,40H,23H2,1-3H3;6-19,21-24,27,37H,20H2,1-5H3;4-17,19-23,26-27,35H,18H2,1-3H3;;;/q3*-3;;;/t40-;37-;35-;;;/m111.../s1.

What are the key properties of CID 161492002?

CID 161492002 has a molecular weight of 2400.97 g/mol, XLogP of 20.47, 22 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for CID 161492002 is sourced from PubChem (CID 161492002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).