CID 162094965

C125H113B3N15Pt3-9 — CID 162094965

About CID 162094965

CID 162094965 (PubChem CID 162094965) has the molecular formula C125H113B3N15Pt3-9 and a molecular weight of 2443.05 g/mol.

Molecular Properties

• Compound Name: CID 162094965
• PubChem CID: 162094965
• Molecular Formula: C125H113B3N15Pt3-9
• Molecular Weight: 2443.05 g/mol
• Exact Mass: 2441.86
• IUPAC Name: —
• SMILES: CC1=NN(c2[c-]c(B(c3[c-]c(-c4nc([C@@H]5C=CC=CC5)c(C)n4C)ccc3)c3c(C)cc(C)cc3C)ccc2)[CH-]N1c1ccccc1.Cc1cc(C)c(B(c2[c-]c(-c3nc([C@@H]4C=CC=CC4)c(-c4ccccc4)n3C)ccc2)c2[c-]c(N3[CH-]N(c4ccccc4)C=N3)ccc2)c(C)c1.Cc1cc(C)c(B(c2[c-]c(-c3nc([C@@H]4C=CC=CC4)cn3C)ccc2)c2[c-]c(N3[CH-]N(c4ccccc4)C=N3)ccc2)c(C)c1.[Pt].[Pt].[Pt]
• InChI: InChI=1S/C45H39BN5.C41H39BN5.C39H35BN5.3Pt/c1-32-26-33(2)42(34(3)27-32)46(39-22-15-25-41(29-39)51-31-50(30-47-51)40-23-12-7-13-24-40)38-21-14-20-37(28-38)45-48-43(35-16-8-5-9-17-35)44(49(45)4)36-18-10-6-11-19-36;1-28-23-29(2)39(30(3)24-28)42(36-19-14-22-38(26-36)47-27-46(32(5)44-47)37-20-11-8-12-21-37)35-18-13-17-34(25-35)41-43-40(31(4)45(41)6)33-15-9-7-10-16-33;1-28-21-29(2)38(30(3)22-28)40(34-17-12-20-36(24-34)45-27-44(26-41-45)35-18-9-6-10-19-35)33-16-11-15-32(23-33)39-42-37(25-43(39)4)31-13-7-5-8-14-31;;;/h5-16,18-27,30-31,35H,17H2,1-4H3;7-15,17-24,27,33H,16H2,1-6H3;5-13,15-22,25-27,31H,14H2,1-4H3;;;/q3*-3;;;/t35-;33-;31-;;;/m111.../s1
• InChIKey: TUFQIROMROHVAR-IETCJDMGSA-N
• XLogP: 20.71
• TPSA: 109.98 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 22
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2443.05
LogP ≤ 5	20.71
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 162094965?

The IUPAC name of CID 162094965 (CID 162094965) is not available.

What is the SMILES notation for CID 162094965?

The canonical SMILES for CID 162094965 is CC1=NN(c2[c-]c(B(c3[c-]c(-c4nc([C@@H]5C=CC=CC5)c(C)n4C)ccc3)c3c(C)cc(C)cc3C)ccc2)[CH-]N1c1ccccc1.Cc1cc(C)c(B(c2[c-]c(-c3nc([C@@H]4C=CC=CC4)c(-c4ccccc4)n3C)ccc2)c2[c-]c(N3[CH-]N(c4ccccc4)C=N3)ccc2)c(C)c1.Cc1cc(C)c(B(c2[c-]c(-c3nc([C@@H]4C=CC=CC4)cn3C)ccc2)c2[c-]c(N3[CH-]N(c4ccccc4)C=N3)ccc2)c(C)c1.[Pt].[Pt].[Pt].

What is the InChIKey of CID 162094965?

The InChIKey is TUFQIROMROHVAR-IETCJDMGSA-N. The full InChI is InChI=1S/C45H39BN5.C41H39BN5.C39H35BN5.3Pt/c1-32-26-33(2)42(34(3)27-32)46(39-22-15-25-41(29-39)51-31-50(30-47-51)40-23-12-7-13-24-40)38-21-14-20-37(28-38)45-48-43(35-16-8-5-9-17-35)44(49(45)4)36-18-10-6-11-19-36;1-28-23-29(2)39(30(3)24-28)42(36-19-14-22-38(26-36)47-27-46(32(5)44-47)37-20-11-8-12-21-37)35-18-13-17-34(25-35)41-43-40(31(4)45(41)6)33-15-9-7-10-16-33;1-28-21-29(2)38(30(3)22-28)40(34-17-12-20-36(24-34)45-27-44(26-41-45)35-18-9-6-10-19-35)33-16-11-15-32(23-33)39-42-37(25-43(39)4)31-13-7-5-8-14-31;;;/h5-16,18-27,30-31,35H,17H2,1-4H3;7-15,17-24,27,33H,16H2,1-6H3;5-13,15-22,25-27,31H,14H2,1-4H3;;;/q3*-3;;;/t35-;33-;31-;;;/m111.../s1.

What are the key properties of CID 162094965?

CID 162094965 has a molecular weight of 2443.05 g/mol, XLogP of 20.71, 22 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for CID 162094965 is sourced from PubChem (CID 162094965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).