CID 162273396

C123H75B4N25Pt4-6 — CID 162273396

About CID 162273396

CID 162273396 (PubChem CID 162273396) has the molecular formula C123H75B4N25Pt4-6 and a molecular weight of 2726.69 g/mol.

Molecular Properties

• Compound Name: CID 162273396
• PubChem CID: 162273396
• Molecular Formula: C123H75B4N25Pt4-6
• Molecular Weight: 2726.69 g/mol
• Exact Mass: 2725.56
• IUPAC Name: —
• SMILES: CN1[CH-]N(c2[c-]c3c(cc2)-c2ccccc2B2c4ccccc4-c4ccc(-n5nccn5)[c-]c4N23)C=N1.[Pt+2].[Pt+2].[Pt].[Pt].[c-]1c(-c2ccccn2)ccc2c1N1B(c3ccccc3-2)c2ccccc2-c2ccc(-n3nccn3)[c-]c21.[c-]1c(-n2nccn2)ccc2c1N1B(c3ccccc3-2)c2ccccc2-c2ccc(-n3nccn3)[c-]c21.[c-]1c(N2C=CN(c3ccccc3)[CH-]2)ccc2c1N1B(c3ccccc3-2)c2ccccc2-c2ccc(-n3nccn3)[c-]c21
• InChI: InChI=1S/C35H22BN6.C31H18BN5.C29H19BN7.C28H16BN7.4Pt/c1-2-8-25(9-3-1)39-20-21-40(24-39)26-14-16-30-28-10-4-6-12-32(28)36-33-13-7-5-11-29(33)31-17-15-27(42-37-18-19-38-42)23-35(31)41(36)34(30)22-26;1-3-9-27-23(7-1)25-14-12-21(29-11-5-6-16-33-29)19-30(25)36-31-20-22(37-34-17-18-35-37)13-15-26(31)24-8-2-4-10-28(24)32(27)36;1-34-19-35(18-33-34)20-10-12-24-22-6-2-4-8-26(22)30-27-9-5-3-7-23(27)25-13-11-21(37-31-14-15-32-37)17-29(25)36(30)28(24)16-20;1-3-7-25-21(5-1)23-11-9-19(35-30-13-14-31-35)17-27(23)34-28-18-20(36-32-15-16-33-36)10-12-24(28)22-6-2-4-8-26(22)29(25)34;;;;/h1-21,24H;1-18H;2-15,18-19H,1H3;1-16H;;;;/q-3;-2;-3;-2;;;2*+2
• InChIKey: QLSONOOXXJSLMV-UHFFFAOYSA-N
• XLogP: 17.45
• TPSA: 204.72 Ų
• H-Bond Acceptors: 25
• Rotatable Bonds: 9
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2726.69
LogP ≤ 5	17.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	25

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 162273396?

The IUPAC name of CID 162273396 (CID 162273396) is not available.

What is the SMILES notation for CID 162273396?

The canonical SMILES for CID 162273396 is CN1[CH-]N(c2[c-]c3c(cc2)-c2ccccc2B2c4ccccc4-c4ccc(-n5nccn5)[c-]c4N23)C=N1.[Pt+2].[Pt+2].[Pt].[Pt].[c-]1c(-c2ccccn2)ccc2c1N1B(c3ccccc3-2)c2ccccc2-c2ccc(-n3nccn3)[c-]c21.[c-]1c(-n2nccn2)ccc2c1N1B(c3ccccc3-2)c2ccccc2-c2ccc(-n3nccn3)[c-]c21.[c-]1c(N2C=CN(c3ccccc3)[CH-]2)ccc2c1N1B(c3ccccc3-2)c2ccccc2-c2ccc(-n3nccn3)[c-]c21.

What is the InChIKey of CID 162273396?

The InChIKey is QLSONOOXXJSLMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H22BN6.C31H18BN5.C29H19BN7.C28H16BN7.4Pt/c1-2-8-25(9-3-1)39-20-21-40(24-39)26-14-16-30-28-10-4-6-12-32(28)36-33-13-7-5-11-29(33)31-17-15-27(42-37-18-19-38-42)23-35(31)41(36)34(30)22-26;1-3-9-27-23(7-1)25-14-12-21(29-11-5-6-16-33-29)19-30(25)36-31-20-22(37-34-17-18-35-37)13-15-26(31)24-8-2-4-10-28(24)32(27)36;1-34-19-35(18-33-34)20-10-12-24-22-6-2-4-8-26(22)30-27-9-5-3-7-23(27)25-13-11-21(37-31-14-15-32-37)17-29(25)36(30)28(24)16-20;1-3-7-25-21(5-1)23-11-9-19(35-30-13-14-31-35)17-27(23)34-28-18-20(36-32-15-16-33-36)10-12-24(28)22-6-2-4-8-26(22)29(25)34;;;;/h1-21,24H;1-18H;2-15,18-19H,1H3;1-16H;;;;/q-3;-2;-3;-2;;;2*+2.

What are the key properties of CID 162273396?

CID 162273396 has a molecular weight of 2726.69 g/mol, XLogP of 17.45, 9 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for CID 162273396 is sourced from PubChem (CID 162273396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).