CID 160664845

C134H85B3N12O6Pt3 — CID 160664845

About CID 160664845

CID 160664845 (PubChem CID 160664845) has the molecular formula C134H85B3N12O6Pt3 and a molecular weight of 2576.90 g/mol.

Molecular Properties

• Compound Name: CID 160664845
• PubChem CID: 160664845
• Molecular Formula: C134H85B3N12O6Pt3
• Molecular Weight: 2576.90 g/mol
• Exact Mass: 2575.59
• IUPAC Name: —
• SMILES: CC(C)c1cc2c3c(c1)Oc1cc4c5ccccc5n(-c5ccccn5)c4[c-]c1B3c1[c-]c(-c3nc4ccccc4n3-c3ccccc3)ccc1O2.CC(C)c1cc2c3c(c1)Oc1cc4c5ccccc5n(-c5ccccn5)c4[c-]c1B3c1[c-]c(-c3nc4ccccc4n3-c3ccccc3)ccc1O2.Cc1cc(C)c2c3c1Oc1ccc(-c4nc5ccccc5n4-c4ccccc4)[c-]c1B3c1[c-]c3c(cc1O2)c1ccccc1n3-c1ccccn1.[Pt+2].[Pt+2].[Pt+2]
• InChI: InChI=1S/2C45H29BN4O2.C44H27BN4O2.3Pt/c2*1-27(2)29-23-41-44-42(24-29)52-40-25-32-31-14-6-8-16-36(31)50(43-18-10-11-21-47-43)38(32)26-34(40)46(44)33-22-28(19-20-39(33)51-41)45-48-35-15-7-9-17-37(35)49(45)30-12-4-3-5-13-30;1-26-22-27(2)43-41-42(26)50-38-20-19-28(44-47-34-15-7-9-17-36(34)48(44)29-12-4-3-5-13-29)23-32(38)45(41)33-25-37-31(24-39(33)51-43)30-14-6-8-16-35(30)49(37)40-18-10-11-21-46-40;;;/h2*3-21,23-25,27H,1-2H3;3-22,24H,1-2H3;;;/q3*-2;3*+2
• InChIKey: MWVTZOREQONOPN-UHFFFAOYSA-N
• XLogP: 25.39
• TPSA: 162.30 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2576.90
LogP ≤ 5	25.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

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 160664845?

The IUPAC name of CID 160664845 (CID 160664845) is not available.

What is the SMILES notation for CID 160664845?

The canonical SMILES for CID 160664845 is CC(C)c1cc2c3c(c1)Oc1cc4c5ccccc5n(-c5ccccn5)c4[c-]c1B3c1[c-]c(-c3nc4ccccc4n3-c3ccccc3)ccc1O2.CC(C)c1cc2c3c(c1)Oc1cc4c5ccccc5n(-c5ccccn5)c4[c-]c1B3c1[c-]c(-c3nc4ccccc4n3-c3ccccc3)ccc1O2.Cc1cc(C)c2c3c1Oc1ccc(-c4nc5ccccc5n4-c4ccccc4)[c-]c1B3c1[c-]c3c(cc1O2)c1ccccc1n3-c1ccccn1.[Pt+2].[Pt+2].[Pt+2].

What is the InChIKey of CID 160664845?

The InChIKey is MWVTZOREQONOPN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C45H29BN4O2.C44H27BN4O2.3Pt/c2*1-27(2)29-23-41-44-42(24-29)52-40-25-32-31-14-6-8-16-36(31)50(43-18-10-11-21-47-43)38(32)26-34(40)46(44)33-22-28(19-20-39(33)51-41)45-48-35-15-7-9-17-37(35)49(45)30-12-4-3-5-13-30;1-26-22-27(2)43-41-42(26)50-38-20-19-28(44-47-34-15-7-9-17-36(34)48(44)29-12-4-3-5-13-29)23-32(38)45(41)33-25-37-31(24-39(33)51-43)30-14-6-8-16-35(30)49(37)40-18-10-11-21-46-40;;;/h2*3-21,23-25,27H,1-2H3;3-22,24H,1-2H3;;;/q3*-2;3*+2.

What are the key properties of CID 160664845?

CID 160664845 has a molecular weight of 2576.90 g/mol, XLogP of 25.39, 11 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for CID 160664845 is sourced from PubChem (CID 160664845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).